# Initialize model boundary p p p kim init ${model} metal unit_conversion_mode kim init Sim_LAMMPS_CoreShell_MitchellFincham_1993_CaF__SM_676649151762_000 metal unit_conversion_mode #=== KIM is looking for 'Portable Models' in these directories === # 1: . # 2: /scratch.global/bwaters/jobs/bwaters/job-73e92f85-1fdb-4bad-95b3-bc2be82f886a-007-15a6fe92-a110-41f3-a2d1-7d0103c6de6a/TE_626869503943_000-and-SM_676649151762_000-1709929942/staged_job_files/repository/mo # 3: /home/tadmor/bwaters/.kim-api/2.3.0+GNU.GNU.GNU.2024-03-08-19-40-46/portable-models-dir # 4: /usr/local/lib/kim-api/portable-models #=== KIM is looking for 'Simulator Models' in these directories === # 1: . # 2: /scratch.global/bwaters/jobs/bwaters/job-73e92f85-1fdb-4bad-95b3-bc2be82f886a-007-15a6fe92-a110-41f3-a2d1-7d0103c6de6a/TE_626869503943_000-and-SM_676649151762_000-1709929942/staged_job_files/repository/sm # 3: /home/tadmor/bwaters/.kim-api/2.3.0+GNU.GNU.GNU.2024-03-08-19-40-46/simulator-models-dir # 4: /usr/local/lib/kim-api/simulator-models #=== BEGIN kim init ========================================== # Using KIM Simulator Model : Sim_LAMMPS_CoreShell_MitchellFincham_1993_CaF__SM_676649151762_000 # For Simulator : LAMMPS 28 Mar 2023 - Update 1 # Running on : LAMMPS 2 Aug 2023 # # Conversion factors from metal to metal: variable _u_mass internal 1.000000000000e+00 variable _u_distance internal 1.000000000000e+00 variable _u_time internal 1.000000000000e+00 variable _u_energy internal 1.000000000000e+00 variable _u_velocity internal 1.000000000000e+00 variable _u_force internal 1.000000000000e+00 variable _u_torque internal 1.000000000000e+00 variable _u_temperature internal 1.000000000000e+00 variable _u_pressure internal 1.000000000000e+00 variable _u_viscosity internal 1.000000000000e+00 variable _u_charge internal 1.000000000000e+00 variable _u_dipole internal 1.000000000000e+00 variable _u_efield internal 1.000000000000e+00 variable _u_density internal 1.000000000000e+00 # units metal neighbor 2.0 bin # Angstroms timestep 1.0e-3 # picoseconds atom_style full neigh_modify one 4000 #=== END kim init ============================================ # Read and set up geometry, topology and model print "==============================================================" ============================================================== print "Input datafile = ${datafile}" Input datafile = input0.dat print "==============================================================" ============================================================== read_data ${datafile} read_data input0.dat Reading data file ... orthogonal box = (0 0 0) to (3.7485 3.7485 3.0196) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading bond labelmap ... reading atoms ... 6 atoms scanning bonds ... 1 = max bonds/atom reading bonds ... 3 bonds Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 1 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.000 seconds read_data CPU = 0.007 seconds change_box all triclinic Changing box ... triclinic box = (0 0 0) to (3.7485 3.7485 3.0196) with tilt (0 0 0) kim interactions fixed_types #=== BEGIN kim interactions ================================== variable kim_update equal 0 variable kim_periodic equal 1 comm_modify vel yes bond_style harmonic if "${kim_periodic} != 0" then "pair_style born/coul/long/cs 20.0 20.0" pair_style born/coul/long/cs 20.0 20.0 if "${kim_periodic} != 0" then "kspace_style ewald 1.0e-6" kspace_style ewald 1.0e-6 if "${kim_periodic} == 0" then "kspace_style none" if "${kim_periodic} == 2" then "kspace_modify slab 3.0" if "${kim_periodic} == 0" then "variable kim_cutoff equal ((lx+xy+xz)^2+(ly+yz)^2+(lz)^2)^(1/2)" if "${kim_periodic} == 0" then "pair_style born/coul/dsf/cs 0.1 20.0 ${kim_cutoff}" include /tmp/kim-shared-library-parameter-file-directory-XXXXXX6GdY64/cs.lammps pair_coeff * * 0.0 1.0 0.0 0.0 0.0 # note below the Ca shell has a large positive charge and # the core has a negative charge to provide the correct total charge. # This, although physically unreasonable, is the correct parameter \ # fitted by the authors to studied properties. # There is also no non-Coulombic Ca-Ca interaction. if """ $(is_typelabel(atom,CaC)) """ then """ mass CaC 36.072 """ """ set type CaC charge -3.24 """ mass CaC 36.072 set type CaC charge -3.24 Setting atom values ... 1 settings made for charge if """ $(is_typelabel(atom,FC)) """ then """ mass FC 17.098562844 """ """ set type FC charge 1.38 """ mass FC 17.098562844 set type FC charge 1.38 Setting atom values ... 2 settings made for charge if """ $(is_typelabel(atom,CaS)) """ then """ mass CaS 4.008 """ """ set type CaS charge 5.24 """ mass CaS 4.008 set type CaS charge 5.24 Setting atom values ... 1 settings made for charge if """ $(is_typelabel(atom,FS)) """ then """ mass FS 1.899840316 """ """ set type FS charge -2.38 """ """ pair_coeff FS FS 1801.01 0.2930 0.0 109.1 0.0 """ mass FS 1.899840316 set type FS charge -2.38 Setting atom values ... 2 settings made for charge pair_coeff FS FS 1801.01 0.2930 0.0 109.1 0.0 if """ $(is_typelabel(atom,CaS)) && $(is_typelabel(atom,FS)) """ then """ pair_coeff CaS FS 1329.61 0.2979 0.0 0.0 0.0 """ pair_coeff CaS FS 1329.61 0.2979 0.0 0.0 0.0 if """ $(is_typelabel(bond,CaC-CaS)) """ then """ bond_coeff CaC-CaS 309.9 0.0 """ bond_coeff CaC-CaS 309.9 0.0 if """ $(is_typelabel(bond,CaS-CaC)) """ then """ bond_coeff CaS-CaC 309.9 0.0 """ if """ $(is_typelabel(bond,FC-FS)) """ then """ bond_coeff FC-FS 101.2 0.0 """ bond_coeff FC-FS 101.2 0.0 if """ $(is_typelabel(bond,FS-FC)) """ then """ bond_coeff FS-FC 101.2 0.0 """ #=== END kim interactions ==================================== timestep $(0.00025*v__u_time) timestep 0.0002500000000000000052 # Set up variables that are in metal units regardless of model's native units variable fmax_eVperA equal fmax/${_u_force} variable fmax_eVperA equal fmax/1 variable delx_A equal (xhi-xlo)/${_u_distance} variable delx_A equal (xhi-xlo)/1 variable dely_A equal (yhi-ylo)/${_u_distance} variable dely_A equal (yhi-ylo)/1 variable delz_A equal (zhi-zlo)/${_u_distance} variable delz_A equal (zhi-zlo)/1 variable xy_A equal xy/${_u_distance} variable xy_A equal xy/1 variable xz_A equal xz/${_u_distance} variable xz_A equal xz/1 variable yz_A equal yz/${_u_distance} variable yz_A equal yz/1 variable E_eV equal pe/${_u_energy} # Note that we will use thermo_modify norm yes later, so this is automatically per atom variable E_eV equal pe/1 variable pxx_bar equal pxx/${_u_pressure} variable pxx_bar equal pxx/1 variable pyy_bar equal pyy/${_u_pressure} variable pyy_bar equal pyy/1 variable pzz_bar equal pzz/${_u_pressure} variable pzz_bar equal pzz/1 variable pxy_bar equal pxy/${_u_pressure} variable pxy_bar equal pxy/1 variable pyz_bar equal pyz/${_u_pressure} variable pyz_bar equal pyz/1 variable pxz_bar equal pxz/${_u_pressure} variable pxz_bar equal pxz/1 thermo 1000 thermo_style custom step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar pe pxx pyy pzz pxy pxz pyz thermo_modify norm yes # Do a sequence of minimizations alternating between box minimization and # minimization of internal atom positions variable num loop 1 100 label minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 1 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string 0 variable xhi_orig string $(xhi) variable xhi_orig string 3.7484999999999999432 variable ylo_orig string $(ylo) variable ylo_orig string 0 variable yhi_orig string $(yhi) variable yhi_orig string 3.7484999999999999432 variable zlo_orig string $(zlo) variable zlo_orig string 0 variable zhi_orig string $(zhi) variable zhi_orig string 3.0196000000000000618 variable xy_orig string $(xy) variable xy_orig string 0 variable xz_orig string $(xz) variable xz_orig string 0 variable yz_orig string $(yz) variable yz_orig string 0 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7297574999999998369 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7297574999999998369 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7297574999999998369 y final 0 3.7297574999999998369 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7297574999999998369 y final 0 3.7297574999999998369 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7297574999999998369 y final 0 3.7297574999999998369 z final 0 3.004502000000000006 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7297574999999998369 y final 0 3.7297574999999998369 z final 0 3.004502000000000006 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7297574999999998369 y final 0 3.7297574999999998369 z final 0 3.004502000000000006 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7297574999999998369 y final 0 3.7297574999999998369 z final 0 3.004502000000000006 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.7297575 3.7485 3.0196) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7297575 3.7297575 3.0196) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7297575 3.7297575 3.004502) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7297575 3.7297575 3.004502) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7297575 3.7297575 3.004502) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7297575 3.7297575 3.004502) with tilt (0 0 0) run 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 @Article{tadmor:elliott:2011, author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker}, title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels}, journal = {{JOM}}, year = 2011, volume = 63, number = 17, pages = {17}, doi = {10.1007/s11837-011-0102-6} } - OpenKIM potential: https://openkim.org/cite/SM_676649151762_000#item-citation CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18855075 estimated absolute RMS force accuracy = 2.3839725e-05 estimated relative force accuracy = 1.6555773e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 22 ghost atom cutoff = 22 binsize = 11, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair born/coul/long/cs, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/tri bin: standard Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.4257935e-14 -4.5105463 -78272.895 -78272.895 -34500.048 5.8322275e-10 5.1862672e-09 5.3503515e-09 -4.5105463 -78272.895 -78272.895 -34500.048 5.8322275e-10 5.1862672e-09 5.3503515e-09 Loop time of 2.555e-06 on 1 procs for 0 steps with 6 atoms 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.555e-06 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19087 ave 19087 max 19087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19087 Ave neighs/atom = 3181.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 63681.945836389444594 variable argminscale string $(v_currscale) variable argminscale string 0.99499999999999999556 variable argminstep string $(v_stepnum) variable argminstep string -20 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.730694624999999931 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.730694624999999931 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.730694624999999931 y final 0 3.730694624999999931 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.730694624999999931 y final 0 3.730694624999999931 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.730694624999999931 y final 0 3.730694624999999931 z final 0 3.0052569000000000088 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.730694624999999931 y final 0 3.730694624999999931 z final 0 3.0052569000000000088 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.730694624999999931 y final 0 3.730694624999999931 z final 0 3.0052569000000000088 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.730694624999999931 y final 0 3.730694624999999931 z final 0 3.0052569000000000088 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.7306946 3.7297575 3.004502) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7306946 3.7306946 3.004502) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7306946 3.7306946 3.0052569) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7306946 3.7306946 3.0052569) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7306946 3.7306946 3.0052569) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7306946 3.7306946 3.0052569) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18854825 estimated absolute RMS force accuracy = 2.3834021e-05 estimated relative force accuracy = 1.6551811e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.7141844e-13 -4.5103387 -78730.518 -78730.518 -35078.021 -6.8893719e-10 1.8680406e-09 2.1162272e-09 -4.5103387 -78730.518 -78730.518 -35078.021 -6.8893719e-10 1.8680406e-09 2.1162272e-09 Loop time of 7.81e-07 on 1 procs for 0 steps with 6 atoms 256.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.81e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19087 ave 19087 max 19087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19087 Ave neighs/atom = 3181.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7316317500000000251 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7316317500000000251 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7316317500000000251 y final 0 3.7316317500000000251 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7316317500000000251 y final 0 3.7316317500000000251 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7316317500000000251 y final 0 3.7316317500000000251 z final 0 3.0060118000000000116 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7316317500000000251 y final 0 3.7316317500000000251 z final 0 3.0060118000000000116 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7316317500000000251 y final 0 3.7316317500000000251 z final 0 3.0060118000000000116 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7316317500000000251 y final 0 3.7316317500000000251 z final 0 3.0060118000000000116 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.7316318 3.7306946 3.0052569) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7316318 3.7316318 3.0052569) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7316318 3.7316318 3.0060118) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7316318 3.7316318 3.0060118) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7316318 3.7316318 3.0060118) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7316318 3.7316318 3.0060118) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18854575 estimated absolute RMS force accuracy = 2.3828321e-05 estimated relative force accuracy = 1.6547853e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.0872193e-13 -4.510129 -79186.726 -79186.726 -35652.515 -2.0188979e-10 2.3539943e-10 4.5006909e-10 -4.510129 -79186.726 -79186.726 -35652.515 -2.0188979e-10 2.3539943e-10 4.5006909e-10 Loop time of 6.41e-07 on 1 procs for 0 steps with 6 atoms 312.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19087 ave 19087 max 19087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19087 Ave neighs/atom = 3181.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7325688750000001193 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7325688750000001193 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7325688750000001193 y final 0 3.7325688750000001193 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7325688750000001193 y final 0 3.7325688750000001193 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7325688750000001193 y final 0 3.7325688750000001193 z final 0 3.0067667000000000144 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7325688750000001193 y final 0 3.7325688750000001193 z final 0 3.0067667000000000144 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7325688750000001193 y final 0 3.7325688750000001193 z final 0 3.0067667000000000144 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7325688750000001193 y final 0 3.7325688750000001193 z final 0 3.0067667000000000144 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.7325689 3.7316318 3.0060118) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7325689 3.7325689 3.0060118) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7325689 3.7325689 3.0067667) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7325689 3.7325689 3.0067667) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7325689 3.7325689 3.0067667) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7325689 3.7325689 3.0067667) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18854326 estimated absolute RMS force accuracy = 2.3822626e-05 estimated relative force accuracy = 1.6543898e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 7.327472e-14 -4.5099055 -79637.969 -79637.969 -36220.833 -5.3778336e-10 5.4755917e-09 5.3465454e-09 -4.5099055 -79637.969 -79637.969 -36220.833 -5.3778336e-10 5.4755917e-09 5.3465454e-09 Loop time of 5.61e-07 on 1 procs for 0 steps with 6 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19087 ave 19087 max 19087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19087 Ave neighs/atom = 3181.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7335059999999997693 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7335059999999997693 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7335059999999997693 y final 0 3.7335059999999997693 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7335059999999997693 y final 0 3.7335059999999997693 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7335059999999997693 y final 0 3.7335059999999997693 z final 0 3.0075216000000000172 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7335059999999997693 y final 0 3.7335059999999997693 z final 0 3.0075216000000000172 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7335059999999997693 y final 0 3.7335059999999997693 z final 0 3.0075216000000000172 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7335059999999997693 y final 0 3.7335059999999997693 z final 0 3.0075216000000000172 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.733506 3.7325689 3.0067667) with tilt (0 0 0) triclinic box = (0 0 0) to (3.733506 3.733506 3.0067667) with tilt (0 0 0) triclinic box = (0 0 0) to (3.733506 3.733506 3.0075216) with tilt (0 0 0) triclinic box = (0 0 0) to (3.733506 3.733506 3.0075216) with tilt (0 0 0) triclinic box = (0 0 0) to (3.733506 3.733506 3.0075216) with tilt (0 0 0) triclinic box = (0 0 0) to (3.733506 3.733506 3.0075216) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18854076 estimated absolute RMS force accuracy = 2.3816934e-05 estimated relative force accuracy = 1.6539946e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 7.283063e-14 -4.5096887 -80087.847 -80087.847 -36792.149 8.7700724e-10 7.0522476e-09 7.6979639e-09 -4.5096887 -80087.847 -80087.847 -36792.149 8.7700724e-10 7.0522476e-09 7.6979639e-09 Loop time of 5.81e-07 on 1 procs for 0 steps with 6 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19023 ave 19023 max 19023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19023 Ave neighs/atom = 3170.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7344431249999998634 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7344431249999998634 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7344431249999998634 y final 0 3.7344431249999998634 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7344431249999998634 y final 0 3.7344431249999998634 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7344431249999998634 y final 0 3.7344431249999998634 z final 0 3.00827650000000002 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7344431249999998634 y final 0 3.7344431249999998634 z final 0 3.00827650000000002 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7344431249999998634 y final 0 3.7344431249999998634 z final 0 3.00827650000000002 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7344431249999998634 y final 0 3.7344431249999998634 z final 0 3.00827650000000002 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.7344431 3.733506 3.0075216) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7344431 3.7344431 3.0075216) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7344431 3.7344431 3.0082765) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7344431 3.7344431 3.0082765) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7344431 3.7344431 3.0082765) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7344431 3.7344431 3.0082765) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18853826 estimated absolute RMS force accuracy = 2.3811248e-05 estimated relative force accuracy = 1.6535996e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.4146912e-14 -4.5094749 -80538.634 -80538.634 -37360.162 -6.364622e-10 -3.8478322e-09 -4.850075e-09 -4.5094749 -80538.634 -80538.634 -37360.162 -6.364622e-10 -3.8478322e-09 -4.850075e-09 Loop time of 5.82e-07 on 1 procs for 0 steps with 6 atoms 343.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.82e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19023 ave 19023 max 19023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19023 Ave neighs/atom = 3170.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7353802499999999576 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7353802499999999576 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7353802499999999576 y final 0 3.7353802499999999576 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7353802499999999576 y final 0 3.7353802499999999576 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7353802499999999576 y final 0 3.7353802499999999576 z final 0 3.0090314000000000227 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7353802499999999576 y final 0 3.7353802499999999576 z final 0 3.0090314000000000227 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7353802499999999576 y final 0 3.7353802499999999576 z final 0 3.0090314000000000227 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7353802499999999576 y final 0 3.7353802499999999576 z final 0 3.0090314000000000227 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.7353802 3.7344431 3.0082765) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7353802 3.7353802 3.0082765) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7353802 3.7353802 3.0090314) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7353802 3.7353802 3.0090314) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7353802 3.7353802 3.0090314) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7353802 3.7353802 3.0090314) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18853577 estimated absolute RMS force accuracy = 2.3805565e-05 estimated relative force accuracy = 1.653205e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.1901591e-13 -4.5092612 -80987.606 -80987.606 -37927.828 4.7732347e-11 2.1199558e-09 1.9208842e-09 -4.5092612 -80987.606 -80987.606 -37927.828 4.7732347e-11 2.1199558e-09 1.9208842e-09 Loop time of 5.51e-07 on 1 procs for 0 steps with 6 atoms 181.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19023 ave 19023 max 19023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19023 Ave neighs/atom = 3170.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7363173750000000517 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7363173750000000517 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7363173750000000517 y final 0 3.7363173750000000517 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7363173750000000517 y final 0 3.7363173750000000517 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7363173750000000517 y final 0 3.7363173750000000517 z final 0 3.0097863000000000255 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7363173750000000517 y final 0 3.7363173750000000517 z final 0 3.0097863000000000255 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7363173750000000517 y final 0 3.7363173750000000517 z final 0 3.0097863000000000255 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7363173750000000517 y final 0 3.7363173750000000517 z final 0 3.0097863000000000255 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.7363174 3.7353802 3.0090314) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7363174 3.7363174 3.0090314) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7363174 3.7363174 3.0097863) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7363174 3.7363174 3.0097863) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7363174 3.7363174 3.0097863) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7363174 3.7363174 3.0097863) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18853327 estimated absolute RMS force accuracy = 2.3799887e-05 estimated relative force accuracy = 1.6528107e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 7.283063e-14 -4.509034 -81432.481 -81432.481 -38489.425 -8.4389968e-11 -5.5150661e-10 -6.2599539e-10 -4.509034 -81432.481 -81432.481 -38489.425 -8.4389968e-11 -5.5150661e-10 -6.2599539e-10 Loop time of 5.82e-07 on 1 procs for 0 steps with 6 atoms 343.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.82e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19023 ave 19023 max 19023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19023 Ave neighs/atom = 3170.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7372545000000001458 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7372545000000001458 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7372545000000001458 y final 0 3.7372545000000001458 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7372545000000001458 y final 0 3.7372545000000001458 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7372545000000001458 y final 0 3.7372545000000001458 z final 0 3.0105412000000000283 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7372545000000001458 y final 0 3.7372545000000001458 z final 0 3.0105412000000000283 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7372545000000001458 y final 0 3.7372545000000001458 z final 0 3.0105412000000000283 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7372545000000001458 y final 0 3.7372545000000001458 z final 0 3.0105412000000000283 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.7372545 3.7363174 3.0097863) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7372545 3.7372545 3.0097863) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7372545 3.7372545 3.0105412) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7372545 3.7372545 3.0105412) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7372545 3.7372545 3.0105412) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7372545 3.7372545 3.0105412) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18853078 estimated absolute RMS force accuracy = 2.3794213e-05 estimated relative force accuracy = 1.6524167e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6697754e-13 -4.5088157 -81877.67 -81877.67 -39052.053 -2.0030487e-10 -2.0135461e-09 -1.0091486e-09 -4.5088157 -81877.67 -81877.67 -39052.053 -2.0030487e-10 -2.0135461e-09 -1.0091486e-09 Loop time of 6.11e-07 on 1 procs for 0 steps with 6 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18959 ave 18959 max 18959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18959 Ave neighs/atom = 3159.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7381916249999997959 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7381916249999997959 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7381916249999997959 y final 0 3.7381916249999997959 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7381916249999997959 y final 0 3.7381916249999997959 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7381916249999997959 y final 0 3.7381916249999997959 z final 0 3.0112961000000000311 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7381916249999997959 y final 0 3.7381916249999997959 z final 0 3.0112961000000000311 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7381916249999997959 y final 0 3.7381916249999997959 z final 0 3.0112961000000000311 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7381916249999997959 y final 0 3.7381916249999997959 z final 0 3.0112961000000000311 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.7381916 3.7372545 3.0105412) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7381916 3.7381916 3.0105412) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7381916 3.7381916 3.0112961) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7381916 3.7381916 3.0112961) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7381916 3.7381916 3.0112961) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7381916 3.7381916 3.0112961) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18852829 estimated absolute RMS force accuracy = 2.3788544e-05 estimated relative force accuracy = 1.652023e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.7699626e-14 -4.508593 -82320.518 -82320.518 -39612.277 4.3253609e-10 -5.2092385e-10 5.0016182e-10 -4.508593 -82320.518 -82320.518 -39612.277 4.3253609e-10 -5.2092385e-10 5.0016182e-10 Loop time of 6.71e-07 on 1 procs for 0 steps with 6 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18863 ave 18863 max 18863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18863 Ave neighs/atom = 3143.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7391287500000003341 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7391287500000003341 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7391287500000003341 y final 0 3.7391287500000003341 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7391287500000003341 y final 0 3.7391287500000003341 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7391287500000003341 y final 0 3.7391287500000003341 z final 0 3.0120510000000000339 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7391287500000003341 y final 0 3.7391287500000003341 z final 0 3.0120510000000000339 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7391287500000003341 y final 0 3.7391287500000003341 z final 0 3.0120510000000000339 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7391287500000003341 y final 0 3.7391287500000003341 z final 0 3.0120510000000000339 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.7391288 3.7381916 3.0112961) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7391288 3.7391288 3.0112961) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7391288 3.7391288 3.012051) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7391288 3.7391288 3.012051) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7391288 3.7391288 3.012051) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7391288 3.7391288 3.012051) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18852579 estimated absolute RMS force accuracy = 2.3782879e-05 estimated relative force accuracy = 1.6516295e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.1368684e-13 -4.5083681 -82761.494 -82761.494 -40171.281 8.1993436e-10 1.2487472e-09 1.2454398e-09 -4.5083681 -82761.494 -82761.494 -40171.281 8.1993436e-10 1.2487472e-09 1.2454398e-09 Loop time of 6.01e-07 on 1 procs for 0 steps with 6 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18863 ave 18863 max 18863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18863 Ave neighs/atom = 3143.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7400658749999999841 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7400658749999999841 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7400658749999999841 y final 0 3.7400658749999999841 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7400658749999999841 y final 0 3.7400658749999999841 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7400658749999999841 y final 0 3.7400658749999999841 z final 0 3.0128059000000000367 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7400658749999999841 y final 0 3.7400658749999999841 z final 0 3.0128059000000000367 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7400658749999999841 y final 0 3.7400658749999999841 z final 0 3.0128059000000000367 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7400658749999999841 y final 0 3.7400658749999999841 z final 0 3.0128059000000000367 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.7400659 3.7391288 3.012051) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7400659 3.7400659 3.012051) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7400659 3.7400659 3.0128059) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7400659 3.7400659 3.0128059) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7400659 3.7400659 3.0128059) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7400659 3.7400659 3.0128059) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.1885233 estimated absolute RMS force accuracy = 2.3777218e-05 estimated relative force accuracy = 1.6512364e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 4.5297099e-14 -4.5081402 -83200.436 -83200.436 -40727.648 7.2551233e-10 1.2745273e-09 5.8626738e-10 -4.5081402 -83200.436 -83200.436 -40727.648 7.2551233e-10 1.2745273e-09 5.8626738e-10 Loop time of 5.7e-07 on 1 procs for 0 steps with 6 atoms 526.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.7e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18863 ave 18863 max 18863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18863 Ave neighs/atom = 3143.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7410030000000000783 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7410030000000000783 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7410030000000000783 y final 0 3.7410030000000000783 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7410030000000000783 y final 0 3.7410030000000000783 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7410030000000000783 y final 0 3.7410030000000000783 z final 0 3.0135608000000000395 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7410030000000000783 y final 0 3.7410030000000000783 z final 0 3.0135608000000000395 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7410030000000000783 y final 0 3.7410030000000000783 z final 0 3.0135608000000000395 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7410030000000000783 y final 0 3.7410030000000000783 z final 0 3.0135608000000000395 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.741003 3.7400659 3.0128059) with tilt (0 0 0) triclinic box = (0 0 0) to (3.741003 3.741003 3.0128059) with tilt (0 0 0) triclinic box = (0 0 0) to (3.741003 3.741003 3.0135608) with tilt (0 0 0) triclinic box = (0 0 0) to (3.741003 3.741003 3.0135608) with tilt (0 0 0) triclinic box = (0 0 0) to (3.741003 3.741003 3.0135608) with tilt (0 0 0) triclinic box = (0 0 0) to (3.741003 3.741003 3.0135608) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18852081 estimated absolute RMS force accuracy = 2.3771562e-05 estimated relative force accuracy = 1.6508436e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.0125234e-13 -4.5079049 -83635.835 -83635.835 -41279.72 -7.6096386e-10 -1.2603062e-09 -1.4384961e-09 -4.5079049 -83635.835 -83635.835 -41279.72 -7.6096386e-10 -1.2603062e-09 -1.4384961e-09 Loop time of 8.22e-07 on 1 procs for 0 steps with 6 atoms 121.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.22e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18815 ave 18815 max 18815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18815 Ave neighs/atom = 3135.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7419401249999997283 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7419401249999997283 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7419401249999997283 y final 0 3.7419401249999997283 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7419401249999997283 y final 0 3.7419401249999997283 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7419401249999997283 y final 0 3.7419401249999997283 z final 0 3.0143157000000000423 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7419401249999997283 y final 0 3.7419401249999997283 z final 0 3.0143157000000000423 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7419401249999997283 y final 0 3.7419401249999997283 z final 0 3.0143157000000000423 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7419401249999997283 y final 0 3.7419401249999997283 z final 0 3.0143157000000000423 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.7419401 3.741003 3.0135608) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7419401 3.7419401 3.0135608) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7419401 3.7419401 3.0143157) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7419401 3.7419401 3.0143157) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7419401 3.7419401 3.0143157) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7419401 3.7419401 3.0143157) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18851832 estimated absolute RMS force accuracy = 2.376591e-05 estimated relative force accuracy = 1.6504511e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.0908609e-13 -4.5076782 -84072.844 -84072.844 -41832.876 8.3899331e-10 -1.5170196e-09 -1.6025336e-09 -4.5076782 -84072.844 -84072.844 -41832.876 8.3899331e-10 -1.5170196e-09 -1.6025336e-09 Loop time of 6.41e-07 on 1 procs for 0 steps with 6 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18815 ave 18815 max 18815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18815 Ave neighs/atom = 3135.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7428772500000002665 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7428772500000002665 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7428772500000002665 y final 0 3.7428772500000002665 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7428772500000002665 y final 0 3.7428772500000002665 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7428772500000002665 y final 0 3.7428772500000002665 z final 0 3.0150706000000000451 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7428772500000002665 y final 0 3.7428772500000002665 z final 0 3.0150706000000000451 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7428772500000002665 y final 0 3.7428772500000002665 z final 0 3.0150706000000000451 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7428772500000002665 y final 0 3.7428772500000002665 z final 0 3.0150706000000000451 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.7428773 3.7419401 3.0143157) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7428773 3.7428773 3.0143157) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7428773 3.7428773 3.0150706) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7428773 3.7428773 3.0150706) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7428773 3.7428773 3.0150706) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7428773 3.7428773 3.0150706) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18851583 estimated absolute RMS force accuracy = 2.3760262e-05 estimated relative force accuracy = 1.6500589e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 5.1070259e-14 -4.5074471 -84506.39 -84506.39 -42384.054 -5.6288766e-10 -1.49617e-09 -2.7118509e-09 -4.5074471 -84506.39 -84506.39 -42384.054 -5.6288766e-10 -1.49617e-09 -2.7118509e-09 Loop time of 6.01e-07 on 1 procs for 0 steps with 6 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18815 ave 18815 max 18815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18815 Ave neighs/atom = 3135.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7438143749999999166 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7438143749999999166 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7438143749999999166 y final 0 3.7438143749999999166 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7438143749999999166 y final 0 3.7438143749999999166 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7438143749999999166 y final 0 3.7438143749999999166 z final 0 3.0158255000000000479 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7438143749999999166 y final 0 3.7438143749999999166 z final 0 3.0158255000000000479 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7438143749999999166 y final 0 3.7438143749999999166 z final 0 3.0158255000000000479 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7438143749999999166 y final 0 3.7438143749999999166 z final 0 3.0158255000000000479 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.7438144 3.7428773 3.0150706) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7438144 3.7438144 3.0150706) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7438144 3.7438144 3.0158255) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7438144 3.7438144 3.0158255) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7438144 3.7438144 3.0158255) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7438144 3.7438144 3.0158255) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18851334 estimated absolute RMS force accuracy = 2.3754619e-05 estimated relative force accuracy = 1.649667e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 4.6185278e-14 -4.5072127 -84938.025 -84938.025 -42930.667 6.8631487e-11 -1.9781842e-09 -2.2917461e-09 -4.5072127 -84938.025 -84938.025 -42930.667 6.8631487e-11 -1.9781842e-09 -2.2917461e-09 Loop time of 5.71e-07 on 1 procs for 0 steps with 6 atoms 350.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18815 ave 18815 max 18815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18815 Ave neighs/atom = 3135.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7447515000000000107 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7447515000000000107 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7447515000000000107 y final 0 3.7447515000000000107 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7447515000000000107 y final 0 3.7447515000000000107 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7447515000000000107 y final 0 3.7447515000000000107 z final 0 3.0165804000000000507 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7447515000000000107 y final 0 3.7447515000000000107 z final 0 3.0165804000000000507 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7447515000000000107 y final 0 3.7447515000000000107 z final 0 3.0165804000000000507 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7447515000000000107 y final 0 3.7447515000000000107 z final 0 3.0165804000000000507 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.7447515 3.7438144 3.0158255) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7447515 3.7447515 3.0158255) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7447515 3.7447515 3.0165804) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7447515 3.7447515 3.0165804) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7447515 3.7447515 3.0165804) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7447515 3.7447515 3.0165804) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18851085 estimated absolute RMS force accuracy = 2.374898e-05 estimated relative force accuracy = 1.6492754e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.3145041e-13 -4.5069747 -85368.345 -85368.345 -43475.901 7.8326485e-10 5.0465296e-09 4.1186451e-09 -4.5069747 -85368.345 -85368.345 -43475.901 7.8326485e-10 5.0465296e-09 4.1186451e-09 Loop time of 6.21e-07 on 1 procs for 0 steps with 6 atoms 322.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18815 ave 18815 max 18815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18815 Ave neighs/atom = 3135.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7456886249999996608 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7456886249999996608 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7456886249999996608 y final 0 3.7456886249999996608 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7456886249999996608 y final 0 3.7456886249999996608 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7456886249999996608 y final 0 3.7456886249999996608 z final 0 3.0173353000000000534 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7456886249999996608 y final 0 3.7456886249999996608 z final 0 3.0173353000000000534 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7456886249999996608 y final 0 3.7456886249999996608 z final 0 3.0173353000000000534 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7456886249999996608 y final 0 3.7456886249999996608 z final 0 3.0173353000000000534 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.7456886 3.7447515 3.0165804) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7456886 3.7456886 3.0165804) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7456886 3.7456886 3.0173353) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7456886 3.7456886 3.0173353) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7456886 3.7456886 3.0173353) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7456886 3.7456886 3.0173353) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18850836 estimated absolute RMS force accuracy = 2.3743345e-05 estimated relative force accuracy = 1.6488841e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 5.3290705e-14 -4.5067424 -85797.596 -85797.596 -44021.413 9.1902082e-10 4.678991e-10 6.65752e-10 -4.5067424 -85797.596 -85797.596 -44021.413 9.1902082e-10 4.678991e-10 6.65752e-10 Loop time of 5.91e-07 on 1 procs for 0 steps with 6 atoms 338.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18815 ave 18815 max 18815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18815 Ave neighs/atom = 3135.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.746625750000000199 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.746625750000000199 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.746625750000000199 y final 0 3.746625750000000199 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.746625750000000199 y final 0 3.746625750000000199 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.746625750000000199 y final 0 3.746625750000000199 z final 0 3.0180902000000000562 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.746625750000000199 y final 0 3.746625750000000199 z final 0 3.0180902000000000562 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.746625750000000199 y final 0 3.746625750000000199 z final 0 3.0180902000000000562 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.746625750000000199 y final 0 3.746625750000000199 z final 0 3.0180902000000000562 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.7466258 3.7456886 3.0173353) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7466258 3.7466258 3.0173353) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7466258 3.7466258 3.0180902) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7466258 3.7466258 3.0180902) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7466258 3.7466258 3.0180902) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7466258 3.7466258 3.0180902) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18850587 estimated absolute RMS force accuracy = 2.3737715e-05 estimated relative force accuracy = 1.6484931e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.687539e-13 -4.5065055 -86224.229 -86224.229 -44563.289 -7.2726982e-10 4.3107713e-09 3.5379501e-09 -4.5065055 -86224.229 -86224.229 -44563.289 -7.2726982e-10 4.3107713e-09 3.5379501e-09 Loop time of 7.91e-07 on 1 procs for 0 steps with 6 atoms 126.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.91e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18815 ave 18815 max 18815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18815 Ave neighs/atom = 3135.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.747562874999999849 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.747562874999999849 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.747562874999999849 y final 0 3.747562874999999849 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.747562874999999849 y final 0 3.747562874999999849 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.747562874999999849 y final 0 3.747562874999999849 z final 0 3.018845100000000059 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.747562874999999849 y final 0 3.747562874999999849 z final 0 3.018845100000000059 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.747562874999999849 y final 0 3.747562874999999849 z final 0 3.018845100000000059 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.747562874999999849 y final 0 3.747562874999999849 z final 0 3.018845100000000059 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.7475629 3.7466258 3.0180902) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7475629 3.7475629 3.0180902) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7475629 3.7475629 3.0188451) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7475629 3.7475629 3.0188451) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7475629 3.7475629 3.0188451) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7475629 3.7475629 3.0188451) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18850338 estimated absolute RMS force accuracy = 2.3732089e-05 estimated relative force accuracy = 1.6481023e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 7.8825835e-14 -4.5062599 -86648.815 -86648.815 -45101.772 1.3331721e-09 5.2723094e-09 5.4422252e-09 -4.5062599 -86648.815 -86648.815 -45101.772 1.3331721e-09 5.2723094e-09 5.4422252e-09 Loop time of 5.91e-07 on 1 procs for 0 steps with 6 atoms 338.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18815 ave 18815 max 18815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18815 Ave neighs/atom = 3135.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7484999999999999432 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7484999999999999432 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7484999999999999432 y final 0 3.7484999999999999432 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7484999999999999432 y final 0 3.7484999999999999432 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7484999999999999432 y final 0 3.7484999999999999432 z final 0 3.0196000000000000618 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7484999999999999432 y final 0 3.7484999999999999432 z final 0 3.0196000000000000618 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7484999999999999432 y final 0 3.7484999999999999432 z final 0 3.0196000000000000618 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7484999999999999432 y final 0 3.7484999999999999432 z final 0 3.0196000000000000618 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.7485 3.7475629 3.0188451) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7485 3.7485 3.0188451) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7485 3.7485 3.0196) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7485 3.7485 3.0196) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7485 3.7485 3.0196) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7485 3.7485 3.0196) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.1885009 estimated absolute RMS force accuracy = 2.3726467e-05 estimated relative force accuracy = 1.6477119e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.1723955e-13 -4.5060171 -87072.229 -87072.229 -45639.538 -8.6401841e-10 4.7402143e-09 4.1231931e-09 -4.5060171 -87072.229 -87072.229 -45639.538 -8.6401841e-10 4.7402143e-09 4.1231931e-09 Loop time of 6.31e-07 on 1 procs for 0 steps with 6 atoms 317.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18815 ave 18815 max 18815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18815 Ave neighs/atom = 3135.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7494371250000000373 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7494371250000000373 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7494371250000000373 y final 0 3.7494371250000000373 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7494371250000000373 y final 0 3.7494371250000000373 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7494371250000000373 y final 0 3.7494371250000000373 z final 0 3.0203549000000005087 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7494371250000000373 y final 0 3.7494371250000000373 z final 0 3.0203549000000005087 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7494371250000000373 y final 0 3.7494371250000000373 z final 0 3.0203549000000005087 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7494371250000000373 y final 0 3.7494371250000000373 z final 0 3.0203549000000005087 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.7494371 3.7485 3.0196) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7494371 3.7494371 3.0196) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7494371 3.7494371 3.0203549) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7494371 3.7494371 3.0203549) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7494371 3.7494371 3.0203549) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7494371 3.7494371 3.0203549) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18849841 estimated absolute RMS force accuracy = 2.3720849e-05 estimated relative force accuracy = 1.6473218e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.220446e-13 -4.5057813 -87494.811 -87494.811 -46176.831 -8.3223885e-10 -2.0219761e-09 -1.9770954e-09 -4.5057813 -87494.811 -87494.811 -46176.831 -8.3223885e-10 -2.0219761e-09 -1.9770954e-09 Loop time of 7.81e-07 on 1 procs for 0 steps with 6 atoms 256.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.81e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18815 ave 18815 max 18815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18815 Ave neighs/atom = 3135.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7503742499999996873 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7503742499999996873 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7503742499999996873 y final 0 3.7503742499999996873 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7503742499999996873 y final 0 3.7503742499999996873 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7503742499999996873 y final 0 3.7503742499999996873 z final 0 3.0211098000000000674 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7503742499999996873 y final 0 3.7503742499999996873 z final 0 3.0211098000000000674 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7503742499999996873 y final 0 3.7503742499999996873 z final 0 3.0211098000000000674 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7503742499999996873 y final 0 3.7503742499999996873 z final 0 3.0211098000000000674 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.7503742 3.7494371 3.0203549) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7503742 3.7503742 3.0203549) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7503742 3.7503742 3.0211098) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7503742 3.7503742 3.0211098) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7503742 3.7503742 3.0211098) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7503742 3.7503742 3.0211098) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18849592 estimated absolute RMS force accuracy = 2.3715236e-05 estimated relative force accuracy = 1.646932e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.4566126e-13 -4.5055319 -87913.663 -87913.663 -46709.036 2.164167e-10 2.9272332e-09 3.5564822e-09 -4.5055319 -87913.663 -87913.663 -46709.036 2.164167e-10 2.9272332e-09 3.5564822e-09 Loop time of 8.11e-07 on 1 procs for 0 steps with 6 atoms 246.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18751 ave 18751 max 18751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18751 Ave neighs/atom = 3125.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7513113750000002256 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7513113750000002256 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7513113750000002256 y final 0 3.7513113750000002256 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7513113750000002256 y final 0 3.7513113750000002256 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7513113750000002256 y final 0 3.7513113750000002256 z final 0 3.0218647000000000702 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7513113750000002256 y final 0 3.7513113750000002256 z final 0 3.0218647000000000702 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7513113750000002256 y final 0 3.7513113750000002256 z final 0 3.0218647000000000702 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7513113750000002256 y final 0 3.7513113750000002256 z final 0 3.0218647000000000702 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.7513114 3.7503742 3.0211098) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7513114 3.7513114 3.0211098) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7513114 3.7513114 3.0218647) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7513114 3.7513114 3.0218647) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7513114 3.7513114 3.0218647) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7513114 3.7513114 3.0218647) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18849344 estimated absolute RMS force accuracy = 2.3709627e-05 estimated relative force accuracy = 1.6465425e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.0605739e-13 -4.5052831 -88332.2 -88332.2 -47240.927 1.0341052e-09 1.3411708e-09 1.630223e-09 -4.5052831 -88332.2 -88332.2 -47240.927 1.0341052e-09 1.3411708e-09 1.630223e-09 Loop time of 6.11e-07 on 1 procs for 0 steps with 6 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18751 ave 18751 max 18751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18751 Ave neighs/atom = 3125.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7522484999999994315 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7522484999999994315 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7522484999999994315 y final 0 3.7522484999999994315 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7522484999999994315 y final 0 3.7522484999999994315 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7522484999999994315 y final 0 3.7522484999999994315 z final 0 3.0226195999999996289 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7522484999999994315 y final 0 3.7522484999999994315 z final 0 3.0226195999999996289 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7522484999999994315 y final 0 3.7522484999999994315 z final 0 3.0226195999999996289 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7522484999999994315 y final 0 3.7522484999999994315 z final 0 3.0226195999999996289 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.7522485 3.7513114 3.0218647) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7522485 3.7522485 3.0218647) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7522485 3.7522485 3.0226196) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7522485 3.7522485 3.0226196) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7522485 3.7522485 3.0226196) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7522485 3.7522485 3.0226196) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18849095 estimated absolute RMS force accuracy = 2.3704023e-05 estimated relative force accuracy = 1.6461533e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.8829382e-13 -4.5050393 -88747.788 -88747.788 -47771.384 1.6102843e-09 3.8490674e-09 2.9176691e-09 -4.5050393 -88747.788 -88747.788 -47771.384 1.6102843e-09 3.8490674e-09 2.9176691e-09 Loop time of 6.11e-07 on 1 procs for 0 steps with 6 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18623 ave 18623 max 18623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18623 Ave neighs/atom = 3103.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7531856249999999697 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7531856249999999697 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7531856249999999697 y final 0 3.7531856249999999697 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7531856249999999697 y final 0 3.7531856249999999697 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7531856249999999697 y final 0 3.7531856249999999697 z final 0 3.0233745000000000758 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7531856249999999697 y final 0 3.7531856249999999697 z final 0 3.0233745000000000758 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7531856249999999697 y final 0 3.7531856249999999697 z final 0 3.0233745000000000758 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7531856249999999697 y final 0 3.7531856249999999697 z final 0 3.0233745000000000758 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.7531856 3.7522485 3.0226196) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7531856 3.7531856 3.0226196) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7531856 3.7531856 3.0233745) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7531856 3.7531856 3.0233745) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7531856 3.7531856 3.0233745) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7531856 3.7531856 3.0233745) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18848847 estimated absolute RMS force accuracy = 2.3698422e-05 estimated relative force accuracy = 1.6457643e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.4743762e-13 -4.50479 -89162.569 -89162.569 -48299.205 -1.3539914e-09 1.2362746e-09 6.2847778e-10 -4.50479 -89162.569 -89162.569 -48299.205 -1.3539914e-09 1.2362746e-09 6.2847778e-10 Loop time of 6.52e-07 on 1 procs for 0 steps with 6 atoms 153.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.52e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18623 ave 18623 max 18623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18623 Ave neighs/atom = 3103.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7541227500000000639 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7541227500000000639 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7541227500000000639 y final 0 3.7541227500000000639 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7541227500000000639 y final 0 3.7541227500000000639 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7541227500000000639 y final 0 3.7541227500000000639 z final 0 3.0241294000000000786 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7541227500000000639 y final 0 3.7541227500000000639 z final 0 3.0241294000000000786 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7541227500000000639 y final 0 3.7541227500000000639 z final 0 3.0241294000000000786 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7541227500000000639 y final 0 3.7541227500000000639 z final 0 3.0241294000000000786 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.7541228 3.7531856 3.0233745) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7541228 3.7541228 3.0233745) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7541228 3.7541228 3.0241294) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7541228 3.7541228 3.0241294) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7541228 3.7541228 3.0241294) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7541228 3.7541228 3.0241294) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18848599 estimated absolute RMS force accuracy = 2.3692826e-05 estimated relative force accuracy = 1.6453757e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 8.7929664e-14 -4.5045316 -89573.961 -89573.961 -48822.569 2.5660904e-10 2.9127125e-09 3.0971045e-09 -4.5045316 -89573.961 -89573.961 -48822.569 2.5660904e-10 2.9127125e-09 3.0971045e-09 Loop time of 7.71e-07 on 1 procs for 0 steps with 6 atoms 259.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18623 ave 18623 max 18623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18623 Ave neighs/atom = 3103.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7550598749999997139 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7550598749999997139 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7550598749999997139 y final 0 3.7550598749999997139 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7550598749999997139 y final 0 3.7550598749999997139 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7550598749999997139 y final 0 3.7550598749999997139 z final 0 3.0248842999999996373 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7550598749999997139 y final 0 3.7550598749999997139 z final 0 3.0248842999999996373 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7550598749999997139 y final 0 3.7550598749999997139 z final 0 3.0248842999999996373 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7550598749999997139 y final 0 3.7550598749999997139 z final 0 3.0248842999999996373 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.7550599 3.7541228 3.0241294) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7550599 3.7550599 3.0241294) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7550599 3.7550599 3.0248843) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7550599 3.7550599 3.0248843) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7550599 3.7550599 3.0248843) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7550599 3.7550599 3.0248843) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.1884835 estimated absolute RMS force accuracy = 2.3687234e-05 estimated relative force accuracy = 1.6449874e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.1113332e-13 -4.5042788 -89985.783 -89985.783 -49346.642 -1.2917674e-09 -6.4026966e-09 -5.5296318e-09 -4.5042788 -89985.783 -89985.783 -49346.642 -1.2917674e-09 -6.4026966e-09 -5.5296318e-09 Loop time of 5.71e-07 on 1 procs for 0 steps with 6 atoms 175.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18623 ave 18623 max 18623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18623 Ave neighs/atom = 3103.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.755996999999999808 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.755996999999999808 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.755996999999999808 y final 0 3.755996999999999808 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.755996999999999808 y final 0 3.755996999999999808 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.755996999999999808 y final 0 3.755996999999999808 z final 0 3.0256392000000000841 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.755996999999999808 y final 0 3.755996999999999808 z final 0 3.0256392000000000841 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.755996999999999808 y final 0 3.755996999999999808 z final 0 3.0256392000000000841 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.755996999999999808 y final 0 3.755996999999999808 z final 0 3.0256392000000000841 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.755997 3.7550599 3.0248843) with tilt (0 0 0) triclinic box = (0 0 0) to (3.755997 3.755997 3.0248843) with tilt (0 0 0) triclinic box = (0 0 0) to (3.755997 3.755997 3.0256392) with tilt (0 0 0) triclinic box = (0 0 0) to (3.755997 3.755997 3.0256392) with tilt (0 0 0) triclinic box = (0 0 0) to (3.755997 3.755997 3.0256392) with tilt (0 0 0) triclinic box = (0 0 0) to (3.755997 3.755997 3.0256392) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18848102 estimated absolute RMS force accuracy = 2.3681647e-05 estimated relative force accuracy = 1.6445993e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.7319479e-14 -4.5040235 -90395.384 -90395.384 -49866.596 -2.6754349e-10 7.9045968e-11 -5.7828233e-10 -4.5040235 -90395.384 -90395.384 -49866.596 -2.6754349e-10 7.9045968e-11 -5.7828233e-10 Loop time of 5.61e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18623 ave 18623 max 18623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18623 Ave neighs/atom = 3103.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7569341250000003463 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7569341250000003463 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7569341250000003463 y final 0 3.7569341250000003463 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7569341250000003463 y final 0 3.7569341250000003463 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7569341250000003463 y final 0 3.7569341250000003463 z final 0 3.026394100000000531 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7569341250000003463 y final 0 3.7569341250000003463 z final 0 3.026394100000000531 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7569341250000003463 y final 0 3.7569341250000003463 z final 0 3.026394100000000531 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7569341250000003463 y final 0 3.7569341250000003463 z final 0 3.026394100000000531 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.7569341 3.755997 3.0256392) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7569341 3.7569341 3.0256392) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7569341 3.7569341 3.0263941) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7569341 3.7569341 3.0263941) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7569341 3.7569341 3.0263941) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7569341 3.7569341 3.0263941) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18847854 estimated absolute RMS force accuracy = 2.3676063e-05 estimated relative force accuracy = 1.6442116e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 8.3488771e-14 -4.5037599 -90800.751 -90800.751 -50385.106 3.358375e-10 -2.0326811e-09 -2.2769435e-09 -4.5037599 -90800.751 -90800.751 -50385.106 3.358375e-10 -2.0326811e-09 -2.2769435e-09 Loop time of 8.61e-07 on 1 procs for 0 steps with 6 atoms 232.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18527 ave 18527 max 18527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18527 Ave neighs/atom = 3087.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7578712499999995522 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7578712499999995522 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7578712499999995522 y final 0 3.7578712499999995522 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7578712499999995522 y final 0 3.7578712499999995522 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7578712499999995522 y final 0 3.7578712499999995522 z final 0 3.0271490000000000897 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7578712499999995522 y final 0 3.7578712499999995522 z final 0 3.0271490000000000897 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7578712499999995522 y final 0 3.7578712499999995522 z final 0 3.0271490000000000897 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7578712499999995522 y final 0 3.7578712499999995522 z final 0 3.0271490000000000897 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.7578712 3.7569341 3.0263941) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7578712 3.7578712 3.0263941) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7578712 3.7578712 3.027149) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7578712 3.7578712 3.027149) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7578712 3.7578712 3.027149) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7578712 3.7578712 3.027149) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18847606 estimated absolute RMS force accuracy = 2.3670484e-05 estimated relative force accuracy = 1.6438242e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.030287e-13 -4.5034995 -91206.813 -91206.813 -50902.766 9.4328027e-10 2.3388509e-09 1.6366789e-09 -4.5034995 -91206.813 -91206.813 -50902.766 9.4328027e-10 2.3388509e-09 1.6366789e-09 Loop time of 6.01e-07 on 1 procs for 0 steps with 6 atoms 499.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18527 ave 18527 max 18527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18527 Ave neighs/atom = 3087.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7588083750000000904 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7588083750000000904 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7588083750000000904 y final 0 3.7588083750000000904 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7588083750000000904 y final 0 3.7588083750000000904 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7588083750000000904 y final 0 3.7588083750000000904 z final 0 3.0279039000000000925 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7588083750000000904 y final 0 3.7588083750000000904 z final 0 3.0279039000000000925 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7588083750000000904 y final 0 3.7588083750000000904 z final 0 3.0279039000000000925 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7588083750000000904 y final 0 3.7588083750000000904 z final 0 3.0279039000000000925 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.7588084 3.7578712 3.027149) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7588084 3.7588084 3.027149) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7588084 3.7588084 3.0279039) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7588084 3.7588084 3.0279039) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7588084 3.7588084 3.0279039) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7588084 3.7588084 3.0279039) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18847358 estimated absolute RMS force accuracy = 2.366491e-05 estimated relative force accuracy = 1.643437e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 6.3060668e-14 -4.5032464 -91612.717 -91612.717 -51419.302 7.7461007e-10 5.0172712e-09 4.4194702e-09 -4.5032464 -91612.717 -91612.717 -51419.302 7.7461007e-10 5.0172712e-09 4.4194702e-09 Loop time of 6.21e-07 on 1 procs for 0 steps with 6 atoms 322.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18527 ave 18527 max 18527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18527 Ave neighs/atom = 3087.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7597454999999997405 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7597454999999997405 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7597454999999997405 y final 0 3.7597454999999997405 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7597454999999997405 y final 0 3.7597454999999997405 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7597454999999997405 y final 0 3.7597454999999997405 z final 0 3.0286587999999996512 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7597454999999997405 y final 0 3.7597454999999997405 z final 0 3.0286587999999996512 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7597454999999997405 y final 0 3.7597454999999997405 z final 0 3.0286587999999996512 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7597454999999997405 y final 0 3.7597454999999997405 z final 0 3.0286587999999996512 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.7597455 3.7588084 3.0279039) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7597455 3.7597455 3.0279039) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7597455 3.7597455 3.0286588) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7597455 3.7597455 3.0286588) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7597455 3.7597455 3.0286588) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7597455 3.7597455 3.0286588) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.1884711 estimated absolute RMS force accuracy = 2.3659339e-05 estimated relative force accuracy = 1.6430502e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.4210855e-13 -4.5029806 -92013.758 -92013.758 -51932.119 -5.2468794e-10 5.8369364e-09 5.6623662e-09 -4.5029806 -92013.758 -92013.758 -51932.119 -5.2468794e-10 5.8369364e-09 5.6623662e-09 Loop time of 5.91e-07 on 1 procs for 0 steps with 6 atoms 338.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18527 ave 18527 max 18527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18527 Ave neighs/atom = 3087.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7606826249999998346 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7606826249999998346 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7606826249999998346 y final 0 3.7606826249999998346 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7606826249999998346 y final 0 3.7606826249999998346 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7606826249999998346 y final 0 3.7606826249999998346 z final 0 3.0294137000000000981 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7606826249999998346 y final 0 3.7606826249999998346 z final 0 3.0294137000000000981 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7606826249999998346 y final 0 3.7606826249999998346 z final 0 3.0294137000000000981 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7606826249999998346 y final 0 3.7606826249999998346 z final 0 3.0294137000000000981 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.7606826 3.7597455 3.0286588) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7606826 3.7606826 3.0286588) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7606826 3.7606826 3.0294137) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7606826 3.7606826 3.0294137) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7606826 3.7606826 3.0294137) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7606826 3.7606826 3.0294137) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18846862 estimated absolute RMS force accuracy = 2.3653773e-05 estimated relative force accuracy = 1.6426636e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 4.0856207e-14 -4.502718 -92415.432 -92415.432 -52444.523 -6.0274336e-10 8.7774894e-10 1.4196126e-09 -4.502718 -92415.432 -92415.432 -52444.523 -6.0274336e-10 8.7774894e-10 1.4196126e-09 Loop time of 6.582e-06 on 1 procs for 0 steps with 6 atoms 106.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.582e-06 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18479 ave 18479 max 18479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18479 Ave neighs/atom = 3079.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7616197500000003728 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7616197500000003728 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7616197500000003728 y final 0 3.7616197500000003728 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7616197500000003728 y final 0 3.7616197500000003728 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7616197500000003728 y final 0 3.7616197500000003728 z final 0 3.0301686000000001009 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7616197500000003728 y final 0 3.7616197500000003728 z final 0 3.0301686000000001009 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7616197500000003728 y final 0 3.7616197500000003728 z final 0 3.0301686000000001009 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7616197500000003728 y final 0 3.7616197500000003728 z final 0 3.0301686000000001009 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.7616198 3.7606826 3.0294137) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7616198 3.7616198 3.0294137) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7616198 3.7616198 3.0301686) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7616198 3.7616198 3.0301686) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7616198 3.7616198 3.0301686) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7616198 3.7616198 3.0301686) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18846614 estimated absolute RMS force accuracy = 2.3648211e-05 estimated relative force accuracy = 1.6422774e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 8.3488771e-14 -4.502456 -92815.347 -92815.347 -52954.771 1.3863896e-10 1.7813171e-09 1.5040993e-09 -4.502456 -92815.347 -92815.347 -52954.771 1.3863896e-10 1.7813171e-09 1.5040993e-09 Loop time of 5.92e-07 on 1 procs for 0 steps with 6 atoms 337.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.92e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18479 ave 18479 max 18479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18479 Ave neighs/atom = 3079.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7625568749999995788 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7625568749999995788 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7625568749999995788 y final 0 3.7625568749999995788 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7625568749999995788 y final 0 3.7625568749999995788 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7625568749999995788 y final 0 3.7625568749999995788 z final 0 3.0309234999999996596 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7625568749999995788 y final 0 3.7625568749999995788 z final 0 3.0309234999999996596 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7625568749999995788 y final 0 3.7625568749999995788 z final 0 3.0309234999999996596 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7625568749999995788 y final 0 3.7625568749999995788 z final 0 3.0309234999999996596 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.7625569 3.7616198 3.0301686) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7625569 3.7625569 3.0301686) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7625569 3.7625569 3.0309235) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7625569 3.7625569 3.0309235) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7625569 3.7625569 3.0309235) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7625569 3.7625569 3.0309235) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18846366 estimated absolute RMS force accuracy = 2.3642653e-05 estimated relative force accuracy = 1.6418914e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.687539e-13 -4.5021905 -93213.761 -93213.761 -53462.653 7.0562854e-10 1.6082043e-09 1.686475e-09 -4.5021905 -93213.761 -93213.761 -53462.653 7.0562854e-10 1.6082043e-09 1.686475e-09 Loop time of 1.312e-06 on 1 procs for 0 steps with 6 atoms 304.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.312e-06 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18479 ave 18479 max 18479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18479 Ave neighs/atom = 3079.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.763494000000000117 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.763494000000000117 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.763494000000000117 y final 0 3.763494000000000117 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.763494000000000117 y final 0 3.763494000000000117 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.763494000000000117 y final 0 3.763494000000000117 z final 0 3.0316784000000001065 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.763494000000000117 y final 0 3.763494000000000117 z final 0 3.0316784000000001065 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.763494000000000117 y final 0 3.763494000000000117 z final 0 3.0316784000000001065 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.763494000000000117 y final 0 3.763494000000000117 z final 0 3.0316784000000001065 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.763494 3.7625569 3.0309235) with tilt (0 0 0) triclinic box = (0 0 0) to (3.763494 3.763494 3.0309235) with tilt (0 0 0) triclinic box = (0 0 0) to (3.763494 3.763494 3.0316784) with tilt (0 0 0) triclinic box = (0 0 0) to (3.763494 3.763494 3.0316784) with tilt (0 0 0) triclinic box = (0 0 0) to (3.763494 3.763494 3.0316784) with tilt (0 0 0) triclinic box = (0 0 0) to (3.763494 3.763494 3.0316784) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18846118 estimated absolute RMS force accuracy = 2.36371e-05 estimated relative force accuracy = 1.6415057e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 8.1712415e-14 -4.5019174 -93608.913 -93608.913 -53968.109 1.2687135e-11 2.1863975e-09 2.5046827e-09 -4.5019174 -93608.913 -93608.913 -53968.109 1.2687135e-11 2.1863975e-09 2.5046827e-09 Loop time of 5.91e-07 on 1 procs for 0 steps with 6 atoms 169.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18479 ave 18479 max 18479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18479 Ave neighs/atom = 3079.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7644311250000002111 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7644311250000002111 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7644311250000002111 y final 0 3.7644311250000002111 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7644311250000002111 y final 0 3.7644311250000002111 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7644311250000002111 y final 0 3.7644311250000002111 z final 0 3.0324333000000001093 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7644311250000002111 y final 0 3.7644311250000002111 z final 0 3.0324333000000001093 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7644311250000002111 y final 0 3.7644311250000002111 z final 0 3.0324333000000001093 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7644311250000002111 y final 0 3.7644311250000002111 z final 0 3.0324333000000001093 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.7644311 3.763494 3.0316784) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7644311 3.7644311 3.0316784) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7644311 3.7644311 3.0324333) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7644311 3.7644311 3.0324333) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7644311 3.7644311 3.0324333) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7644311 3.7644311 3.0324333) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18845871 estimated absolute RMS force accuracy = 2.3631551e-05 estimated relative force accuracy = 1.6411204e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.0072832e-13 -4.501655 -94004.427 -94004.427 -54473.467 -8.961931e-10 2.6573697e-09 2.583578e-09 -4.501655 -94004.427 -94004.427 -54473.467 -8.961931e-10 2.6573697e-09 2.583578e-09 Loop time of 6.52e-07 on 1 procs for 0 steps with 6 atoms 306.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.52e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18479 ave 18479 max 18479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18479 Ave neighs/atom = 3079.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7653682499999998612 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7653682499999998612 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7653682499999998612 y final 0 3.7653682499999998612 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7653682499999998612 y final 0 3.7653682499999998612 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7653682499999998612 y final 0 3.7653682499999998612 z final 0 3.0331882000000001121 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7653682499999998612 y final 0 3.7653682499999998612 z final 0 3.0331882000000001121 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7653682499999998612 y final 0 3.7653682499999998612 z final 0 3.0331882000000001121 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7653682499999998612 y final 0 3.7653682499999998612 z final 0 3.0331882000000001121 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.7653682 3.7644311 3.0324333) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7653682 3.7653682 3.0324333) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7653682 3.7653682 3.0331882) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7653682 3.7653682 3.0331882) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7653682 3.7653682 3.0331882) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7653682 3.7653682 3.0331882) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18845623 estimated absolute RMS force accuracy = 2.3626006e-05 estimated relative force accuracy = 1.6407353e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.0594199e-14 -4.501382 -94397.613 -94397.613 -54975.521 -1.125553e-09 4.9104014e-10 2.7911776e-10 -4.501382 -94397.613 -94397.613 -54975.521 -1.125553e-09 4.9104014e-10 2.7911776e-10 Loop time of 6.02e-07 on 1 procs for 0 steps with 6 atoms 332.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.02e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18479 ave 18479 max 18479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18479 Ave neighs/atom = 3079.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7663053749999999553 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7663053749999999553 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7663053749999999553 y final 0 3.7663053749999999553 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7663053749999999553 y final 0 3.7663053749999999553 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7663053749999999553 y final 0 3.7663053749999999553 z final 0 3.0339431000000001148 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7663053749999999553 y final 0 3.7663053749999999553 z final 0 3.0339431000000001148 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7663053749999999553 y final 0 3.7663053749999999553 z final 0 3.0339431000000001148 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7663053749999999553 y final 0 3.7663053749999999553 z final 0 3.0339431000000001148 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.7663054 3.7653682 3.0331882) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7663054 3.7663054 3.0331882) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7663054 3.7663054 3.0339431) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7663054 3.7663054 3.0339431) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7663054 3.7663054 3.0339431) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7663054 3.7663054 3.0339431) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18845376 estimated absolute RMS force accuracy = 2.3620465e-05 estimated relative force accuracy = 1.6403505e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 4.0856207e-14 -4.5011067 -94787.921 -94787.921 -55474.675 -8.0041277e-11 -1.8276585e-09 -2.571369e-09 -4.5011067 -94787.921 -94787.921 -55474.675 -8.0041277e-11 -1.8276585e-09 -2.571369e-09 Loop time of 5.71e-07 on 1 procs for 0 steps with 6 atoms 350.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18479 ave 18479 max 18479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18479 Ave neighs/atom = 3079.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7672424999999996054 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7672424999999996054 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7672424999999996054 y final 0 3.7672424999999996054 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7672424999999996054 y final 0 3.7672424999999996054 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7672424999999996054 y final 0 3.7672424999999996054 z final 0 3.0346979999999996735 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7672424999999996054 y final 0 3.7672424999999996054 z final 0 3.0346979999999996735 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7672424999999996054 y final 0 3.7672424999999996054 z final 0 3.0346979999999996735 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.7672424999999996054 y final 0 3.7672424999999996054 z final 0 3.0346979999999996735 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.7672425 3.7663054 3.0339431) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7672425 3.7672425 3.0339431) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7672425 3.7672425 3.034698) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7672425 3.7672425 3.034698) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7672425 3.7672425 3.034698) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7672425 3.7672425 3.034698) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18845128 estimated absolute RMS force accuracy = 2.3614928e-05 estimated relative force accuracy = 1.639966e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.21 | 9.21 | 9.21 Mbytes Step v_fmax_eVperA v_E_eV v_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 6.4170891e-14 -4.5008345 -95177.677 -95177.677 -55973.667 -5.0742505e-10 -4.0921649e-09 -4.1147338e-09 -4.5008345 -95177.677 -95177.677 -55973.667 -5.0742505e-10 -4.0921649e-09 -4.1147338e-09 Loop time of 5.71e-07 on 1 procs for 0 steps with 6 atoms 350.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18479 ave 18479 max 18479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18479 Ave neighs/atom = 3079.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 63681.945836389444594 found at scale 0.99499999999999999556 at step number -20 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0 $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0 3.7297574999999998369 y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0 3.7297574999999998369 y final 0 $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0 3.7297574999999998369 y final 0 3.7297574999999998369 z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0 3.7297574999999998369 y final 0 3.7297574999999998369 z final 0 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0 3.7297574999999998369 y final 0 3.7297574999999998369 z final 0 3.004502000000000006 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0 3.7297574999999998369 y final 0 3.7297574999999998369 z final 0 3.004502000000000006 xy final 0 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0 3.7297574999999998369 y final 0 3.7297574999999998369 z final 0 3.004502000000000006 xy final 0 xz final 0 yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0 3.7297574999999998369 y final 0 3.7297574999999998369 z final 0 3.004502000000000006 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.7297575 3.7672425 3.034698) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7297575 3.7297575 3.034698) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7297575 3.7297575 3.004502) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7297575 3.7297575 3.004502) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7297575 3.7297575 3.004502) with tilt (0 0 0) triclinic box = (0 0 0) to (3.7297575 3.7297575 3.004502) with tilt (0 0 0) # Set boundary conditions to be stress-free in the x,y,z directions fix 1 all box/relax tri 0.0 fix 2 all setforce 0.0 0.0 0.0 min_style cg #min_modify line backtrack minimize 1.0e-10 $(1.0e-10*v__u_force) 100000 200000 minimize 1.0e-10 1.0000000000000000364e-10 100000 200000 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18855075 estimated absolute RMS force accuracy = 2.3839725e-05 estimated relative force accuracy = 1.6555773e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step v_fmax_eVperA v_E_eV v_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 -4.5105463 -78272.895 -78272.895 -34500.048 -2.6480874e-11 4.6367977e-09 4.7041077e-09 -4.5105463 -78272.895 -78272.895 -34500.048 -2.6480874e-11 4.6367977e-09 4.7041077e-09 330 0 -4.5237735 -5096.9816 -5096.9816 -421.04405 1.1529408e-09 4.9409615e-09 4.043277e-09 -4.5237735 -5096.9816 -5096.9816 -421.04405 1.1529408e-09 4.9409615e-09 4.043277e-09 Loop time of 0.301936 on 1 procs for 330 steps with 6 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -4.51054628204165 -4.52377354445041 -4.52377354445041 Force two-norm initial, final = 3.0246856 0.18008872 Force max component initial, final = 2.0419012 0.12713448 Final line search alpha, max atom move = 1.536267e-06 1.953125e-07 Iterations, force evaluations = 330 345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21753 | 0.21753 | 0.21753 | 0.0 | 72.05 Bond | 9.8855e-05 | 9.8855e-05 | 9.8855e-05 | 0.0 | 0.03 Kspace | 0.00047197 | 0.00047197 | 0.00047197 | 0.0 | 0.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036645 | 0.036645 | 0.036645 | 0.0 | 12.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5076e-05 | 5.5076e-05 | 5.5076e-05 | 0.0 | 0.02 Other | | 0.04713 | | | 15.61 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13962 ave 13962 max 13962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19087 ave 19087 max 19087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19087 Ave neighs/atom = 3181.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.010000000000000000208 10000 700000 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18880959 estimated absolute RMS force accuracy = 2.444729e-05 estimated relative force accuracy = 1.6977703e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule 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) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 330 2.2559732e-13 -4.5237735 -5096.9462 -5096.9462 -421.06838 -3.9708437e-10 2.9201629e-09 4.3310463e-09 -4.5237735 -5096.9462 -5096.9462 -421.06838 -3.9708437e-10 2.9201629e-09 4.3310463e-09 331 1.3873347e-12 -4.5237735 -5096.9462 -5096.9462 -421.06838 -3.6701997e-10 3.7144804e-09 3.4685535e-09 -4.5237735 -5096.9462 -5096.9462 -421.06838 -3.6701997e-10 3.7144804e-09 3.4685535e-09 Loop time of 0.00231642 on 1 procs for 1 steps with 6 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -4.52377353071768 -4.52377353071768 -4.52377353071768 Force two-norm initial, final = 2.6260485e-13 1.8960425e-12 Force max component initial, final = 2.2559732e-13 1.3873347e-12 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018871 | 0.0018871 | 0.0018871 | 0.0 | 81.47 Bond | 8.83e-07 | 8.83e-07 | 8.83e-07 | 0.0 | 0.04 Kspace | 3.496e-06 | 3.496e-06 | 3.496e-06 | 0.0 | 0.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037675 | 0.00037675 | 0.00037675 | 0.0 | 16.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.817e-05 | | | 2.08 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20855 ave 20855 max 20855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20855 Ave neighs/atom = 3475.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 2 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string 0.061080606808592667611 variable xhi_orig string $(xhi) variable xhi_orig string 3.6686768931913489311 variable ylo_orig string $(ylo) variable ylo_orig string 0.061080606808592390056 variable yhi_orig string $(yhi) variable yhi_orig string 3.6686768931913498193 variable zlo_orig string $(zlo) variable zlo_orig string 0.017231642171144166686 variable zhi_orig string $(zhi) variable zhi_orig string 2.9872703578288524184 variable xy_orig string $(xy) variable xy_orig string 3.9588197862253464634e-16 variable xz_orig string $(xz) variable xz_orig string -6.1508912349771800485e-16 variable yz_orig string $(yz) variable yz_orig string -3.7479466508745368235e-16 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060775203774549702018 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060775203774549702018 3.6503335087253923064 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060775203774549702018 3.6503335087253923064 y final 0.060775203774549424462 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060775203774549702018 3.6503335087253923064 y final 0.060775203774549424462 3.6503335087253931945 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060775203774549702018 3.6503335087253923064 y final 0.060775203774549424462 3.6503335087253931945 z final 0.017145483960288445541 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060775203774549702018 3.6503335087253923064 y final 0.060775203774549424462 3.6503335087253931945 z final 0.017145483960288445541 2.9723340060397083207 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060775203774549702018 3.6503335087253923064 y final 0.060775203774549424462 3.6503335087253931945 z final 0.017145483960288445541 2.9723340060397083207 xy final 3.9390256872942195388e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060775203774549702018 3.6503335087253923064 y final 0.060775203774549424462 3.6503335087253931945 z final 0.017145483960288445541 2.9723340060397083207 xy final 3.9390256872942195388e-16 xz final -6.1201367788022936651e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060775203774549702018 3.6503335087253923064 y final 0.060775203774549424462 3.6503335087253931945 z final 0.017145483960288445541 2.9723340060397083207 xy final 3.9390256872942195388e-16 xz final -6.1201367788022936651e-16 yz final -3.729206917620164095e-16 remap Changing box ... triclinic box = (0.060775204 0.061080607 0.017231642) to (3.6503335 3.6686769 2.9872704) with tilt (3.9588198e-16 -6.1508912e-16 -3.7479467e-16) triclinic box = (0.060775204 0.060775204 0.017231642) to (3.6503335 3.6503335 2.9872704) with tilt (3.9588198e-16 -6.1508912e-16 -3.7479467e-16) triclinic box = (0.060775204 0.060775204 0.017145484) to (3.6503335 3.6503335 2.972334) with tilt (3.9588198e-16 -6.1508912e-16 -3.7479467e-16) triclinic box = (0.060775204 0.060775204 0.017145484) to (3.6503335 3.6503335 2.972334) with tilt (3.9390257e-16 -6.1508912e-16 -3.7479467e-16) triclinic box = (0.060775204 0.060775204 0.017145484) to (3.6503335 3.6503335 2.972334) with tilt (3.9390257e-16 -6.1201368e-16 -3.7479467e-16) triclinic box = (0.060775204 0.060775204 0.017145484) to (3.6503335 3.6503335 2.972334) with tilt (3.9390257e-16 -6.1201368e-16 -3.7292069e-16) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18885936 estimated absolute RMS force accuracy = 2.4567942e-05 estimated relative force accuracy = 1.7061492e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 6.1284311e-13 -4.5235654 8693.9402 8693.9402 15755.898 -2.2725902e-09 -7.16458e-10 9.4460199e-10 -4.5235654 8693.9402 8693.9402 15755.898 -2.2725902e-09 -7.16458e-10 9.4460199e-10 Loop time of 8.52e-07 on 1 procs for 0 steps with 6 atoms 234.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21255 ave 21255 max 21255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21255 Ave neighs/atom = 3542.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11047.926220154013208 variable argminscale string $(v_currscale) variable argminscale string 0.99499999999999999556 variable argminstep string $(v_stepnum) variable argminstep string -20 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060790473926251850645 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060790473926251850645 3.6512506779486897379 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060790473926251850645 3.6512506779486897379 y final 0.060790473926251573089 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060790473926251850645 3.6512506779486897379 y final 0.060790473926251573089 3.6512506779486906261 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060790473926251850645 3.6512506779486897379 y final 0.060790473926251573089 3.6512506779486906261 z final 0.017149791870831231078 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060790473926251850645 3.6512506779486897379 y final 0.060790473926251573089 3.6512506779486906261 z final 0.017149791870831231078 2.9730808236291652591 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060790473926251850645 3.6512506779486897379 y final 0.060790473926251573089 3.6512506779486906261 z final 0.017149791870831231078 2.9730808236291652591 xy final 3.9400153922407760823e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060790473926251850645 3.6512506779486897379 y final 0.060790473926251573089 3.6512506779486906261 z final 0.017149791870831231078 2.9730808236291652591 xy final 3.9400153922407760823e-16 xz final -6.1216745016110384773e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060790473926251850645 3.6512506779486897379 y final 0.060790473926251573089 3.6512506779486906261 z final 0.017149791870831231078 2.9730808236291652591 xy final 3.9400153922407760823e-16 xz final -6.1216745016110384773e-16 yz final -3.73014390428288283e-16 remap Changing box ... triclinic box = (0.060790474 0.060775204 0.017145484) to (3.6512507 3.6503335 2.972334) with tilt (3.9390257e-16 -6.1201368e-16 -3.7292069e-16) triclinic box = (0.060790474 0.060790474 0.017145484) to (3.6512507 3.6512507 2.972334) with tilt (3.9390257e-16 -6.1201368e-16 -3.7292069e-16) triclinic box = (0.060790474 0.060790474 0.017149792) to (3.6512507 3.6512507 2.9730808) with tilt (3.9390257e-16 -6.1201368e-16 -3.7292069e-16) triclinic box = (0.060790474 0.060790474 0.017149792) to (3.6512507 3.6512507 2.9730808) with tilt (3.9400154e-16 -6.1201368e-16 -3.7292069e-16) triclinic box = (0.060790474 0.060790474 0.017149792) to (3.6512507 3.6512507 2.9730808) with tilt (3.9400154e-16 -6.1216745e-16 -3.7292069e-16) triclinic box = (0.060790474 0.060790474 0.017149792) to (3.6512507 3.6512507 2.9730808) with tilt (3.9400154e-16 -6.1216745e-16 -3.7301439e-16) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18885686 estimated absolute RMS force accuracy = 2.4561866e-05 estimated relative force accuracy = 1.7057272e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 5.4356519e-13 -4.523597 7981.1863 7981.1863 14920.999 -7.0176944e-10 2.4843408e-09 4.3414364e-10 -4.523597 7981.1863 7981.1863 14920.999 -7.0176944e-10 2.4843408e-09 4.3414364e-10 Loop time of 6.11e-07 on 1 procs for 0 steps with 6 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21191 ave 21191 max 21191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21191 Ave neighs/atom = 3531.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10294.45735287917887 variable argminscale string $(v_currscale) variable argminscale string 0.99524999999999996803 variable argminstep string $(v_stepnum) variable argminstep string -19 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.06080574407795400621 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.06080574407795400621 3.6521678471719880577 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.06080574407795400621 3.6521678471719880577 y final 0.060805744077953728655 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.06080574407795400621 3.6521678471719880577 y final 0.060805744077953728655 3.6521678471719889458 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.06080574407795400621 3.6521678471719880577 y final 0.060805744077953728655 3.6521678471719889458 z final 0.017154099781374020084 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.06080574407795400621 3.6521678471719880577 y final 0.060805744077953728655 3.6521678471719889458 z final 0.017154099781374020084 2.9738276412186226416 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.06080574407795400621 3.6521678471719880577 y final 0.060805744077953728655 3.6521678471719889458 z final 0.017154099781374020084 2.9738276412186226416 xy final 3.9410050971873326257e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.06080574407795400621 3.6521678471719880577 y final 0.060805744077953728655 3.6521678471719889458 z final 0.017154099781374020084 2.9738276412186226416 xy final 3.9410050971873326257e-16 xz final -6.1232122244197832895e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.06080574407795400621 3.6521678471719880577 y final 0.060805744077953728655 3.6521678471719889458 z final 0.017154099781374020084 2.9738276412186226416 xy final 3.9410050971873326257e-16 xz final -6.1232122244197832895e-16 yz final -3.7310808909456015651e-16 remap Changing box ... triclinic box = (0.060805744 0.060790474 0.017149792) to (3.6521678 3.6512507 2.9730808) with tilt (3.9400154e-16 -6.1216745e-16 -3.7301439e-16) triclinic box = (0.060805744 0.060805744 0.017149792) to (3.6521678 3.6521678 2.9730808) with tilt (3.9400154e-16 -6.1216745e-16 -3.7301439e-16) triclinic box = (0.060805744 0.060805744 0.0171541) to (3.6521678 3.6521678 2.9738276) with tilt (3.9400154e-16 -6.1216745e-16 -3.7301439e-16) triclinic box = (0.060805744 0.060805744 0.0171541) to (3.6521678 3.6521678 2.9738276) with tilt (3.9410051e-16 -6.1216745e-16 -3.7301439e-16) triclinic box = (0.060805744 0.060805744 0.0171541) to (3.6521678 3.6521678 2.9738276) with tilt (3.9410051e-16 -6.1232122e-16 -3.7301439e-16) triclinic box = (0.060805744 0.060805744 0.0171541) to (3.6521678 3.6521678 2.9738276) with tilt (3.9410051e-16 -6.1232122e-16 -3.7310809e-16) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18885437 estimated absolute RMS force accuracy = 2.4555795e-05 estimated relative force accuracy = 1.7053056e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 4.7428728e-13 -4.523624 7270.5308 7270.5308 14088.039 2.0247492e-09 8.8457066e-10 1.5876625e-09 -4.523624 7270.5308 7270.5308 14088.039 2.0247492e-09 8.8457066e-10 1.5876625e-09 Loop time of 5.91e-07 on 1 procs for 0 steps with 6 atoms 169.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21191 ave 21191 max 21191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21191 Ave neighs/atom = 3531.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9543.0333792378041835 variable argminscale string $(v_currscale) variable argminscale string 0.99550000000000005151 variable argminstep string $(v_stepnum) variable argminstep string -18 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060821014229656147898 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060821014229656147898 3.6530850163952859333 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060821014229656147898 3.6530850163952859333 y final 0.060821014229655877281 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060821014229656147898 3.6530850163952859333 y final 0.060821014229655877281 3.6530850163952868215 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060821014229656147898 3.6530850163952859333 y final 0.060821014229655877281 3.6530850163952868215 z final 0.017158407691916805621 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060821014229656147898 3.6530850163952859333 y final 0.060821014229655877281 3.6530850163952868215 z final 0.017158407691916805621 2.9745744588080800241 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060821014229656147898 3.6530850163952859333 y final 0.060821014229655877281 3.6530850163952868215 z final 0.017158407691916805621 2.9745744588080800241 xy final 3.9419948021338886761e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060821014229656147898 3.6530850163952859333 y final 0.060821014229655877281 3.6530850163952868215 z final 0.017158407691916805621 2.9745744588080800241 xy final 3.9419948021338886761e-16 xz final -6.1247499472285271156e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060821014229656147898 3.6530850163952859333 y final 0.060821014229655877281 3.6530850163952868215 z final 0.017158407691916805621 2.9745744588080800241 xy final 3.9419948021338886761e-16 xz final -6.1247499472285271156e-16 yz final -3.7320178776083203001e-16 remap Changing box ... triclinic box = (0.060821014 0.060805744 0.0171541) to (3.653085 3.6521678 2.9738276) with tilt (3.9410051e-16 -6.1232122e-16 -3.7310809e-16) triclinic box = (0.060821014 0.060821014 0.0171541) to (3.653085 3.653085 2.9738276) with tilt (3.9410051e-16 -6.1232122e-16 -3.7310809e-16) triclinic box = (0.060821014 0.060821014 0.017158408) to (3.653085 3.653085 2.9745745) with tilt (3.9410051e-16 -6.1232122e-16 -3.7310809e-16) triclinic box = (0.060821014 0.060821014 0.017158408) to (3.653085 3.653085 2.9745745) with tilt (3.9419948e-16 -6.1232122e-16 -3.7310809e-16) triclinic box = (0.060821014 0.060821014 0.017158408) to (3.653085 3.653085 2.9745745) with tilt (3.9419948e-16 -6.1247499e-16 -3.7310809e-16) triclinic box = (0.060821014 0.060821014 0.017158408) to (3.653085 3.653085 2.9745745) with tilt (3.9419948e-16 -6.1247499e-16 -3.7320179e-16) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18885188 estimated absolute RMS force accuracy = 2.4549728e-05 estimated relative force accuracy = 1.7048842e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 4.3343107e-13 -4.5236528 6562.0479 6562.0479 13256.616 5.0144369e-10 -1.739317e-09 3.2737488e-10 -4.5236528 6562.0479 6562.0479 13256.616 5.0144369e-10 -1.739317e-09 3.2737488e-10 Loop time of 5.31e-07 on 1 procs for 0 steps with 6 atoms 188.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21191 ave 21191 max 21191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21191 Ave neighs/atom = 3531.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8793.570548774639974 variable argminscale string $(v_currscale) variable argminscale string 0.99575000000000002398 variable argminstep string $(v_stepnum) variable argminstep string -17 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060836284381358296525 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060836284381358296525 3.6540021856185833649 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060836284381358296525 3.6540021856185833649 y final 0.060836284381358018969 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060836284381358296525 3.6540021856185833649 y final 0.060836284381358018969 3.654002185618584253 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060836284381358296525 3.6540021856185833649 y final 0.060836284381358018969 3.654002185618584253 z final 0.017162715602459591158 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060836284381358296525 3.6540021856185833649 y final 0.060836284381358018969 3.654002185618584253 z final 0.017162715602459591158 2.9753212763975369626 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060836284381358296525 3.6540021856185833649 y final 0.060836284381358018969 3.654002185618584253 z final 0.017162715602459591158 2.9753212763975369626 xy final 3.9429845070804452196e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060836284381358296525 3.6540021856185833649 y final 0.060836284381358018969 3.654002185618584253 z final 0.017162715602459591158 2.9753212763975369626 xy final 3.9429845070804452196e-16 xz final -6.1262876700372709417e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060836284381358296525 3.6540021856185833649 y final 0.060836284381358018969 3.654002185618584253 z final 0.017162715602459591158 2.9753212763975369626 xy final 3.9429845070804452196e-16 xz final -6.1262876700372709417e-16 yz final -3.7329548642710385421e-16 remap Changing box ... triclinic box = (0.060836284 0.060821014 0.017158408) to (3.6540022 3.653085 2.9745745) with tilt (3.9419948e-16 -6.1247499e-16 -3.7320179e-16) triclinic box = (0.060836284 0.060836284 0.017158408) to (3.6540022 3.6540022 2.9745745) with tilt (3.9419948e-16 -6.1247499e-16 -3.7320179e-16) triclinic box = (0.060836284 0.060836284 0.017162716) to (3.6540022 3.6540022 2.9753213) with tilt (3.9419948e-16 -6.1247499e-16 -3.7320179e-16) triclinic box = (0.060836284 0.060836284 0.017162716) to (3.6540022 3.6540022 2.9753213) with tilt (3.9429845e-16 -6.1247499e-16 -3.7320179e-16) triclinic box = (0.060836284 0.060836284 0.017162716) to (3.6540022 3.6540022 2.9753213) with tilt (3.9429845e-16 -6.1262877e-16 -3.7320179e-16) triclinic box = (0.060836284 0.060836284 0.017162716) to (3.6540022 3.6540022 2.9753213) with tilt (3.9429845e-16 -6.1262877e-16 -3.7329549e-16) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18884938 estimated absolute RMS force accuracy = 2.4543666e-05 estimated relative force accuracy = 1.7044632e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 4.9560356e-13 -4.5236793 5857.9251 5857.9251 12428.669 -1.8823198e-09 -2.3203284e-09 -1.9050108e-09 -4.5236793 5857.9251 5857.9251 12428.669 -1.8823198e-09 -2.3203284e-09 -1.9050108e-09 Loop time of 6.31e-07 on 1 procs for 0 steps with 6 atoms 158.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21191 ave 21191 max 21191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21191 Ave neighs/atom = 3531.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8048.1730050655469313 variable argminscale string $(v_currscale) variable argminscale string 0.99599999999999999645 variable argminstep string $(v_stepnum) variable argminstep string -16 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060851554533060445151 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060851554533060445151 3.6549193548418812405 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060851554533060445151 3.6549193548418812405 y final 0.060851554533060167596 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060851554533060445151 3.6549193548418812405 y final 0.060851554533060167596 3.6549193548418821287 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060851554533060445151 3.6549193548418812405 y final 0.060851554533060167596 3.6549193548418821287 z final 0.017167023513002376695 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060851554533060445151 3.6549193548418812405 y final 0.060851554533060167596 3.6549193548418821287 z final 0.017167023513002376695 2.9760680939869943451 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060851554533060445151 3.6549193548418812405 y final 0.060851554533060167596 3.6549193548418821287 z final 0.017167023513002376695 2.9760680939869943451 xy final 3.94397421202700127e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060851554533060445151 3.6549193548418812405 y final 0.060851554533060167596 3.6549193548418821287 z final 0.017167023513002376695 2.9760680939869943451 xy final 3.94397421202700127e-16 xz final -6.127825392846015754e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060851554533060445151 3.6549193548418812405 y final 0.060851554533060167596 3.6549193548418821287 z final 0.017167023513002376695 2.9760680939869943451 xy final 3.94397421202700127e-16 xz final -6.127825392846015754e-16 yz final -3.7338918509337572771e-16 remap Changing box ... triclinic box = (0.060851555 0.060836284 0.017162716) to (3.6549194 3.6540022 2.9753213) with tilt (3.9429845e-16 -6.1262877e-16 -3.7329549e-16) triclinic box = (0.060851555 0.060851555 0.017162716) to (3.6549194 3.6549194 2.9753213) with tilt (3.9429845e-16 -6.1262877e-16 -3.7329549e-16) triclinic box = (0.060851555 0.060851555 0.017167024) to (3.6549194 3.6549194 2.9760681) with tilt (3.9429845e-16 -6.1262877e-16 -3.7329549e-16) triclinic box = (0.060851555 0.060851555 0.017167024) to (3.6549194 3.6549194 2.9760681) with tilt (3.9439742e-16 -6.1262877e-16 -3.7329549e-16) triclinic box = (0.060851555 0.060851555 0.017167024) to (3.6549194 3.6549194 2.9760681) with tilt (3.9439742e-16 -6.1278254e-16 -3.7329549e-16) triclinic box = (0.060851555 0.060851555 0.017167024) to (3.6549194 3.6549194 2.9760681) with tilt (3.9439742e-16 -6.1278254e-16 -3.7338919e-16) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18884689 estimated absolute RMS force accuracy = 2.4537608e-05 estimated relative force accuracy = 1.7040426e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 6.9455552e-13 -4.5237018 5154.0816 5154.0816 11604.44 7.3894527e-10 1.2919261e-09 1.1030054e-09 -4.5237018 5154.0816 5154.0816 11604.44 7.3894527e-10 1.2919261e-09 1.1030054e-09 Loop time of 6.61e-07 on 1 procs for 0 steps with 6 atoms 151.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21191 ave 21191 max 21191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21191 Ave neighs/atom = 3531.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7304.2010216457119895 variable argminscale string $(v_currscale) variable argminscale string 0.99624999999999996891 variable argminstep string $(v_stepnum) variable argminstep string -15 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060866824684762593778 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060866824684762593778 3.6558365240651795602 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060866824684762593778 3.6558365240651795602 y final 0.060866824684762323161 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060866824684762593778 3.6558365240651795602 y final 0.060866824684762323161 3.6558365240651804484 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060866824684762593778 3.6558365240651795602 y final 0.060866824684762323161 3.6558365240651804484 z final 0.017171331423545162231 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060866824684762593778 3.6558365240651795602 y final 0.060866824684762323161 3.6558365240651804484 z final 0.017171331423545162231 2.9768149115764517276 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060866824684762593778 3.6558365240651795602 y final 0.060866824684762323161 3.6558365240651804484 z final 0.017171331423545162231 2.9768149115764517276 xy final 3.9449639169735578134e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060866824684762593778 3.6558365240651795602 y final 0.060866824684762323161 3.6558365240651804484 z final 0.017171331423545162231 2.9768149115764517276 xy final 3.9449639169735578134e-16 xz final -6.1293631156547605662e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060866824684762593778 3.6558365240651795602 y final 0.060866824684762323161 3.6558365240651804484 z final 0.017171331423545162231 2.9768149115764517276 xy final 3.9449639169735578134e-16 xz final -6.1293631156547605662e-16 yz final -3.7348288375964760122e-16 remap Changing box ... triclinic box = (0.060866825 0.060851555 0.017167024) to (3.6558365 3.6549194 2.9760681) with tilt (3.9439742e-16 -6.1278254e-16 -3.7338919e-16) triclinic box = (0.060866825 0.060866825 0.017167024) to (3.6558365 3.6558365 2.9760681) with tilt (3.9439742e-16 -6.1278254e-16 -3.7338919e-16) triclinic box = (0.060866825 0.060866825 0.017171331) to (3.6558365 3.6558365 2.9768149) with tilt (3.9439742e-16 -6.1278254e-16 -3.7338919e-16) triclinic box = (0.060866825 0.060866825 0.017171331) to (3.6558365 3.6558365 2.9768149) with tilt (3.9449639e-16 -6.1278254e-16 -3.7338919e-16) triclinic box = (0.060866825 0.060866825 0.017171331) to (3.6558365 3.6558365 2.9768149) with tilt (3.9449639e-16 -6.1293631e-16 -3.7338919e-16) triclinic box = (0.060866825 0.060866825 0.017171331) to (3.6558365 3.6558365 2.9768149) with tilt (3.9449639e-16 -6.1293631e-16 -3.7348288e-16) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.1888444 estimated absolute RMS force accuracy = 2.4531555e-05 estimated relative force accuracy = 1.7036222e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 6.9810824e-13 -4.5237206 4453.1436 4453.1436 10782.762 -2.0941498e-09 6.5247142e-09 5.5635071e-09 -4.5237206 4453.1436 4453.1436 10782.762 -2.0941498e-09 6.5247142e-09 5.5635071e-09 Loop time of 6.21e-07 on 1 procs for 0 steps with 6 atoms 322.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21191 ave 21191 max 21191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21191 Ave neighs/atom = 3531.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6563.0163580210137297 variable argminscale string $(v_currscale) variable argminscale string 0.9965000000000000524 variable argminstep string $(v_stepnum) variable argminstep string -14 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060882094836464742404 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060882094836464742404 3.6567536932884769918 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060882094836464742404 3.6567536932884769918 y final 0.060882094836464464849 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060882094836464742404 3.6567536932884769918 y final 0.060882094836464464849 3.65675369328847788 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060882094836464742404 3.6567536932884769918 y final 0.060882094836464464849 3.65675369328847788 z final 0.017175639334087947768 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060882094836464742404 3.6567536932884769918 y final 0.060882094836464464849 3.65675369328847788 z final 0.017175639334087947768 2.9775617291659086661 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060882094836464742404 3.6567536932884769918 y final 0.060882094836464464849 3.65675369328847788 z final 0.017175639334087947768 2.9775617291659086661 xy final 3.9459536219201143569e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060882094836464742404 3.6567536932884769918 y final 0.060882094836464464849 3.65675369328847788 z final 0.017175639334087947768 2.9775617291659086661 xy final 3.9459536219201143569e-16 xz final -6.1309008384635043923e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060882094836464742404 3.6567536932884769918 y final 0.060882094836464464849 3.65675369328847788 z final 0.017175639334087947768 2.9775617291659086661 xy final 3.9459536219201143569e-16 xz final -6.1309008384635043923e-16 yz final -3.7357658242591947472e-16 remap Changing box ... triclinic box = (0.060882095 0.060866825 0.017171331) to (3.6567537 3.6558365 2.9768149) with tilt (3.9449639e-16 -6.1293631e-16 -3.7348288e-16) triclinic box = (0.060882095 0.060882095 0.017171331) to (3.6567537 3.6567537 2.9768149) with tilt (3.9449639e-16 -6.1293631e-16 -3.7348288e-16) triclinic box = (0.060882095 0.060882095 0.017175639) to (3.6567537 3.6567537 2.9775617) with tilt (3.9449639e-16 -6.1293631e-16 -3.7348288e-16) triclinic box = (0.060882095 0.060882095 0.017175639) to (3.6567537 3.6567537 2.9775617) with tilt (3.9459536e-16 -6.1293631e-16 -3.7348288e-16) triclinic box = (0.060882095 0.060882095 0.017175639) to (3.6567537 3.6567537 2.9775617) with tilt (3.9459536e-16 -6.1309008e-16 -3.7348288e-16) triclinic box = (0.060882095 0.060882095 0.017175639) to (3.6567537 3.6567537 2.9775617) with tilt (3.9459536e-16 -6.1309008e-16 -3.7357658e-16) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18884191 estimated absolute RMS force accuracy = 2.4525506e-05 estimated relative force accuracy = 1.7032021e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz WARNING: Too many warnings: 101 vs 100. All future warnings will be suppressed (src/thermo.cpp:472) 331 6.0396133e-13 -4.5237417 3755.5304 3755.5304 9962.9273 6.3186201e-10 1.3250362e-09 2.7509124e-09 -4.5237417 3755.5304 3755.5304 9962.9273 6.3186201e-10 1.3250362e-09 2.7509124e-09 Loop time of 6.11e-07 on 1 procs for 0 steps with 6 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21127 ave 21127 max 21127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21127 Ave neighs/atom = 3521.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5824.6626895392346341 variable argminscale string $(v_currscale) variable argminscale string 0.99675000000000002487 variable argminstep string $(v_stepnum) variable argminstep string -13 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060897364988166891031 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060897364988166891031 3.6576708625117748674 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060897364988166891031 3.6576708625117748674 y final 0.060897364988166613475 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060897364988166891031 3.6576708625117748674 y final 0.060897364988166613475 3.6576708625117757556 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060897364988166891031 3.6576708625117748674 y final 0.060897364988166613475 3.6576708625117757556 z final 0.017179947244630733305 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060897364988166891031 3.6576708625117748674 y final 0.060897364988166613475 3.6576708625117757556 z final 0.017179947244630733305 2.9783085467553660486 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060897364988166891031 3.6576708625117748674 y final 0.060897364988166613475 3.6576708625117757556 z final 0.017179947244630733305 2.9783085467553660486 xy final 3.9469433268666704073e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060897364988166891031 3.6576708625117748674 y final 0.060897364988166613475 3.6576708625117757556 z final 0.017179947244630733305 2.9783085467553660486 xy final 3.9469433268666704073e-16 xz final -6.1324385612722482184e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060897364988166891031 3.6576708625117748674 y final 0.060897364988166613475 3.6576708625117757556 z final 0.017179947244630733305 2.9783085467553660486 xy final 3.9469433268666704073e-16 xz final -6.1324385612722482184e-16 yz final -3.7367028109219129892e-16 remap Changing box ... triclinic box = (0.060897365 0.060882095 0.017175639) to (3.6576709 3.6567537 2.9775617) with tilt (3.9459536e-16 -6.1309008e-16 -3.7357658e-16) triclinic box = (0.060897365 0.060897365 0.017175639) to (3.6576709 3.6576709 2.9775617) with tilt (3.9459536e-16 -6.1309008e-16 -3.7357658e-16) triclinic box = (0.060897365 0.060897365 0.017179947) to (3.6576709 3.6576709 2.9783085) with tilt (3.9459536e-16 -6.1309008e-16 -3.7357658e-16) triclinic box = (0.060897365 0.060897365 0.017179947) to (3.6576709 3.6576709 2.9783085) with tilt (3.9469433e-16 -6.1309008e-16 -3.7357658e-16) triclinic box = (0.060897365 0.060897365 0.017179947) to (3.6576709 3.6576709 2.9783085) with tilt (3.9469433e-16 -6.1324386e-16 -3.7357658e-16) triclinic box = (0.060897365 0.060897365 0.017179947) to (3.6576709 3.6576709 2.9783085) with tilt (3.9469433e-16 -6.1324386e-16 -3.7367028e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18883942 estimated absolute RMS force accuracy = 2.4519462e-05 estimated relative force accuracy = 1.7027824e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 6.6080474e-13 -4.5237609 3059.256 3059.256 9146.5108 1.1736668e-09 -4.293525e-09 -5.3150104e-09 -4.5237609 3059.256 3059.256 9146.5108 1.1736668e-09 -4.293525e-09 -5.3150104e-09 Loop time of 5.81e-07 on 1 procs for 0 steps with 6 atoms 172.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21063 ave 21063 max 21063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21063 Ave neighs/atom = 3510.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5088.3408945882347325 variable argminscale string $(v_currscale) variable argminscale string 0.99699999999999999734 variable argminstep string $(v_stepnum) variable argminstep string -12 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060912635139869032719 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060912635139869032719 3.6585880317350727431 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060912635139869032719 3.6585880317350727431 y final 0.060912635139868762102 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060912635139869032719 3.6585880317350727431 y final 0.060912635139868762102 3.6585880317350736313 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060912635139869032719 3.6585880317350727431 y final 0.060912635139868762102 3.6585880317350736313 z final 0.017184255155173518842 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060912635139869032719 3.6585880317350727431 y final 0.060912635139868762102 3.6585880317350736313 z final 0.017184255155173518842 2.979055364344822987 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060912635139869032719 3.6585880317350727431 y final 0.060912635139868762102 3.6585880317350736313 z final 0.017184255155173518842 2.979055364344822987 xy final 3.9479330318132264577e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060912635139869032719 3.6585880317350727431 y final 0.060912635139868762102 3.6585880317350736313 z final 0.017184255155173518842 2.979055364344822987 xy final 3.9479330318132264577e-16 xz final -6.1339762840809930306e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060912635139869032719 3.6585880317350727431 y final 0.060912635139868762102 3.6585880317350736313 z final 0.017184255155173518842 2.979055364344822987 xy final 3.9479330318132264577e-16 xz final -6.1339762840809930306e-16 yz final -3.7376397975846317242e-16 remap Changing box ... triclinic box = (0.060912635 0.060897365 0.017179947) to (3.658588 3.6576709 2.9783085) with tilt (3.9469433e-16 -6.1324386e-16 -3.7367028e-16) triclinic box = (0.060912635 0.060912635 0.017179947) to (3.658588 3.658588 2.9783085) with tilt (3.9469433e-16 -6.1324386e-16 -3.7367028e-16) triclinic box = (0.060912635 0.060912635 0.017184255) to (3.658588 3.658588 2.9790554) with tilt (3.9469433e-16 -6.1324386e-16 -3.7367028e-16) triclinic box = (0.060912635 0.060912635 0.017184255) to (3.658588 3.658588 2.9790554) with tilt (3.947933e-16 -6.1324386e-16 -3.7367028e-16) triclinic box = (0.060912635 0.060912635 0.017184255) to (3.658588 3.658588 2.9790554) with tilt (3.947933e-16 -6.1339763e-16 -3.7367028e-16) triclinic box = (0.060912635 0.060912635 0.017184255) to (3.658588 3.658588 2.9790554) with tilt (3.947933e-16 -6.1339763e-16 -3.7376398e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18883693 estimated absolute RMS force accuracy = 2.4513423e-05 estimated relative force accuracy = 1.702363e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 5.5777605e-13 -4.5237654 2367.2437 2367.2437 8335.0142 -1.7362986e-09 -1.9373381e-09 -2.422107e-09 -4.5237654 2367.2437 2367.2437 8335.0142 -1.7362986e-09 -1.9373381e-09 -2.422107e-09 Loop time of 6.31e-07 on 1 procs for 0 steps with 6 atoms 158.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20967 ave 20967 max 20967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20967 Ave neighs/atom = 3494.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4356.5005477733302541 variable argminscale string $(v_currscale) variable argminscale string 0.9972499999999999698 variable argminstep string $(v_stepnum) variable argminstep string -11 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060927905291571188284 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060927905291571188284 3.6595052009583706187 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060927905291571188284 3.6595052009583706187 y final 0.060927905291570910729 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060927905291571188284 3.6595052009583706187 y final 0.060927905291570910729 3.6595052009583715069 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060927905291571188284 3.6595052009583706187 y final 0.060927905291570910729 3.6595052009583715069 z final 0.017188563065716307848 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060927905291571188284 3.6595052009583706187 y final 0.060927905291570910729 3.6595052009583715069 z final 0.017188563065716307848 2.9798021819342803695 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060927905291571188284 3.6595052009583706187 y final 0.060927905291570910729 3.6595052009583715069 z final 0.017188563065716307848 2.9798021819342803695 xy final 3.9489227367597834942e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060927905291571188284 3.6595052009583706187 y final 0.060927905291570910729 3.6595052009583715069 z final 0.017188563065716307848 2.9798021819342803695 xy final 3.9489227367597834942e-16 xz final -6.1355140068897378429e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060927905291571188284 3.6595052009583706187 y final 0.060927905291570910729 3.6595052009583715069 z final 0.017188563065716307848 2.9798021819342803695 xy final 3.9489227367597834942e-16 xz final -6.1355140068897378429e-16 yz final -3.7385767842473504593e-16 remap Changing box ... triclinic box = (0.060927905 0.060912635 0.017184255) to (3.6595052 3.658588 2.9790554) with tilt (3.947933e-16 -6.1339763e-16 -3.7376398e-16) triclinic box = (0.060927905 0.060927905 0.017184255) to (3.6595052 3.6595052 2.9790554) with tilt (3.947933e-16 -6.1339763e-16 -3.7376398e-16) triclinic box = (0.060927905 0.060927905 0.017188563) to (3.6595052 3.6595052 2.9798022) with tilt (3.947933e-16 -6.1339763e-16 -3.7376398e-16) triclinic box = (0.060927905 0.060927905 0.017188563) to (3.6595052 3.6595052 2.9798022) with tilt (3.9489227e-16 -6.1339763e-16 -3.7376398e-16) triclinic box = (0.060927905 0.060927905 0.017188563) to (3.6595052 3.6595052 2.9798022) with tilt (3.9489227e-16 -6.135514e-16 -3.7376398e-16) triclinic box = (0.060927905 0.060927905 0.017188563) to (3.6595052 3.6595052 2.9798022) with tilt (3.9489227e-16 -6.135514e-16 -3.7385768e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18883444 estimated absolute RMS force accuracy = 2.4507388e-05 estimated relative force accuracy = 1.7019439e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 5.7553962e-13 -4.5237799 1675.7262 1675.7262 7527.2271 8.2146891e-10 2.0195993e-09 -8.9106622e-10 -4.5237799 1675.7262 1675.7262 7527.2271 8.2146891e-10 2.0195993e-09 -8.9106622e-10 Loop time of 5.51e-07 on 1 procs for 0 steps with 6 atoms 181.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20967 ave 20967 max 20967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20967 Ave neighs/atom = 3494.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3626.2264694843693178 variable argminscale string $(v_currscale) variable argminscale string 0.99750000000000005329 variable argminstep string $(v_stepnum) variable argminstep string -10 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060943175443273336911 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060943175443273336911 3.6604223701816684944 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060943175443273336911 3.6604223701816684944 y final 0.060943175443273059355 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060943175443273336911 3.6604223701816684944 y final 0.060943175443273059355 3.6604223701816693826 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060943175443273336911 3.6604223701816684944 y final 0.060943175443273059355 3.6604223701816693826 z final 0.017192870976259093385 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060943175443273336911 3.6604223701816684944 y final 0.060943175443273059355 3.6604223701816693826 z final 0.017192870976259093385 2.9805489995237377521 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060943175443273336911 3.6604223701816684944 y final 0.060943175443273059355 3.6604223701816693826 z final 0.017192870976259093385 2.9805489995237377521 xy final 3.9499124417063395446e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060943175443273336911 3.6604223701816684944 y final 0.060943175443273059355 3.6604223701816693826 z final 0.017192870976259093385 2.9805489995237377521 xy final 3.9499124417063395446e-16 xz final -6.137051729698481669e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060943175443273336911 3.6604223701816684944 y final 0.060943175443273059355 3.6604223701816693826 z final 0.017192870976259093385 2.9805489995237377521 xy final 3.9499124417063395446e-16 xz final -6.137051729698481669e-16 yz final -3.7395137709100691943e-16 remap Changing box ... triclinic box = (0.060943175 0.060927905 0.017188563) to (3.6604224 3.6595052 2.9798022) with tilt (3.9489227e-16 -6.135514e-16 -3.7385768e-16) triclinic box = (0.060943175 0.060943175 0.017188563) to (3.6604224 3.6604224 2.9798022) with tilt (3.9489227e-16 -6.135514e-16 -3.7385768e-16) triclinic box = (0.060943175 0.060943175 0.017192871) to (3.6604224 3.6604224 2.980549) with tilt (3.9489227e-16 -6.135514e-16 -3.7385768e-16) triclinic box = (0.060943175 0.060943175 0.017192871) to (3.6604224 3.6604224 2.980549) with tilt (3.9499124e-16 -6.135514e-16 -3.7385768e-16) triclinic box = (0.060943175 0.060943175 0.017192871) to (3.6604224 3.6604224 2.980549) with tilt (3.9499124e-16 -6.1370517e-16 -3.7385768e-16) triclinic box = (0.060943175 0.060943175 0.017192871) to (3.6604224 3.6604224 2.980549) with tilt (3.9499124e-16 -6.1370517e-16 -3.7395138e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18883195 estimated absolute RMS force accuracy = 2.4501358e-05 estimated relative force accuracy = 1.7015251e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 7.8514972e-13 -4.5237902 988.05943 988.05943 6720.3723 -1.435393e-10 6.6432094e-09 5.9200686e-09 -4.5237902 988.05943 988.05943 6720.3723 -1.435393e-10 6.6432094e-09 5.9200686e-09 Loop time of 5.91e-07 on 1 procs for 0 steps with 6 atoms 169.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20967 ave 20967 max 20967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20967 Ave neighs/atom = 3494.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2898.8303795269334842 variable argminscale string $(v_currscale) variable argminscale string 0.99775000000000002576 variable argminstep string $(v_stepnum) variable argminstep string -9 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060958445594975485538 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060958445594975485538 3.66133953940496637 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060958445594975485538 3.66133953940496637 y final 0.060958445594975207982 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060958445594975485538 3.66133953940496637 y final 0.060958445594975207982 3.6613395394049672582 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060958445594975485538 3.66133953940496637 y final 0.060958445594975207982 3.6613395394049672582 z final 0.017197178886801878922 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060958445594975485538 3.66133953940496637 y final 0.060958445594975207982 3.6613395394049672582 z final 0.017197178886801878922 2.9812958171131946905 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060958445594975485538 3.66133953940496637 y final 0.060958445594975207982 3.6613395394049672582 z final 0.017197178886801878922 2.9812958171131946905 xy final 3.950902146652895595e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060958445594975485538 3.66133953940496637 y final 0.060958445594975207982 3.6613395394049672582 z final 0.017197178886801878922 2.9812958171131946905 xy final 3.950902146652895595e-16 xz final -6.1385894525072254951e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060958445594975485538 3.66133953940496637 y final 0.060958445594975207982 3.6613395394049672582 z final 0.017197178886801878922 2.9812958171131946905 xy final 3.950902146652895595e-16 xz final -6.1385894525072254951e-16 yz final -3.7404507575727879293e-16 remap Changing box ... triclinic box = (0.060958446 0.060943175 0.017192871) to (3.6613395 3.6604224 2.980549) with tilt (3.9499124e-16 -6.1370517e-16 -3.7395138e-16) triclinic box = (0.060958446 0.060958446 0.017192871) to (3.6613395 3.6613395 2.980549) with tilt (3.9499124e-16 -6.1370517e-16 -3.7395138e-16) triclinic box = (0.060958446 0.060958446 0.017197179) to (3.6613395 3.6613395 2.9812958) with tilt (3.9499124e-16 -6.1370517e-16 -3.7395138e-16) triclinic box = (0.060958446 0.060958446 0.017197179) to (3.6613395 3.6613395 2.9812958) with tilt (3.9509021e-16 -6.1370517e-16 -3.7395138e-16) triclinic box = (0.060958446 0.060958446 0.017197179) to (3.6613395 3.6613395 2.9812958) with tilt (3.9509021e-16 -6.1385895e-16 -3.7395138e-16) triclinic box = (0.060958446 0.060958446 0.017197179) to (3.6613395 3.6613395 2.9812958) with tilt (3.9509021e-16 -6.1385895e-16 -3.7404508e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18882947 estimated absolute RMS force accuracy = 2.4495332e-05 estimated relative force accuracy = 1.7011067e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 3.6415315e-13 -4.5237942 302.26228 302.26228 5915.826 1.0798179e-12 -2.3608235e-09 -5.4050699e-09 -4.5237942 302.26228 302.26228 5915.826 1.0798179e-12 -2.3608235e-09 -5.4050699e-09 Loop time of 5.41e-07 on 1 procs for 0 steps with 6 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20903 ave 20903 max 20903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20903 Ave neighs/atom = 3483.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2173.4501687166980446 variable argminscale string $(v_currscale) variable argminscale string 0.99799999999999999822 variable argminstep string $(v_stepnum) variable argminstep string -8 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060973715746677627225 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060973715746677627225 3.6622567086282638016 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060973715746677627225 3.6622567086282638016 y final 0.060973715746677349669 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060973715746677627225 3.6622567086282638016 y final 0.060973715746677349669 3.6622567086282646898 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060973715746677627225 3.6622567086282638016 y final 0.060973715746677349669 3.6622567086282646898 z final 0.017201486797344664459 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060973715746677627225 3.6622567086282638016 y final 0.060973715746677349669 3.6622567086282646898 z final 0.017201486797344664459 2.9820426347026516289 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060973715746677627225 3.6622567086282638016 y final 0.060973715746677349669 3.6622567086282646898 z final 0.017201486797344664459 2.9820426347026516289 xy final 3.9518918515994521384e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060973715746677627225 3.6622567086282638016 y final 0.060973715746677349669 3.6622567086282646898 z final 0.017201486797344664459 2.9820426347026516289 xy final 3.9518918515994521384e-16 xz final -6.1401271753159693212e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060973715746677627225 3.6622567086282638016 y final 0.060973715746677349669 3.6622567086282646898 z final 0.017201486797344664459 2.9820426347026516289 xy final 3.9518918515994521384e-16 xz final -6.1401271753159693212e-16 yz final -3.7413877442355061713e-16 remap Changing box ... triclinic box = (0.060973716 0.060958446 0.017197179) to (3.6622567 3.6613395 2.9812958) with tilt (3.9509021e-16 -6.1385895e-16 -3.7404508e-16) triclinic box = (0.060973716 0.060973716 0.017197179) to (3.6622567 3.6622567 2.9812958) with tilt (3.9509021e-16 -6.1385895e-16 -3.7404508e-16) triclinic box = (0.060973716 0.060973716 0.017201487) to (3.6622567 3.6622567 2.9820426) with tilt (3.9509021e-16 -6.1385895e-16 -3.7404508e-16) triclinic box = (0.060973716 0.060973716 0.017201487) to (3.6622567 3.6622567 2.9820426) with tilt (3.9518919e-16 -6.1385895e-16 -3.7404508e-16) triclinic box = (0.060973716 0.060973716 0.017201487) to (3.6622567 3.6622567 2.9820426) with tilt (3.9518919e-16 -6.1401272e-16 -3.7404508e-16) triclinic box = (0.060973716 0.060973716 0.017201487) to (3.6622567 3.6622567 2.9820426) with tilt (3.9518919e-16 -6.1401272e-16 -3.7413877e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18882698 estimated absolute RMS force accuracy = 2.4489311e-05 estimated relative force accuracy = 1.7006885e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 3.9257486e-13 -4.5237957 -380.53095 -380.53095 5115.1003 3.9947569e-10 2.697612e-09 3.1975595e-09 -4.5237957 -380.53095 -380.53095 5115.1003 3.9947569e-10 2.697612e-09 3.1975595e-09 Loop time of 6.11e-07 on 1 procs for 0 steps with 6 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20903 ave 20903 max 20903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20903 Ave neighs/atom = 3483.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1451.3461247963784899 variable argminscale string $(v_currscale) variable argminscale string 0.99824999999999997069 variable argminstep string $(v_stepnum) variable argminstep string -7 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060988985898379782791 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060988985898379782791 3.6631738778515621213 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060988985898379782791 3.6631738778515621213 y final 0.060988985898379505235 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060988985898379782791 3.6631738778515621213 y final 0.060988985898379505235 3.6631738778515630095 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060988985898379782791 3.6631738778515621213 y final 0.060988985898379505235 3.6631738778515630095 z final 0.017205794707887449996 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060988985898379782791 3.6631738778515621213 y final 0.060988985898379505235 3.6631738778515630095 z final 0.017205794707887449996 2.9827894522921094556 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060988985898379782791 3.6631738778515621213 y final 0.060988985898379505235 3.6631738778515630095 z final 0.017205794707887449996 2.9827894522921094556 xy final 3.9528815565460086819e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060988985898379782791 3.6631738778515621213 y final 0.060988985898379505235 3.6631738778515630095 z final 0.017205794707887449996 2.9827894522921094556 xy final 3.9528815565460086819e-16 xz final -6.1416648981247141335e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060988985898379782791 3.6631738778515621213 y final 0.060988985898379505235 3.6631738778515630095 z final 0.017205794707887449996 2.9827894522921094556 xy final 3.9528815565460086819e-16 xz final -6.1416648981247141335e-16 yz final -3.7423247308982253994e-16 remap Changing box ... triclinic box = (0.060988986 0.060973716 0.017201487) to (3.6631739 3.6622567 2.9820426) with tilt (3.9518919e-16 -6.1401272e-16 -3.7413877e-16) triclinic box = (0.060988986 0.060988986 0.017201487) to (3.6631739 3.6631739 2.9820426) with tilt (3.9518919e-16 -6.1401272e-16 -3.7413877e-16) triclinic box = (0.060988986 0.060988986 0.017205795) to (3.6631739 3.6631739 2.9827895) with tilt (3.9518919e-16 -6.1401272e-16 -3.7413877e-16) triclinic box = (0.060988986 0.060988986 0.017205795) to (3.6631739 3.6631739 2.9827895) with tilt (3.9528816e-16 -6.1401272e-16 -3.7413877e-16) triclinic box = (0.060988986 0.060988986 0.017205795) to (3.6631739 3.6631739 2.9827895) with tilt (3.9528816e-16 -6.1416649e-16 -3.7413877e-16) triclinic box = (0.060988986 0.060988986 0.017205795) to (3.6631739 3.6631739 2.9827895) with tilt (3.9528816e-16 -6.1416649e-16 -3.7423247e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18882449 estimated absolute RMS force accuracy = 2.4483294e-05 estimated relative force accuracy = 1.7002707e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 2.5757174e-13 -4.5238039 -1062.6242 -1062.6242 4314.5117 -1.6900765e-09 -5.8204022e-10 -8.0814712e-10 -4.5238039 -1062.6242 -1062.6242 4314.5117 -1.6900765e-09 -5.8204022e-10 -8.0814712e-10 Loop time of 5.82e-07 on 1 procs for 0 steps with 6 atoms 171.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.82e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20903 ave 20903 max 20903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20903 Ave neighs/atom = 3483.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 729.75441369201041653 variable argminscale string $(v_currscale) variable argminscale string 0.99850000000000005418 variable argminstep string $(v_stepnum) variable argminstep string -6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061004256050081931417 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061004256050081931417 3.664091047074859997 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061004256050081931417 3.664091047074859997 y final 0.061004256050081653862 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061004256050081931417 3.664091047074859997 y final 0.061004256050081653862 3.6640910470748608851 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061004256050081931417 3.664091047074859997 y final 0.061004256050081653862 3.6640910470748608851 z final 0.017210102618430235533 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061004256050081931417 3.664091047074859997 y final 0.061004256050081653862 3.6640910470748608851 z final 0.017210102618430235533 2.983536269881566394 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061004256050081931417 3.664091047074859997 y final 0.061004256050081653862 3.6640910470748608851 z final 0.017210102618430235533 2.983536269881566394 xy final 3.9538712614925647323e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061004256050081931417 3.664091047074859997 y final 0.061004256050081653862 3.6640910470748608851 z final 0.017210102618430235533 2.983536269881566394 xy final 3.9538712614925647323e-16 xz final -6.1432026209334589457e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061004256050081931417 3.664091047074859997 y final 0.061004256050081653862 3.6640910470748608851 z final 0.017210102618430235533 2.983536269881566394 xy final 3.9538712614925647323e-16 xz final -6.1432026209334589457e-16 yz final -3.7432617175609436414e-16 remap Changing box ... triclinic box = (0.061004256 0.060988986 0.017205795) to (3.664091 3.6631739 2.9827895) with tilt (3.9528816e-16 -6.1416649e-16 -3.7423247e-16) triclinic box = (0.061004256 0.061004256 0.017205795) to (3.664091 3.664091 2.9827895) with tilt (3.9528816e-16 -6.1416649e-16 -3.7423247e-16) triclinic box = (0.061004256 0.061004256 0.017210103) to (3.664091 3.664091 2.9835363) with tilt (3.9528816e-16 -6.1416649e-16 -3.7423247e-16) triclinic box = (0.061004256 0.061004256 0.017210103) to (3.664091 3.664091 2.9835363) with tilt (3.9538713e-16 -6.1416649e-16 -3.7423247e-16) triclinic box = (0.061004256 0.061004256 0.017210103) to (3.664091 3.664091 2.9835363) with tilt (3.9538713e-16 -6.1432026e-16 -3.7423247e-16) triclinic box = (0.061004256 0.061004256 0.017210103) to (3.664091 3.664091 2.9835363) with tilt (3.9538713e-16 -6.1432026e-16 -3.7432617e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18882201 estimated absolute RMS force accuracy = 2.4477282e-05 estimated relative force accuracy = 1.6998532e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 3.9612758e-13 -4.5238041 -1740.8487 -1740.8487 3517.6632 1.7187983e-11 4.3491717e-09 3.4761262e-09 -4.5238041 -1740.8487 -1740.8487 3517.6632 1.7187983e-11 4.3491717e-09 3.4761262e-09 Loop time of 6.21e-07 on 1 procs for 0 steps with 6 atoms 322.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20903 ave 20903 max 20903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20903 Ave neighs/atom = 3483.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11.988584820093757699 variable argminscale string $(v_currscale) variable argminscale string 0.99875000000000002665 variable argminstep string $(v_stepnum) variable argminstep string -5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061019526201784073105 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061019526201784073105 3.6650082162981574285 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061019526201784073105 3.6650082162981574285 y final 0.061019526201783795549 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061019526201784073105 3.6650082162981574285 y final 0.061019526201783795549 3.6650082162981583167 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061019526201784073105 3.6650082162981574285 y final 0.061019526201783795549 3.6650082162981583167 z final 0.017214410528973021069 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061019526201784073105 3.6650082162981574285 y final 0.061019526201783795549 3.6650082162981583167 z final 0.017214410528973021069 2.9842830874710237765 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061019526201784073105 3.6650082162981574285 y final 0.061019526201783795549 3.6650082162981583167 z final 0.017214410528973021069 2.9842830874710237765 xy final 3.9548609664391212757e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061019526201784073105 3.6650082162981574285 y final 0.061019526201783795549 3.6650082162981583167 z final 0.017214410528973021069 2.9842830874710237765 xy final 3.9548609664391212757e-16 xz final -6.1447403437422027718e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061019526201784073105 3.6650082162981574285 y final 0.061019526201783795549 3.6650082162981583167 z final 0.017214410528973021069 2.9842830874710237765 xy final 3.9548609664391212757e-16 xz final -6.1447403437422027718e-16 yz final -3.7441987042236623764e-16 remap Changing box ... triclinic box = (0.061019526 0.061004256 0.017210103) to (3.6650082 3.664091 2.9835363) with tilt (3.9538713e-16 -6.1432026e-16 -3.7432617e-16) triclinic box = (0.061019526 0.061019526 0.017210103) to (3.6650082 3.6650082 2.9835363) with tilt (3.9538713e-16 -6.1432026e-16 -3.7432617e-16) triclinic box = (0.061019526 0.061019526 0.017214411) to (3.6650082 3.6650082 2.9842831) with tilt (3.9538713e-16 -6.1432026e-16 -3.7432617e-16) triclinic box = (0.061019526 0.061019526 0.017214411) to (3.6650082 3.6650082 2.9842831) with tilt (3.954861e-16 -6.1432026e-16 -3.7432617e-16) triclinic box = (0.061019526 0.061019526 0.017214411) to (3.6650082 3.6650082 2.9842831) with tilt (3.954861e-16 -6.1447403e-16 -3.7432617e-16) triclinic box = (0.061019526 0.061019526 0.017214411) to (3.6650082 3.6650082 2.9842831) with tilt (3.954861e-16 -6.1447403e-16 -3.7441987e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18881952 estimated absolute RMS force accuracy = 2.4471275e-05 estimated relative force accuracy = 1.699436e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 4.5474735e-13 -4.5237966 -2415.9368 -2415.9368 2725.6764 -5.5941618e-10 6.1358332e-09 4.1869298e-09 -4.5237966 -2415.9368 -2415.9368 2725.6764 -5.5941618e-10 6.1358332e-09 4.1869298e-09 Loop time of 5.81e-07 on 1 procs for 0 steps with 6 atoms 172.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20903 ave 20903 max 20903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20903 Ave neighs/atom = 3483.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061034796353486221732 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061034796353486221732 3.6659253855214553042 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061034796353486221732 3.6659253855214553042 y final 0.061034796353485944176 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061034796353486221732 3.6659253855214553042 y final 0.061034796353485944176 3.6659253855214561924 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061034796353486221732 3.6659253855214553042 y final 0.061034796353485944176 3.6659253855214561924 z final 0.017218718439515806606 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061034796353486221732 3.6659253855214553042 y final 0.061034796353485944176 3.6659253855214561924 z final 0.017218718439515806606 2.985029905060480715 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061034796353486221732 3.6659253855214553042 y final 0.061034796353485944176 3.6659253855214561924 z final 0.017218718439515806606 2.985029905060480715 xy final 3.9558506713856773261e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061034796353486221732 3.6659253855214553042 y final 0.061034796353485944176 3.6659253855214561924 z final 0.017218718439515806606 2.985029905060480715 xy final 3.9558506713856773261e-16 xz final -6.1462780665509465979e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061034796353486221732 3.6659253855214553042 y final 0.061034796353485944176 3.6659253855214561924 z final 0.017218718439515806606 2.985029905060480715 xy final 3.9558506713856773261e-16 xz final -6.1462780665509465979e-16 yz final -3.7451356908863806184e-16 remap Changing box ... triclinic box = (0.061034796 0.061019526 0.017214411) to (3.6659254 3.6650082 2.9842831) with tilt (3.954861e-16 -6.1447403e-16 -3.7441987e-16) triclinic box = (0.061034796 0.061034796 0.017214411) to (3.6659254 3.6659254 2.9842831) with tilt (3.954861e-16 -6.1447403e-16 -3.7441987e-16) triclinic box = (0.061034796 0.061034796 0.017218718) to (3.6659254 3.6659254 2.9850299) with tilt (3.954861e-16 -6.1447403e-16 -3.7441987e-16) triclinic box = (0.061034796 0.061034796 0.017218718) to (3.6659254 3.6659254 2.9850299) with tilt (3.9558507e-16 -6.1447403e-16 -3.7441987e-16) triclinic box = (0.061034796 0.061034796 0.017218718) to (3.6659254 3.6659254 2.9850299) with tilt (3.9558507e-16 -6.1462781e-16 -3.7441987e-16) triclinic box = (0.061034796 0.061034796 0.017218718) to (3.6659254 3.6659254 2.9850299) with tilt (3.9558507e-16 -6.1462781e-16 -3.7451357e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18881704 estimated absolute RMS force accuracy = 2.4465272e-05 estimated relative force accuracy = 1.6990191e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 3.7303494e-13 -4.5237948 -3090.5866 -3090.5866 1933.9472 1.2115691e-09 -1.8469078e-09 -3.2253549e-09 -4.5237948 -3090.5866 -3090.5866 1933.9472 1.2115691e-09 -1.8469078e-09 -3.2253549e-09 Loop time of 6.12e-07 on 1 procs for 0 steps with 6 atoms 163.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.12e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20903 ave 20903 max 20903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20903 Ave neighs/atom = 3483.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061050066505188377297 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061050066505188377297 3.6668425547447536239 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061050066505188377297 3.6668425547447536239 y final 0.061050066505188099741 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061050066505188377297 3.6668425547447536239 y final 0.061050066505188099741 3.6668425547447545121 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061050066505188377297 3.6668425547447536239 y final 0.061050066505188099741 3.6668425547447545121 z final 0.017223026350058595613 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061050066505188377297 3.6668425547447536239 y final 0.061050066505188099741 3.6668425547447545121 z final 0.017223026350058595613 2.9857767226499380975 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061050066505188377297 3.6668425547447536239 y final 0.061050066505188099741 3.6668425547447545121 z final 0.017223026350058595613 2.9857767226499380975 xy final 3.9568403763322338696e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061050066505188377297 3.6668425547447536239 y final 0.061050066505188099741 3.6668425547447545121 z final 0.017223026350058595613 2.9857767226499380975 xy final 3.9568403763322338696e-16 xz final -6.1478157893596914101e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061050066505188377297 3.6668425547447536239 y final 0.061050066505188099741 3.6668425547447545121 z final 0.017223026350058595613 2.9857767226499380975 xy final 3.9568403763322338696e-16 xz final -6.1478157893596914101e-16 yz final -3.7460726775490998465e-16 remap Changing box ... triclinic box = (0.061050067 0.061034796 0.017218718) to (3.6668426 3.6659254 2.9850299) with tilt (3.9558507e-16 -6.1462781e-16 -3.7451357e-16) triclinic box = (0.061050067 0.061050067 0.017218718) to (3.6668426 3.6668426 2.9850299) with tilt (3.9558507e-16 -6.1462781e-16 -3.7451357e-16) triclinic box = (0.061050067 0.061050067 0.017223026) to (3.6668426 3.6668426 2.9857767) with tilt (3.9558507e-16 -6.1462781e-16 -3.7451357e-16) triclinic box = (0.061050067 0.061050067 0.017223026) to (3.6668426 3.6668426 2.9857767) with tilt (3.9568404e-16 -6.1462781e-16 -3.7451357e-16) triclinic box = (0.061050067 0.061050067 0.017223026) to (3.6668426 3.6668426 2.9857767) with tilt (3.9568404e-16 -6.1478158e-16 -3.7451357e-16) triclinic box = (0.061050067 0.061050067 0.017223026) to (3.6668426 3.6668426 2.9857767) with tilt (3.9568404e-16 -6.1478158e-16 -3.7460727e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18881455 estimated absolute RMS force accuracy = 2.4459273e-05 estimated relative force accuracy = 1.6986025e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 5.3113069e-13 -4.523801 -3762.8181 -3762.8181 1143.0253 1.1527532e-09 -1.5722654e-09 -6.3657804e-10 -4.523801 -3762.8181 -3762.8181 1143.0253 1.1527532e-09 -1.5722654e-09 -6.3657804e-10 Loop time of 6.01e-07 on 1 procs for 0 steps with 6 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20903 ave 20903 max 20903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20903 Ave neighs/atom = 3483.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061065336656890518985 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061065336656890518985 3.6677597239680510555 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061065336656890518985 3.6677597239680510555 y final 0.061065336656890241429 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061065336656890518985 3.6677597239680510555 y final 0.061065336656890241429 3.6677597239680519436 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061065336656890518985 3.6677597239680510555 y final 0.061065336656890241429 3.6677597239680519436 z final 0.01722733426060138115 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061065336656890518985 3.6677597239680510555 y final 0.061065336656890241429 3.6677597239680519436 z final 0.01722733426060138115 2.98652354023939548 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061065336656890518985 3.6677597239680510555 y final 0.061065336656890241429 3.6677597239680519436 z final 0.01722733426060138115 2.98652354023939548 xy final 3.957830081278790413e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061065336656890518985 3.6677597239680510555 y final 0.061065336656890241429 3.6677597239680519436 z final 0.01722733426060138115 2.98652354023939548 xy final 3.957830081278790413e-16 xz final -6.1493535121684362224e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061065336656890518985 3.6677597239680510555 y final 0.061065336656890241429 3.6677597239680519436 z final 0.01722733426060138115 2.98652354023939548 xy final 3.957830081278790413e-16 xz final -6.1493535121684362224e-16 yz final -3.7470096642118180885e-16 remap Changing box ... triclinic box = (0.061065337 0.061050067 0.017223026) to (3.6677597 3.6668426 2.9857767) with tilt (3.9568404e-16 -6.1478158e-16 -3.7460727e-16) triclinic box = (0.061065337 0.061065337 0.017223026) to (3.6677597 3.6677597 2.9857767) with tilt (3.9568404e-16 -6.1478158e-16 -3.7460727e-16) triclinic box = (0.061065337 0.061065337 0.017227334) to (3.6677597 3.6677597 2.9865235) with tilt (3.9568404e-16 -6.1478158e-16 -3.7460727e-16) triclinic box = (0.061065337 0.061065337 0.017227334) to (3.6677597 3.6677597 2.9865235) with tilt (3.9578301e-16 -6.1478158e-16 -3.7460727e-16) triclinic box = (0.061065337 0.061065337 0.017227334) to (3.6677597 3.6677597 2.9865235) with tilt (3.9578301e-16 -6.1493535e-16 -3.7460727e-16) triclinic box = (0.061065337 0.061065337 0.017227334) to (3.6677597 3.6677597 2.9865235) with tilt (3.9578301e-16 -6.1493535e-16 -3.7470097e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18881207 estimated absolute RMS force accuracy = 2.4453279e-05 estimated relative force accuracy = 1.6981863e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 4.813927e-13 -4.5237789 -4428.521 -4428.521 362.92516 -9.4368341e-10 5.3231901e-10 1.8503885e-10 -4.5237789 -4428.521 -4428.521 362.92516 -9.4368341e-10 5.3231901e-10 1.8503885e-10 Loop time of 6.11e-07 on 1 procs for 0 steps with 6 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20855 ave 20855 max 20855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20855 Ave neighs/atom = 3475.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061080606808592667611 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061080606808592667611 3.6686768931913489311 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061080606808592667611 3.6686768931913489311 y final 0.061080606808592390056 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061080606808592667611 3.6686768931913489311 y final 0.061080606808592390056 3.6686768931913498193 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061080606808592667611 3.6686768931913489311 y final 0.061080606808592390056 3.6686768931913498193 z final 0.017231642171144166686 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061080606808592667611 3.6686768931913489311 y final 0.061080606808592390056 3.6686768931913498193 z final 0.017231642171144166686 2.9872703578288524184 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061080606808592667611 3.6686768931913489311 y final 0.061080606808592390056 3.6686768931913498193 z final 0.017231642171144166686 2.9872703578288524184 xy final 3.9588197862253464634e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061080606808592667611 3.6686768931913489311 y final 0.061080606808592390056 3.6686768931913498193 z final 0.017231642171144166686 2.9872703578288524184 xy final 3.9588197862253464634e-16 xz final -6.1508912349771800485e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061080606808592667611 3.6686768931913489311 y final 0.061080606808592390056 3.6686768931913498193 z final 0.017231642171144166686 2.9872703578288524184 xy final 3.9588197862253464634e-16 xz final -6.1508912349771800485e-16 yz final -3.7479466508745368235e-16 remap Changing box ... triclinic box = (0.061080607 0.061065337 0.017227334) to (3.6686769 3.6677597 2.9865235) with tilt (3.9578301e-16 -6.1493535e-16 -3.7470097e-16) triclinic box = (0.061080607 0.061080607 0.017227334) to (3.6686769 3.6686769 2.9865235) with tilt (3.9578301e-16 -6.1493535e-16 -3.7470097e-16) triclinic box = (0.061080607 0.061080607 0.017231642) to (3.6686769 3.6686769 2.9872704) with tilt (3.9578301e-16 -6.1493535e-16 -3.7470097e-16) triclinic box = (0.061080607 0.061080607 0.017231642) to (3.6686769 3.6686769 2.9872704) with tilt (3.9588198e-16 -6.1493535e-16 -3.7470097e-16) triclinic box = (0.061080607 0.061080607 0.017231642) to (3.6686769 3.6686769 2.9872704) with tilt (3.9588198e-16 -6.1508912e-16 -3.7470097e-16) triclinic box = (0.061080607 0.061080607 0.017231642) to (3.6686769 3.6686769 2.9872704) with tilt (3.9588198e-16 -6.1508912e-16 -3.7479467e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18880959 estimated absolute RMS force accuracy = 2.444729e-05 estimated relative force accuracy = 1.6977703e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 3.0020431e-13 -4.5237735 -5096.9462 -5096.9462 -421.06838 7.2156519e-10 3.1234916e-09 2.3882728e-09 -4.5237735 -5096.9462 -5096.9462 -421.06838 7.2156519e-10 3.1234916e-09 2.3882728e-09 Loop time of 5.81e-07 on 1 procs for 0 steps with 6 atoms 172.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20855 ave 20855 max 20855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20855 Ave neighs/atom = 3475.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061095876960294823177 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061095876960294823177 3.6695940624146472508 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061095876960294823177 3.6695940624146472508 y final 0.061095876960294545621 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061095876960294823177 3.6695940624146472508 y final 0.061095876960294545621 3.669594062414648139 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061095876960294823177 3.6695940624146472508 y final 0.061095876960294545621 3.669594062414648139 z final 0.017235950081686955693 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061095876960294823177 3.6695940624146472508 y final 0.061095876960294545621 3.669594062414648139 z final 0.017235950081686955693 2.988017175418309801 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061095876960294823177 3.6695940624146472508 y final 0.061095876960294545621 3.669594062414648139 z final 0.017235950081686955693 2.988017175418309801 xy final 3.9598094911719030069e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061095876960294823177 3.6695940624146472508 y final 0.061095876960294545621 3.669594062414648139 z final 0.017235950081686955693 2.988017175418309801 xy final 3.9598094911719030069e-16 xz final -6.1524289577859248607e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061095876960294823177 3.6695940624146472508 y final 0.061095876960294545621 3.669594062414648139 z final 0.017235950081686955693 2.988017175418309801 xy final 3.9598094911719030069e-16 xz final -6.1524289577859248607e-16 yz final -3.7488836375372555585e-16 remap Changing box ... triclinic box = (0.061095877 0.061080607 0.017231642) to (3.6695941 3.6686769 2.9872704) with tilt (3.9588198e-16 -6.1508912e-16 -3.7479467e-16) triclinic box = (0.061095877 0.061095877 0.017231642) to (3.6695941 3.6695941 2.9872704) with tilt (3.9588198e-16 -6.1508912e-16 -3.7479467e-16) triclinic box = (0.061095877 0.061095877 0.01723595) to (3.6695941 3.6695941 2.9880172) with tilt (3.9588198e-16 -6.1508912e-16 -3.7479467e-16) triclinic box = (0.061095877 0.061095877 0.01723595) to (3.6695941 3.6695941 2.9880172) with tilt (3.9598095e-16 -6.1508912e-16 -3.7479467e-16) triclinic box = (0.061095877 0.061095877 0.01723595) to (3.6695941 3.6695941 2.9880172) with tilt (3.9598095e-16 -6.152429e-16 -3.7479467e-16) triclinic box = (0.061095877 0.061095877 0.01723595) to (3.6695941 3.6695941 2.9880172) with tilt (3.9598095e-16 -6.152429e-16 -3.7488836e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1888071 estimated absolute RMS force accuracy = 2.4441305e-05 estimated relative force accuracy = 1.6973547e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 5.5244698e-13 -4.5237655 -5761.8315 -5761.8315 -1202.3336 5.2686716e-10 4.250899e-10 2.3311179e-10 -4.5237655 -5761.8315 -5761.8315 -1202.3336 5.2686716e-10 4.250899e-10 2.3311179e-10 Loop time of 5.41e-07 on 1 procs for 0 steps with 6 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20791 ave 20791 max 20791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20791 Ave neighs/atom = 3465.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061111147111996957926 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061111147111996957926 3.6705112316379442383 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061111147111996957926 3.6705112316379442383 y final 0.06111114711199668037 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061111147111996957926 3.6705112316379442383 y final 0.06111114711199668037 3.6705112316379451265 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061111147111996957926 3.6705112316379442383 y final 0.06111114711199668037 3.6705112316379451265 z final 0.01724025799222973776 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061111147111996957926 3.6705112316379442383 y final 0.06111114711199668037 3.6705112316379451265 z final 0.01724025799222973776 2.9887639930077667394 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061111147111996957926 3.6705112316379442383 y final 0.06111114711199668037 3.6705112316379451265 z final 0.01724025799222973776 2.9887639930077667394 xy final 3.9607991961184590573e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061111147111996957926 3.6705112316379442383 y final 0.06111114711199668037 3.6705112316379451265 z final 0.01724025799222973776 2.9887639930077667394 xy final 3.9607991961184590573e-16 xz final -6.1539666805946686868e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061111147111996957926 3.6705112316379442383 y final 0.06111114711199668037 3.6705112316379451265 z final 0.01724025799222973776 2.9887639930077667394 xy final 3.9607991961184590573e-16 xz final -6.1539666805946686868e-16 yz final -3.7498206241999738005e-16 remap Changing box ... triclinic box = (0.061111147 0.061095877 0.01723595) to (3.6705112 3.6695941 2.9880172) with tilt (3.9598095e-16 -6.152429e-16 -3.7488836e-16) triclinic box = (0.061111147 0.061111147 0.01723595) to (3.6705112 3.6705112 2.9880172) with tilt (3.9598095e-16 -6.152429e-16 -3.7488836e-16) triclinic box = (0.061111147 0.061111147 0.017240258) to (3.6705112 3.6705112 2.988764) with tilt (3.9598095e-16 -6.152429e-16 -3.7488836e-16) triclinic box = (0.061111147 0.061111147 0.017240258) to (3.6705112 3.6705112 2.988764) with tilt (3.9607992e-16 -6.152429e-16 -3.7488836e-16) triclinic box = (0.061111147 0.061111147 0.017240258) to (3.6705112 3.6705112 2.988764) with tilt (3.9607992e-16 -6.1539667e-16 -3.7488836e-16) triclinic box = (0.061111147 0.061111147 0.017240258) to (3.6705112 3.6705112 2.988764) with tilt (3.9607992e-16 -6.1539667e-16 -3.7498206e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18880462 estimated absolute RMS force accuracy = 2.4435325e-05 estimated relative force accuracy = 1.6969394e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 4.3343107e-13 -4.5237511 -6423.6299 -6423.6299 -1979.126 -1.6908178e-10 -6.8831726e-09 -6.8565378e-09 -4.5237511 -6423.6299 -6423.6299 -1979.126 -1.6908178e-10 -6.8831726e-09 -6.8565378e-09 Loop time of 5.91e-07 on 1 procs for 0 steps with 6 atoms 169.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20791 ave 20791 max 20791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20791 Ave neighs/atom = 3465.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061126417263699113491 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061126417263699113491 3.6714284008612425581 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061126417263699113491 3.6714284008612425581 y final 0.061126417263698835936 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061126417263699113491 3.6714284008612425581 y final 0.061126417263698835936 3.6714284008612434462 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061126417263699113491 3.6714284008612425581 y final 0.061126417263698835936 3.6714284008612434462 z final 0.017244565902772526766 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061126417263699113491 3.6714284008612425581 y final 0.061126417263698835936 3.6714284008612434462 z final 0.017244565902772526766 2.9895108105972241219 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061126417263699113491 3.6714284008612425581 y final 0.061126417263698835936 3.6714284008612434462 z final 0.017244565902772526766 2.9895108105972241219 xy final 3.9617889010650156007e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061126417263699113491 3.6714284008612425581 y final 0.061126417263698835936 3.6714284008612434462 z final 0.017244565902772526766 2.9895108105972241219 xy final 3.9617889010650156007e-16 xz final -6.155504403403413499e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061126417263699113491 3.6714284008612425581 y final 0.061126417263698835936 3.6714284008612434462 z final 0.017244565902772526766 2.9895108105972241219 xy final 3.9617889010650156007e-16 xz final -6.155504403403413499e-16 yz final -3.7507576108626930286e-16 remap Changing box ... triclinic box = (0.061126417 0.061111147 0.017240258) to (3.6714284 3.6705112 2.988764) with tilt (3.9607992e-16 -6.1539667e-16 -3.7498206e-16) triclinic box = (0.061126417 0.061126417 0.017240258) to (3.6714284 3.6714284 2.988764) with tilt (3.9607992e-16 -6.1539667e-16 -3.7498206e-16) triclinic box = (0.061126417 0.061126417 0.017244566) to (3.6714284 3.6714284 2.9895108) with tilt (3.9607992e-16 -6.1539667e-16 -3.7498206e-16) triclinic box = (0.061126417 0.061126417 0.017244566) to (3.6714284 3.6714284 2.9895108) with tilt (3.9617889e-16 -6.1539667e-16 -3.7498206e-16) triclinic box = (0.061126417 0.061126417 0.017244566) to (3.6714284 3.6714284 2.9895108) with tilt (3.9617889e-16 -6.1555044e-16 -3.7498206e-16) triclinic box = (0.061126417 0.061126417 0.017244566) to (3.6714284 3.6714284 2.9895108) with tilt (3.9617889e-16 -6.1555044e-16 -3.7507576e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18880214 estimated absolute RMS force accuracy = 2.4429349e-05 estimated relative force accuracy = 1.6965244e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 5.4711791e-13 -4.5237305 -7083.1423 -7083.1423 -2753.2236 -1.203098e-09 -2.4315456e-09 -3.1491858e-09 -4.5237305 -7083.1423 -7083.1423 -2753.2236 -1.203098e-09 -2.4315456e-09 -3.1491858e-09 Loop time of 5.91e-07 on 1 procs for 0 steps with 6 atoms 169.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20791 ave 20791 max 20791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20791 Ave neighs/atom = 3465.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061141687415401255179 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061141687415401255179 3.6723455700845399896 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061141687415401255179 3.6723455700845399896 y final 0.061141687415400977623 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061141687415401255179 3.6723455700845399896 y final 0.061141687415400977623 3.6723455700845408778 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061141687415401255179 3.6723455700845399896 y final 0.061141687415400977623 3.6723455700845408778 z final 0.017248873813315308834 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061141687415401255179 3.6723455700845399896 y final 0.061141687415400977623 3.6723455700845408778 z final 0.017248873813315308834 2.9902576281866810604 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061141687415401255179 3.6723455700845399896 y final 0.061141687415400977623 3.6723455700845408778 z final 0.017248873813315308834 2.9902576281866810604 xy final 3.9627786060115711581e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061141687415401255179 3.6723455700845399896 y final 0.061141687415400977623 3.6723455700845408778 z final 0.017248873813315308834 2.9902576281866810604 xy final 3.9627786060115711581e-16 xz final -6.1570421262121563391e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061141687415401255179 3.6723455700845399896 y final 0.061141687415400977623 3.6723455700845408778 z final 0.017248873813315308834 2.9902576281866810604 xy final 3.9627786060115711581e-16 xz final -6.1570421262121563391e-16 yz final -3.7516945975254107776e-16 remap Changing box ... triclinic box = (0.061141687 0.061126417 0.017244566) to (3.6723456 3.6714284 2.9895108) with tilt (3.9617889e-16 -6.1555044e-16 -3.7507576e-16) triclinic box = (0.061141687 0.061141687 0.017244566) to (3.6723456 3.6723456 2.9895108) with tilt (3.9617889e-16 -6.1555044e-16 -3.7507576e-16) triclinic box = (0.061141687 0.061141687 0.017248874) to (3.6723456 3.6723456 2.9902576) with tilt (3.9617889e-16 -6.1555044e-16 -3.7507576e-16) triclinic box = (0.061141687 0.061141687 0.017248874) to (3.6723456 3.6723456 2.9902576) with tilt (3.9627786e-16 -6.1555044e-16 -3.7507576e-16) triclinic box = (0.061141687 0.061141687 0.017248874) to (3.6723456 3.6723456 2.9902576) with tilt (3.9627786e-16 -6.1570421e-16 -3.7507576e-16) triclinic box = (0.061141687 0.061141687 0.017248874) to (3.6723456 3.6723456 2.9902576) with tilt (3.9627786e-16 -6.1570421e-16 -3.7516946e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18879966 estimated absolute RMS force accuracy = 2.4423377e-05 estimated relative force accuracy = 1.6961097e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 3.9435122e-13 -4.5237149 -7740.8758 -7740.8758 -3525.6808 -2.7704785e-09 -8.7513061e-09 -8.5984012e-09 -4.5237149 -7740.8758 -7740.8758 -3525.6808 -2.7704785e-09 -8.7513061e-09 -8.5984012e-09 Loop time of 5.9e-07 on 1 procs for 0 steps with 6 atoms 169.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.9e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20791 ave 20791 max 20791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20791 Ave neighs/atom = 3465.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061156957567103403806 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061156957567103403806 3.6732627393078378653 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061156957567103403806 3.6732627393078378653 y final 0.06115695756710312625 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061156957567103403806 3.6732627393078378653 y final 0.06115695756710312625 3.6732627393078387534 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061156957567103403806 3.6732627393078378653 y final 0.06115695756710312625 3.6732627393078387534 z final 0.01725318172385809784 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061156957567103403806 3.6732627393078378653 y final 0.06115695756710312625 3.6732627393078387534 z final 0.01725318172385809784 2.9910044457761384429 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061156957567103403806 3.6732627393078378653 y final 0.06115695756710312625 3.6732627393078387534 z final 0.01725318172385809784 2.9910044457761384429 xy final 3.9637683109581281946e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061156957567103403806 3.6732627393078378653 y final 0.06115695756710312625 3.6732627393078387534 z final 0.01725318172385809784 2.9910044457761384429 xy final 3.9637683109581281946e-16 xz final -6.1585798490209011513e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061156957567103403806 3.6732627393078378653 y final 0.06115695756710312625 3.6732627393078387534 z final 0.01725318172385809784 2.9910044457761384429 xy final 3.9637683109581281946e-16 xz final -6.1585798490209011513e-16 yz final -3.7526315841881300056e-16 remap Changing box ... triclinic box = (0.061156958 0.061141687 0.017248874) to (3.6732627 3.6723456 2.9902576) with tilt (3.9627786e-16 -6.1570421e-16 -3.7516946e-16) triclinic box = (0.061156958 0.061156958 0.017248874) to (3.6732627 3.6732627 2.9902576) with tilt (3.9627786e-16 -6.1570421e-16 -3.7516946e-16) triclinic box = (0.061156958 0.061156958 0.017253182) to (3.6732627 3.6732627 2.9910044) with tilt (3.9627786e-16 -6.1570421e-16 -3.7516946e-16) triclinic box = (0.061156958 0.061156958 0.017253182) to (3.6732627 3.6732627 2.9910044) with tilt (3.9637683e-16 -6.1570421e-16 -3.7516946e-16) triclinic box = (0.061156958 0.061156958 0.017253182) to (3.6732627 3.6732627 2.9910044) with tilt (3.9637683e-16 -6.1585798e-16 -3.7516946e-16) triclinic box = (0.061156958 0.061156958 0.017253182) to (3.6732627 3.6732627 2.9910044) with tilt (3.9637683e-16 -6.1585798e-16 -3.7526316e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18879718 estimated absolute RMS force accuracy = 2.4417411e-05 estimated relative force accuracy = 1.6956953e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 5.9863225e-13 -4.5236999 -8396.6493 -8396.6493 -4295.6056 8.6053078e-10 -8.3087827e-09 -6.4151358e-09 -4.5236999 -8396.6493 -8396.6493 -4295.6056 8.6053078e-10 -8.3087827e-09 -6.4151358e-09 Loop time of 6.11e-07 on 1 procs for 0 steps with 6 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20791 ave 20791 max 20791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20791 Ave neighs/atom = 3465.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061172227718805559371 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061172227718805559371 3.674179908531136185 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061172227718805559371 3.674179908531136185 y final 0.061172227718805281815 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061172227718805559371 3.674179908531136185 y final 0.061172227718805281815 3.6741799085311370732 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061172227718805559371 3.674179908531136185 y final 0.061172227718805281815 3.6741799085311370732 z final 0.017257489634400883377 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061172227718805559371 3.674179908531136185 y final 0.061172227718805281815 3.6741799085311370732 z final 0.017257489634400883377 2.9917512633655958254 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061172227718805559371 3.674179908531136185 y final 0.061172227718805281815 3.6741799085311370732 z final 0.017257489634400883377 2.9917512633655958254 xy final 3.964758015904684738e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061172227718805559371 3.674179908531136185 y final 0.061172227718805281815 3.6741799085311370732 z final 0.017257489634400883377 2.9917512633655958254 xy final 3.964758015904684738e-16 xz final -6.1601175718296459635e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061172227718805559371 3.674179908531136185 y final 0.061172227718805281815 3.6741799085311370732 z final 0.017257489634400883377 2.9917512633655958254 xy final 3.964758015904684738e-16 xz final -6.1601175718296459635e-16 yz final -3.7535685708508487407e-16 remap Changing box ... triclinic box = (0.061172228 0.061156958 0.017253182) to (3.6741799 3.6732627 2.9910044) with tilt (3.9637683e-16 -6.1585798e-16 -3.7526316e-16) triclinic box = (0.061172228 0.061172228 0.017253182) to (3.6741799 3.6741799 2.9910044) with tilt (3.9637683e-16 -6.1585798e-16 -3.7526316e-16) triclinic box = (0.061172228 0.061172228 0.01725749) to (3.6741799 3.6741799 2.9917513) with tilt (3.9637683e-16 -6.1585798e-16 -3.7526316e-16) triclinic box = (0.061172228 0.061172228 0.01725749) to (3.6741799 3.6741799 2.9917513) with tilt (3.964758e-16 -6.1585798e-16 -3.7526316e-16) triclinic box = (0.061172228 0.061172228 0.01725749) to (3.6741799 3.6741799 2.9917513) with tilt (3.964758e-16 -6.1601176e-16 -3.7526316e-16) triclinic box = (0.061172228 0.061172228 0.01725749) to (3.6741799 3.6741799 2.9917513) with tilt (3.964758e-16 -6.1601176e-16 -3.7535686e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1887947 estimated absolute RMS force accuracy = 2.4411448e-05 estimated relative force accuracy = 1.6952813e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 4.4231285e-13 -4.5236705 -9048.5049 -9048.5049 -5061.4695 1.5244226e-09 5.3341968e-09 5.1343004e-09 -4.5236705 -9048.5049 -9048.5049 -5061.4695 1.5244226e-09 5.3341968e-09 5.1343004e-09 Loop time of 5.81e-07 on 1 procs for 0 steps with 6 atoms 172.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20791 ave 20791 max 20791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20791 Ave neighs/atom = 3465.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061187497870507701059 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061187497870507701059 3.6750970777544336165 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061187497870507701059 3.6750970777544336165 y final 0.061187497870507423503 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061187497870507701059 3.6750970777544336165 y final 0.061187497870507423503 3.6750970777544345047 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061187497870507701059 3.6750970777544336165 y final 0.061187497870507423503 3.6750970777544345047 z final 0.017261797544943668914 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061187497870507701059 3.6750970777544336165 y final 0.061187497870507423503 3.6750970777544345047 z final 0.017261797544943668914 2.9924980809550527638 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061187497870507701059 3.6750970777544336165 y final 0.061187497870507423503 3.6750970777544345047 z final 0.017261797544943668914 2.9924980809550527638 xy final 3.9657477208512402954e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061187497870507701059 3.6750970777544336165 y final 0.061187497870507423503 3.6750970777544345047 z final 0.017261797544943668914 2.9924980809550527638 xy final 3.9657477208512402954e-16 xz final -6.1616552946383897896e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061187497870507701059 3.6750970777544336165 y final 0.061187497870507423503 3.6750970777544345047 z final 0.017261797544943668914 2.9924980809550527638 xy final 3.9657477208512402954e-16 xz final -6.1616552946383897896e-16 yz final -3.7545055575135669826e-16 remap Changing box ... triclinic box = (0.061187498 0.061172228 0.01725749) to (3.6750971 3.6741799 2.9917513) with tilt (3.964758e-16 -6.1601176e-16 -3.7535686e-16) triclinic box = (0.061187498 0.061187498 0.01725749) to (3.6750971 3.6750971 2.9917513) with tilt (3.964758e-16 -6.1601176e-16 -3.7535686e-16) triclinic box = (0.061187498 0.061187498 0.017261798) to (3.6750971 3.6750971 2.9924981) with tilt (3.964758e-16 -6.1601176e-16 -3.7535686e-16) triclinic box = (0.061187498 0.061187498 0.017261798) to (3.6750971 3.6750971 2.9924981) with tilt (3.9657477e-16 -6.1601176e-16 -3.7535686e-16) triclinic box = (0.061187498 0.061187498 0.017261798) to (3.6750971 3.6750971 2.9924981) with tilt (3.9657477e-16 -6.1616553e-16 -3.7535686e-16) triclinic box = (0.061187498 0.061187498 0.017261798) to (3.6750971 3.6750971 2.9924981) with tilt (3.9657477e-16 -6.1616553e-16 -3.7545056e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18879222 estimated absolute RMS force accuracy = 2.440549e-05 estimated relative force accuracy = 1.6948675e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 2.6645353e-13 -4.5236468 -9699.3504 -9699.3504 -5824.94 3.5023188e-10 4.8705895e-09 2.9447686e-09 -4.5236468 -9699.3504 -9699.3504 -5824.94 3.5023188e-10 4.8705895e-09 2.9447686e-09 Loop time of 6.32e-07 on 1 procs for 0 steps with 6 atoms 316.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.32e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20791 ave 20791 max 20791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20791 Ave neighs/atom = 3465.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061202768022209849685 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061202768022209849685 3.6760142469777314922 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061202768022209849685 3.6760142469777314922 y final 0.06120276802220957213 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061202768022209849685 3.6760142469777314922 y final 0.06120276802220957213 3.6760142469777323804 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061202768022209849685 3.6760142469777314922 y final 0.06120276802220957213 3.6760142469777323804 z final 0.017266105455486454451 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061202768022209849685 3.6760142469777314922 y final 0.06120276802220957213 3.6760142469777323804 z final 0.017266105455486454451 2.9932448985445101464 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061202768022209849685 3.6760142469777314922 y final 0.06120276802220957213 3.6760142469777323804 z final 0.017266105455486454451 2.9932448985445101464 xy final 3.9667374257977973319e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061202768022209849685 3.6760142469777314922 y final 0.06120276802220957213 3.6760142469777323804 z final 0.017266105455486454451 2.9932448985445101464 xy final 3.9667374257977973319e-16 xz final -6.1631930174471346019e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061202768022209849685 3.6760142469777314922 y final 0.06120276802220957213 3.6760142469777323804 z final 0.017266105455486454451 2.9932448985445101464 xy final 3.9667374257977973319e-16 xz final -6.1631930174471346019e-16 yz final -3.7554425441762857177e-16 remap Changing box ... triclinic box = (0.061202768 0.061187498 0.017261798) to (3.6760142 3.6750971 2.9924981) with tilt (3.9657477e-16 -6.1616553e-16 -3.7545056e-16) triclinic box = (0.061202768 0.061202768 0.017261798) to (3.6760142 3.6760142 2.9924981) with tilt (3.9657477e-16 -6.1616553e-16 -3.7545056e-16) triclinic box = (0.061202768 0.061202768 0.017266105) to (3.6760142 3.6760142 2.9932449) with tilt (3.9657477e-16 -6.1616553e-16 -3.7545056e-16) triclinic box = (0.061202768 0.061202768 0.017266105) to (3.6760142 3.6760142 2.9932449) with tilt (3.9667374e-16 -6.1616553e-16 -3.7545056e-16) triclinic box = (0.061202768 0.061202768 0.017266105) to (3.6760142 3.6760142 2.9932449) with tilt (3.9667374e-16 -6.163193e-16 -3.7545056e-16) triclinic box = (0.061202768 0.061202768 0.017266105) to (3.6760142 3.6760142 2.9932449) with tilt (3.9667374e-16 -6.163193e-16 -3.7554425e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18878974 estimated absolute RMS force accuracy = 2.4399537e-05 estimated relative force accuracy = 1.6944541e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 2.6112446e-13 -4.523622 -10347.139 -10347.139 -6587.3187 1.2180979e-09 -4.2575868e-09 -3.0958246e-09 -4.523622 -10347.139 -10347.139 -6587.3187 1.2180979e-09 -4.2575868e-09 -3.0958246e-09 Loop time of 5.81e-07 on 1 procs for 0 steps with 6 atoms 172.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20791 ave 20791 max 20791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20791 Ave neighs/atom = 3465.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061218038173912005251 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061218038173912005251 3.6769314162010298119 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061218038173912005251 3.6769314162010298119 y final 0.061218038173911727695 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061218038173912005251 3.6769314162010298119 y final 0.061218038173911727695 3.6769314162010307001 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061218038173912005251 3.6769314162010298119 y final 0.061218038173911727695 3.6769314162010307001 z final 0.017270413366029243457 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061218038173912005251 3.6769314162010298119 y final 0.061218038173911727695 3.6769314162010307001 z final 0.017270413366029243457 2.9939917161339675289 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061218038173912005251 3.6769314162010298119 y final 0.061218038173911727695 3.6769314162010307001 z final 0.017270413366029243457 2.9939917161339675289 xy final 3.9677271307443538753e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061218038173912005251 3.6769314162010298119 y final 0.061218038173911727695 3.6769314162010307001 z final 0.017270413366029243457 2.9939917161339675289 xy final 3.9677271307443538753e-16 xz final -6.1647307402558794141e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061218038173912005251 3.6769314162010298119 y final 0.061218038173911727695 3.6769314162010307001 z final 0.017270413366029243457 2.9939917161339675289 xy final 3.9677271307443538753e-16 xz final -6.1647307402558794141e-16 yz final -3.7563795308390049457e-16 remap Changing box ... triclinic box = (0.061218038 0.061202768 0.017266105) to (3.6769314 3.6760142 2.9932449) with tilt (3.9667374e-16 -6.163193e-16 -3.7554425e-16) triclinic box = (0.061218038 0.061218038 0.017266105) to (3.6769314 3.6769314 2.9932449) with tilt (3.9667374e-16 -6.163193e-16 -3.7554425e-16) triclinic box = (0.061218038 0.061218038 0.017270413) to (3.6769314 3.6769314 2.9939917) with tilt (3.9667374e-16 -6.163193e-16 -3.7554425e-16) triclinic box = (0.061218038 0.061218038 0.017270413) to (3.6769314 3.6769314 2.9939917) with tilt (3.9677271e-16 -6.163193e-16 -3.7554425e-16) triclinic box = (0.061218038 0.061218038 0.017270413) to (3.6769314 3.6769314 2.9939917) with tilt (3.9677271e-16 -6.1647307e-16 -3.7554425e-16) triclinic box = (0.061218038 0.061218038 0.017270413) to (3.6769314 3.6769314 2.9939917) with tilt (3.9677271e-16 -6.1647307e-16 -3.7563795e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18878727 estimated absolute RMS force accuracy = 2.4393588e-05 estimated relative force accuracy = 1.6940409e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 6.0218497e-13 -4.5235918 -10992.515 -10992.515 -7345.0418 1.5270106e-09 -1.9130755e-09 -1.3695928e-09 -4.5235918 -10992.515 -10992.515 -7345.0418 1.5270106e-09 -1.9130755e-09 -1.3695928e-09 Loop time of 6.22e-07 on 1 procs for 0 steps with 6 atoms 160.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.22e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20791 ave 20791 max 20791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20791 Ave neighs/atom = 3465.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061233308325614146939 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061233308325614146939 3.6778485854243272435 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061233308325614146939 3.6778485854243272435 y final 0.061233308325613869383 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061233308325614146939 3.6778485854243272435 y final 0.061233308325613869383 3.6778485854243281317 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061233308325614146939 3.6778485854243272435 y final 0.061233308325613869383 3.6778485854243281317 z final 0.017274721276572025525 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061233308325614146939 3.6778485854243272435 y final 0.061233308325613869383 3.6778485854243281317 z final 0.017274721276572025525 2.9947385337234244673 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061233308325614146939 3.6778485854243272435 y final 0.061233308325613869383 3.6778485854243281317 z final 0.017274721276572025525 2.9947385337234244673 xy final 3.9687168356909094327e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061233308325614146939 3.6778485854243272435 y final 0.061233308325613869383 3.6778485854243281317 z final 0.017274721276572025525 2.9947385337234244673 xy final 3.9687168356909094327e-16 xz final -6.1662684630646222541e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061233308325614146939 3.6778485854243272435 y final 0.061233308325613869383 3.6778485854243281317 z final 0.017274721276572025525 2.9947385337234244673 xy final 3.9687168356909094327e-16 xz final -6.1662684630646222541e-16 yz final -3.7573165175017231877e-16 remap Changing box ... triclinic box = (0.061233308 0.061218038 0.017270413) to (3.6778486 3.6769314 2.9939917) with tilt (3.9677271e-16 -6.1647307e-16 -3.7563795e-16) triclinic box = (0.061233308 0.061233308 0.017270413) to (3.6778486 3.6778486 2.9939917) with tilt (3.9677271e-16 -6.1647307e-16 -3.7563795e-16) triclinic box = (0.061233308 0.061233308 0.017274721) to (3.6778486 3.6778486 2.9947385) with tilt (3.9677271e-16 -6.1647307e-16 -3.7563795e-16) triclinic box = (0.061233308 0.061233308 0.017274721) to (3.6778486 3.6778486 2.9947385) with tilt (3.9687168e-16 -6.1647307e-16 -3.7563795e-16) triclinic box = (0.061233308 0.061233308 0.017274721) to (3.6778486 3.6778486 2.9947385) with tilt (3.9687168e-16 -6.1662685e-16 -3.7563795e-16) triclinic box = (0.061233308 0.061233308 0.017274721) to (3.6778486 3.6778486 2.9947385) with tilt (3.9687168e-16 -6.1662685e-16 -3.7573165e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18878479 estimated absolute RMS force accuracy = 2.4387644e-05 estimated relative force accuracy = 1.6936281e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 6.2172489e-13 -4.5235594 -11636.444 -11636.444 -8100.091 -5.1150842e-10 8.9260661e-10 -1.8689668e-10 -4.5235594 -11636.444 -11636.444 -8100.091 -5.1150842e-10 8.9260661e-10 -1.8689668e-10 Loop time of 5.61e-07 on 1 procs for 0 steps with 6 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20791 ave 20791 max 20791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20791 Ave neighs/atom = 3465.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061248578477316302504 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061248578477316302504 3.6787657546476251191 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061248578477316302504 3.6787657546476251191 y final 0.061248578477316018009 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061248578477316302504 3.6787657546476251191 y final 0.061248578477316018009 3.6787657546476260073 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061248578477316302504 3.6787657546476251191 y final 0.061248578477316018009 3.6787657546476260073 z final 0.017279029187114814531 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061248578477316302504 3.6787657546476251191 y final 0.061248578477316018009 3.6787657546476260073 z final 0.017279029187114814531 2.9954853513128818499 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061248578477316302504 3.6787657546476251191 y final 0.061248578477316018009 3.6787657546476260073 z final 0.017279029187114814531 2.9954853513128818499 xy final 3.9697065406374664692e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061248578477316302504 3.6787657546476251191 y final 0.061248578477316018009 3.6787657546476260073 z final 0.017279029187114814531 2.9954853513128818499 xy final 3.9697065406374664692e-16 xz final -6.1678061858733670663e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061248578477316302504 3.6787657546476251191 y final 0.061248578477316018009 3.6787657546476260073 z final 0.017279029187114814531 2.9954853513128818499 xy final 3.9697065406374664692e-16 xz final -6.1678061858733670663e-16 yz final -3.7582535041644419228e-16 remap Changing box ... triclinic box = (0.061248578 0.061233308 0.017274721) to (3.6787658 3.6778486 2.9947385) with tilt (3.9687168e-16 -6.1662685e-16 -3.7573165e-16) triclinic box = (0.061248578 0.061248578 0.017274721) to (3.6787658 3.6787658 2.9947385) with tilt (3.9687168e-16 -6.1662685e-16 -3.7573165e-16) triclinic box = (0.061248578 0.061248578 0.017279029) to (3.6787658 3.6787658 2.9954854) with tilt (3.9687168e-16 -6.1662685e-16 -3.7573165e-16) triclinic box = (0.061248578 0.061248578 0.017279029) to (3.6787658 3.6787658 2.9954854) with tilt (3.9697065e-16 -6.1662685e-16 -3.7573165e-16) triclinic box = (0.061248578 0.061248578 0.017279029) to (3.6787658 3.6787658 2.9954854) with tilt (3.9697065e-16 -6.1678062e-16 -3.7573165e-16) triclinic box = (0.061248578 0.061248578 0.017279029) to (3.6787658 3.6787658 2.9954854) with tilt (3.9697065e-16 -6.1678062e-16 -3.7582535e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18878231 estimated absolute RMS force accuracy = 2.4381704e-05 estimated relative force accuracy = 1.6932156e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 6.625811e-13 -4.5235236 -12276.272 -12276.272 -8853.5862 2.4613036e-09 1.1452497e-09 2.4377756e-09 -4.5235236 -12276.272 -12276.272 -8853.5862 2.4613036e-09 1.1452497e-09 2.4377756e-09 Loop time of 6.02e-07 on 1 procs for 0 steps with 6 atoms 166.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.02e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20743 ave 20743 max 20743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20743 Ave neighs/atom = 3457.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061263848629018437253 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061263848629018437253 3.6796829238709225507 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061263848629018437253 3.6796829238709225507 y final 0.061263848629018159697 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061263848629018437253 3.6796829238709225507 y final 0.061263848629018159697 3.6796829238709234389 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061263848629018437253 3.6796829238709225507 y final 0.061263848629018159697 3.6796829238709234389 z final 0.017283337097657596598 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061263848629018437253 3.6796829238709225507 y final 0.061263848629018159697 3.6796829238709234389 z final 0.017283337097657596598 2.9962321689023387883 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061263848629018437253 3.6796829238709225507 y final 0.061263848629018159697 3.6796829238709234389 z final 0.017283337097657596598 2.9962321689023387883 xy final 3.9706962455840220265e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061263848629018437253 3.6796829238709225507 y final 0.061263848629018159697 3.6796829238709234389 z final 0.017283337097657596598 2.9962321689023387883 xy final 3.9706962455840220265e-16 xz final -6.1693439086821108925e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061263848629018437253 3.6796829238709225507 y final 0.061263848629018159697 3.6796829238709234389 z final 0.017283337097657596598 2.9962321689023387883 xy final 3.9706962455840220265e-16 xz final -6.1693439086821108925e-16 yz final -3.7591904908271601648e-16 remap Changing box ... triclinic box = (0.061263849 0.061248578 0.017279029) to (3.6796829 3.6787658 2.9954854) with tilt (3.9697065e-16 -6.1678062e-16 -3.7582535e-16) triclinic box = (0.061263849 0.061263849 0.017279029) to (3.6796829 3.6796829 2.9954854) with tilt (3.9697065e-16 -6.1678062e-16 -3.7582535e-16) triclinic box = (0.061263849 0.061263849 0.017283337) to (3.6796829 3.6796829 2.9962322) with tilt (3.9697065e-16 -6.1678062e-16 -3.7582535e-16) triclinic box = (0.061263849 0.061263849 0.017283337) to (3.6796829 3.6796829 2.9962322) with tilt (3.9706962e-16 -6.1678062e-16 -3.7582535e-16) triclinic box = (0.061263849 0.061263849 0.017283337) to (3.6796829 3.6796829 2.9962322) with tilt (3.9706962e-16 -6.1693439e-16 -3.7582535e-16) triclinic box = (0.061263849 0.061263849 0.017283337) to (3.6796829 3.6796829 2.9962322) with tilt (3.9706962e-16 -6.1693439e-16 -3.7591905e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18877984 estimated absolute RMS force accuracy = 2.4375769e-05 estimated relative force accuracy = 1.6928034e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 4.0856207e-13 -4.5234968 -12916.182 -12916.182 -9604.5815 -4.6277022e-10 -2.501631e-09 -1.641828e-10 -4.5234968 -12916.182 -12916.182 -9604.5815 -4.6277022e-10 -2.501631e-09 -1.641828e-10 Loop time of 6.11e-07 on 1 procs for 0 steps with 6 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20743 ave 20743 max 20743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20743 Ave neighs/atom = 3457.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061279118780720592818 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061279118780720592818 3.6806000930942208704 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061279118780720592818 3.6806000930942208704 y final 0.061279118780720315263 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061279118780720592818 3.6806000930942208704 y final 0.061279118780720315263 3.6806000930942217586 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061279118780720592818 3.6806000930942208704 y final 0.061279118780720315263 3.6806000930942217586 z final 0.017287645008200385605 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061279118780720592818 3.6806000930942208704 y final 0.061279118780720315263 3.6806000930942217586 z final 0.017287645008200385605 2.9969789864917961708 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061279118780720592818 3.6806000930942208704 y final 0.061279118780720315263 3.6806000930942217586 z final 0.017287645008200385605 2.9969789864917961708 xy final 3.97168595053057857e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061279118780720592818 3.6806000930942208704 y final 0.061279118780720315263 3.6806000930942217586 z final 0.017287645008200385605 2.9969789864917961708 xy final 3.97168595053057857e-16 xz final -6.1708816314908557047e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061279118780720592818 3.6806000930942208704 y final 0.061279118780720315263 3.6806000930942217586 z final 0.017287645008200385605 2.9969789864917961708 xy final 3.97168595053057857e-16 xz final -6.1708816314908557047e-16 yz final -3.7601274774898788998e-16 remap Changing box ... triclinic box = (0.061279119 0.061263849 0.017283337) to (3.6806001 3.6796829 2.9962322) with tilt (3.9706962e-16 -6.1693439e-16 -3.7591905e-16) triclinic box = (0.061279119 0.061279119 0.017283337) to (3.6806001 3.6806001 2.9962322) with tilt (3.9706962e-16 -6.1693439e-16 -3.7591905e-16) triclinic box = (0.061279119 0.061279119 0.017287645) to (3.6806001 3.6806001 2.996979) with tilt (3.9706962e-16 -6.1693439e-16 -3.7591905e-16) triclinic box = (0.061279119 0.061279119 0.017287645) to (3.6806001 3.6806001 2.996979) with tilt (3.971686e-16 -6.1693439e-16 -3.7591905e-16) triclinic box = (0.061279119 0.061279119 0.017287645) to (3.6806001 3.6806001 2.996979) with tilt (3.971686e-16 -6.1708816e-16 -3.7591905e-16) triclinic box = (0.061279119 0.061279119 0.017287645) to (3.6806001 3.6806001 2.996979) with tilt (3.971686e-16 -6.1708816e-16 -3.7601275e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18877736 estimated absolute RMS force accuracy = 2.4369838e-05 estimated relative force accuracy = 1.6923916e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 5.0093263e-13 -4.5234546 -13552.844 -13552.844 -10351.793 -5.7859623e-10 -2.6827027e-09 -3.2518114e-09 -4.5234546 -13552.844 -13552.844 -10351.793 -5.7859623e-10 -2.6827027e-09 -3.2518114e-09 Loop time of 5.51e-07 on 1 procs for 0 steps with 6 atoms 181.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20743 ave 20743 max 20743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20743 Ave neighs/atom = 3457.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061294388932422748384 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061294388932422748384 3.6815172623175187461 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061294388932422748384 3.6815172623175187461 y final 0.061294388932422463889 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061294388932422748384 3.6815172623175187461 y final 0.061294388932422463889 3.6815172623175196343 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061294388932422748384 3.6815172623175187461 y final 0.061294388932422463889 3.6815172623175196343 z final 0.017291952918743171141 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061294388932422748384 3.6815172623175187461 y final 0.061294388932422463889 3.6815172623175196343 z final 0.017291952918743171141 2.9977258040812535533 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061294388932422748384 3.6815172623175187461 y final 0.061294388932422463889 3.6815172623175196343 z final 0.017291952918743171141 2.9977258040812535533 xy final 3.9726756554771356065e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061294388932422748384 3.6815172623175187461 y final 0.061294388932422463889 3.6815172623175196343 z final 0.017291952918743171141 2.9977258040812535533 xy final 3.9726756554771356065e-16 xz final -6.1724193542996005169e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061294388932422748384 3.6815172623175187461 y final 0.061294388932422463889 3.6815172623175196343 z final 0.017291952918743171141 2.9977258040812535533 xy final 3.9726756554771356065e-16 xz final -6.1724193542996005169e-16 yz final -3.7610644641525981279e-16 remap Changing box ... triclinic box = (0.061294389 0.061279119 0.017287645) to (3.6815173 3.6806001 2.996979) with tilt (3.971686e-16 -6.1708816e-16 -3.7601275e-16) triclinic box = (0.061294389 0.061294389 0.017287645) to (3.6815173 3.6815173 2.996979) with tilt (3.971686e-16 -6.1708816e-16 -3.7601275e-16) triclinic box = (0.061294389 0.061294389 0.017291953) to (3.6815173 3.6815173 2.9977258) with tilt (3.971686e-16 -6.1708816e-16 -3.7601275e-16) triclinic box = (0.061294389 0.061294389 0.017291953) to (3.6815173 3.6815173 2.9977258) with tilt (3.9726757e-16 -6.1708816e-16 -3.7601275e-16) triclinic box = (0.061294389 0.061294389 0.017291953) to (3.6815173 3.6815173 2.9977258) with tilt (3.9726757e-16 -6.1724194e-16 -3.7601275e-16) triclinic box = (0.061294389 0.061294389 0.017291953) to (3.6815173 3.6815173 2.9977258) with tilt (3.9726757e-16 -6.1724194e-16 -3.7610645e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18877489 estimated absolute RMS force accuracy = 2.4363911e-05 estimated relative force accuracy = 1.69198e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 5.3645977e-13 -4.5234133 -14185.854 -14185.854 -11096.433 4.8906876e-10 6.2429473e-09 6.1752981e-09 -4.5234133 -14185.854 -14185.854 -11096.433 4.8906876e-10 6.2429473e-09 6.1752981e-09 Loop time of 5.51e-07 on 1 procs for 0 steps with 6 atoms 363.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20647 ave 20647 max 20647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20647 Ave neighs/atom = 3441.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061309659084124883133 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061309659084124883133 3.6824344315408161776 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061309659084124883133 3.6824344315408161776 y final 0.061309659084124605577 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061309659084124883133 3.6824344315408161776 y final 0.061309659084124605577 3.6824344315408170658 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061309659084124883133 3.6824344315408161776 y final 0.061309659084124605577 3.6824344315408170658 z final 0.017296260829285956678 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061309659084124883133 3.6824344315408161776 y final 0.061309659084124605577 3.6824344315408170658 z final 0.017296260829285956678 2.9984726216707104918 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061309659084124883133 3.6824344315408161776 y final 0.061309659084124605577 3.6824344315408170658 z final 0.017296260829285956678 2.9984726216707104918 xy final 3.9736653604236911638e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061309659084124883133 3.6824344315408161776 y final 0.061309659084124605577 3.6824344315408170658 z final 0.017296260829285956678 2.9984726216707104918 xy final 3.9736653604236911638e-16 xz final -6.173957077108344343e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061309659084124883133 3.6824344315408161776 y final 0.061309659084124605577 3.6824344315408170658 z final 0.017296260829285956678 2.9984726216707104918 xy final 3.9736653604236911638e-16 xz final -6.173957077108344343e-16 yz final -3.7620014508153158768e-16 remap Changing box ... triclinic box = (0.061309659 0.061294389 0.017291953) to (3.6824344 3.6815173 2.9977258) with tilt (3.9726757e-16 -6.1724194e-16 -3.7610645e-16) triclinic box = (0.061309659 0.061309659 0.017291953) to (3.6824344 3.6824344 2.9977258) with tilt (3.9726757e-16 -6.1724194e-16 -3.7610645e-16) triclinic box = (0.061309659 0.061309659 0.017296261) to (3.6824344 3.6824344 2.9984726) with tilt (3.9726757e-16 -6.1724194e-16 -3.7610645e-16) triclinic box = (0.061309659 0.061309659 0.017296261) to (3.6824344 3.6824344 2.9984726) with tilt (3.9736654e-16 -6.1724194e-16 -3.7610645e-16) triclinic box = (0.061309659 0.061309659 0.017296261) to (3.6824344 3.6824344 2.9984726) with tilt (3.9736654e-16 -6.1739571e-16 -3.7610645e-16) triclinic box = (0.061309659 0.061309659 0.017296261) to (3.6824344 3.6824344 2.9984726) with tilt (3.9736654e-16 -6.1739571e-16 -3.7620015e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18877241 estimated absolute RMS force accuracy = 2.4357989e-05 estimated relative force accuracy = 1.6915687e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 5.4001248e-13 -4.523375 -14819.112 -14819.112 -11839.82 1.2825817e-09 1.2877897e-09 3.1298311e-09 -4.523375 -14819.112 -14819.112 -11839.82 1.2825817e-09 1.2877897e-09 3.1298311e-09 Loop time of 6.42e-07 on 1 procs for 0 steps with 6 atoms 155.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.42e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20647 ave 20647 max 20647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20647 Ave neighs/atom = 3441.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061324929235827038698 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061324929235827038698 3.6833516007641144974 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061324929235827038698 3.6833516007641144974 y final 0.061324929235826761142 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061324929235827038698 3.6833516007641144974 y final 0.061324929235826761142 3.6833516007641153855 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061324929235827038698 3.6833516007641144974 y final 0.061324929235826761142 3.6833516007641153855 z final 0.017300568739828742215 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061324929235827038698 3.6833516007641144974 y final 0.061324929235826761142 3.6833516007641153855 z final 0.017300568739828742215 2.9992194392601678743 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061324929235827038698 3.6833516007641144974 y final 0.061324929235826761142 3.6833516007641153855 z final 0.017300568739828742215 2.9992194392601678743 xy final 3.9746550653702477073e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061324929235827038698 3.6833516007641144974 y final 0.061324929235826761142 3.6833516007641153855 z final 0.017300568739828742215 2.9992194392601678743 xy final 3.9746550653702477073e-16 xz final -6.1754947999170891552e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061324929235827038698 3.6833516007641144974 y final 0.061324929235826761142 3.6833516007641153855 z final 0.017300568739828742215 2.9992194392601678743 xy final 3.9746550653702477073e-16 xz final -6.1754947999170891552e-16 yz final -3.7629384374780351049e-16 remap Changing box ... triclinic box = (0.061324929 0.061309659 0.017296261) to (3.6833516 3.6824344 2.9984726) with tilt (3.9736654e-16 -6.1739571e-16 -3.7620015e-16) triclinic box = (0.061324929 0.061324929 0.017296261) to (3.6833516 3.6833516 2.9984726) with tilt (3.9736654e-16 -6.1739571e-16 -3.7620015e-16) triclinic box = (0.061324929 0.061324929 0.017300569) to (3.6833516 3.6833516 2.9992194) with tilt (3.9736654e-16 -6.1739571e-16 -3.7620015e-16) triclinic box = (0.061324929 0.061324929 0.017300569) to (3.6833516 3.6833516 2.9992194) with tilt (3.9746551e-16 -6.1739571e-16 -3.7620015e-16) triclinic box = (0.061324929 0.061324929 0.017300569) to (3.6833516 3.6833516 2.9992194) with tilt (3.9746551e-16 -6.1754948e-16 -3.7620015e-16) triclinic box = (0.061324929 0.061324929 0.017300569) to (3.6833516 3.6833516 2.9992194) with tilt (3.9746551e-16 -6.1754948e-16 -3.7629384e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18876994 estimated absolute RMS force accuracy = 2.4352072e-05 estimated relative force accuracy = 1.6911578e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 3.499423e-13 -4.5233334 -15448.035 -15448.035 -12581.524 5.3836289e-10 -3.4784471e-11 7.8589913e-10 -4.5233334 -15448.035 -15448.035 -12581.524 5.3836289e-10 -3.4784471e-11 7.8589913e-10 Loop time of 5.91e-07 on 1 procs for 0 steps with 6 atoms 338.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20551 ave 20551 max 20551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20551 Ave neighs/atom = 3425.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061340199387529194264 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061340199387529194264 3.684268769987412373 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061340199387529194264 3.684268769987412373 y final 0.061340199387528909769 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061340199387529194264 3.684268769987412373 y final 0.061340199387528909769 3.6842687699874132612 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061340199387529194264 3.684268769987412373 y final 0.061340199387528909769 3.6842687699874132612 z final 0.017304876650371531221 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061340199387529194264 3.684268769987412373 y final 0.061340199387528909769 3.6842687699874132612 z final 0.017304876650371531221 2.9999662568496252568 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061340199387529194264 3.684268769987412373 y final 0.061340199387528909769 3.6842687699874132612 z final 0.017304876650371531221 2.9999662568496252568 xy final 3.9756447703168047438e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061340199387529194264 3.684268769987412373 y final 0.061340199387528909769 3.6842687699874132612 z final 0.017304876650371531221 2.9999662568496252568 xy final 3.9756447703168047438e-16 xz final -6.1770325227258339674e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061340199387529194264 3.684268769987412373 y final 0.061340199387528909769 3.6842687699874132612 z final 0.017304876650371531221 2.9999662568496252568 xy final 3.9756447703168047438e-16 xz final -6.1770325227258339674e-16 yz final -3.7638754241407538399e-16 remap Changing box ... triclinic box = (0.061340199 0.061324929 0.017300569) to (3.6842688 3.6833516 2.9992194) with tilt (3.9746551e-16 -6.1754948e-16 -3.7629384e-16) triclinic box = (0.061340199 0.061340199 0.017300569) to (3.6842688 3.6842688 2.9992194) with tilt (3.9746551e-16 -6.1754948e-16 -3.7629384e-16) triclinic box = (0.061340199 0.061340199 0.017304877) to (3.6842688 3.6842688 2.9999663) with tilt (3.9746551e-16 -6.1754948e-16 -3.7629384e-16) triclinic box = (0.061340199 0.061340199 0.017304877) to (3.6842688 3.6842688 2.9999663) with tilt (3.9756448e-16 -6.1754948e-16 -3.7629384e-16) triclinic box = (0.061340199 0.061340199 0.017304877) to (3.6842688 3.6842688 2.9999663) with tilt (3.9756448e-16 -6.1770325e-16 -3.7629384e-16) triclinic box = (0.061340199 0.061340199 0.017304877) to (3.6842688 3.6842688 2.9999663) with tilt (3.9756448e-16 -6.1770325e-16 -3.7638754e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18876747 estimated absolute RMS force accuracy = 2.4346158e-05 estimated relative force accuracy = 1.6907471e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 6.3771211e-13 -4.5232851 -16075.425 -16075.425 -13316.368 -1.9805796e-10 -3.9463865e-09 -4.1846275e-09 -4.5232851 -16075.425 -16075.425 -13316.368 -1.9805796e-10 -3.9463865e-09 -4.1846275e-09 Loop time of 6.01e-07 on 1 procs for 0 steps with 6 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20551 ave 20551 max 20551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20551 Ave neighs/atom = 3425.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061355469539231329013 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061355469539231329013 3.6851859392107098046 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061355469539231329013 3.6851859392107098046 y final 0.061355469539231051457 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061355469539231329013 3.6851859392107098046 y final 0.061355469539231051457 3.6851859392107106927 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061355469539231329013 3.6851859392107098046 y final 0.061355469539231051457 3.6851859392107106927 z final 0.017309184560914313289 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061355469539231329013 3.6851859392107098046 y final 0.061355469539231051457 3.6851859392107106927 z final 0.017309184560914313289 3.0007130744390821953 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061355469539231329013 3.6851859392107098046 y final 0.061355469539231051457 3.6851859392107106927 z final 0.017309184560914313289 3.0007130744390821953 xy final 3.9766344752633603011e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061355469539231329013 3.6851859392107098046 y final 0.061355469539231051457 3.6851859392107106927 z final 0.017309184560914313289 3.0007130744390821953 xy final 3.9766344752633603011e-16 xz final -6.1785702455345768075e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061355469539231329013 3.6851859392107098046 y final 0.061355469539231051457 3.6851859392107106927 z final 0.017309184560914313289 3.0007130744390821953 xy final 3.9766344752633603011e-16 xz final -6.1785702455345768075e-16 yz final -3.7648124108034720819e-16 remap Changing box ... triclinic box = (0.06135547 0.061340199 0.017304877) to (3.6851859 3.6842688 2.9999663) with tilt (3.9756448e-16 -6.1770325e-16 -3.7638754e-16) triclinic box = (0.06135547 0.06135547 0.017304877) to (3.6851859 3.6851859 2.9999663) with tilt (3.9756448e-16 -6.1770325e-16 -3.7638754e-16) triclinic box = (0.06135547 0.06135547 0.017309185) to (3.6851859 3.6851859 3.0007131) with tilt (3.9756448e-16 -6.1770325e-16 -3.7638754e-16) triclinic box = (0.06135547 0.06135547 0.017309185) to (3.6851859 3.6851859 3.0007131) with tilt (3.9766345e-16 -6.1770325e-16 -3.7638754e-16) triclinic box = (0.06135547 0.06135547 0.017309185) to (3.6851859 3.6851859 3.0007131) with tilt (3.9766345e-16 -6.1785702e-16 -3.7638754e-16) triclinic box = (0.06135547 0.06135547 0.017309185) to (3.6851859 3.6851859 3.0007131) with tilt (3.9766345e-16 -6.1785702e-16 -3.7648124e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18876499 estimated absolute RMS force accuracy = 2.434025e-05 estimated relative force accuracy = 1.6903368e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 3.8724579e-13 -4.5232372 -16701.124 -16701.124 -14052.597 2.3936846e-10 1.0588288e-08 8.6627259e-09 -4.5232372 -16701.124 -16701.124 -14052.597 2.3936846e-10 1.0588288e-08 8.6627259e-09 Loop time of 5.52e-07 on 1 procs for 0 steps with 6 atoms 181.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.52e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20551 ave 20551 max 20551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20551 Ave neighs/atom = 3425.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061370739690933484578 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061370739690933484578 3.6861031084340081243 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061370739690933484578 3.6861031084340081243 y final 0.061370739690933207022 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061370739690933484578 3.6861031084340081243 y final 0.061370739690933207022 3.6861031084340090125 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061370739690933484578 3.6861031084340081243 y final 0.061370739690933207022 3.6861031084340090125 z final 0.017313492471457102295 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061370739690933484578 3.6861031084340081243 y final 0.061370739690933207022 3.6861031084340090125 z final 0.017313492471457102295 3.0014598920285395778 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061370739690933484578 3.6861031084340081243 y final 0.061370739690933207022 3.6861031084340090125 z final 0.017313492471457102295 3.0014598920285395778 xy final 3.9776241802099168446e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061370739690933484578 3.6861031084340081243 y final 0.061370739690933207022 3.6861031084340090125 z final 0.017313492471457102295 3.0014598920285395778 xy final 3.9776241802099168446e-16 xz final -6.1801079683433216197e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061370739690933484578 3.6861031084340081243 y final 0.061370739690933207022 3.6861031084340090125 z final 0.017313492471457102295 3.0014598920285395778 xy final 3.9776241802099168446e-16 xz final -6.1801079683433216197e-16 yz final -3.765749397466190817e-16 remap Changing box ... triclinic box = (0.06137074 0.06135547 0.017309185) to (3.6861031 3.6851859 3.0007131) with tilt (3.9766345e-16 -6.1785702e-16 -3.7648124e-16) triclinic box = (0.06137074 0.06137074 0.017309185) to (3.6861031 3.6861031 3.0007131) with tilt (3.9766345e-16 -6.1785702e-16 -3.7648124e-16) triclinic box = (0.06137074 0.06137074 0.017313492) to (3.6861031 3.6861031 3.0014599) with tilt (3.9766345e-16 -6.1785702e-16 -3.7648124e-16) triclinic box = (0.06137074 0.06137074 0.017313492) to (3.6861031 3.6861031 3.0014599) with tilt (3.9776242e-16 -6.1785702e-16 -3.7648124e-16) triclinic box = (0.06137074 0.06137074 0.017313492) to (3.6861031 3.6861031 3.0014599) with tilt (3.9776242e-16 -6.180108e-16 -3.7648124e-16) triclinic box = (0.06137074 0.06137074 0.017313492) to (3.6861031 3.6861031 3.0014599) with tilt (3.9776242e-16 -6.180108e-16 -3.7657494e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18876252 estimated absolute RMS force accuracy = 2.4334346e-05 estimated relative force accuracy = 1.6899268e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 3.9435122e-13 -4.5231903 -17323.872 -17323.872 -14785.087 8.8993771e-10 1.559976e-09 5.5154164e-10 -4.5231903 -17323.872 -17323.872 -14785.087 8.8993771e-10 1.559976e-09 5.5154164e-10 Loop time of 5.81e-07 on 1 procs for 0 steps with 6 atoms 172.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20455 ave 20455 max 20455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20455 Ave neighs/atom = 3409.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061386009842635626266 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061386009842635626266 3.6870202776573051118 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061386009842635626266 3.6870202776573051118 y final 0.06138600984263534871 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061386009842635626266 3.6870202776573051118 y final 0.06138600984263534871 3.687020277657306 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061386009842635626266 3.6870202776573051118 y final 0.06138600984263534871 3.687020277657306 z final 0.017317800381999884363 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061386009842635626266 3.6870202776573051118 y final 0.06138600984263534871 3.687020277657306 z final 0.017317800381999884363 3.0022067096179965162 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061386009842635626266 3.6870202776573051118 y final 0.06138600984263534871 3.687020277657306 z final 0.017317800381999884363 3.0022067096179965162 xy final 3.978613885156472895e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061386009842635626266 3.6870202776573051118 y final 0.06138600984263534871 3.687020277657306 z final 0.017317800381999884363 3.0022067096179965162 xy final 3.978613885156472895e-16 xz final -6.1816456911520654458e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061386009842635626266 3.6870202776573051118 y final 0.06138600984263534871 3.687020277657306 z final 0.017317800381999884363 3.0022067096179965162 xy final 3.978613885156472895e-16 xz final -6.1816456911520654458e-16 yz final -3.766686384128909059e-16 remap Changing box ... triclinic box = (0.06138601 0.06137074 0.017313492) to (3.6870203 3.6861031 3.0014599) with tilt (3.9776242e-16 -6.180108e-16 -3.7657494e-16) triclinic box = (0.06138601 0.06138601 0.017313492) to (3.6870203 3.6870203 3.0014599) with tilt (3.9776242e-16 -6.180108e-16 -3.7657494e-16) triclinic box = (0.06138601 0.06138601 0.0173178) to (3.6870203 3.6870203 3.0022067) with tilt (3.9776242e-16 -6.180108e-16 -3.7657494e-16) triclinic box = (0.06138601 0.06138601 0.0173178) to (3.6870203 3.6870203 3.0022067) with tilt (3.9786139e-16 -6.180108e-16 -3.7657494e-16) triclinic box = (0.06138601 0.06138601 0.0173178) to (3.6870203 3.6870203 3.0022067) with tilt (3.9786139e-16 -6.1816457e-16 -3.7657494e-16) triclinic box = (0.06138601 0.06138601 0.0173178) to (3.6870203 3.6870203 3.0022067) with tilt (3.9786139e-16 -6.1816457e-16 -3.7666864e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18876005 estimated absolute RMS force accuracy = 2.4328446e-05 estimated relative force accuracy = 1.6895171e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 4.4231285e-13 -4.5231362 -17945.099 -17945.099 -15514.267 -2.328425e-10 1.578428e-09 1.3429681e-09 -4.5231362 -17945.099 -17945.099 -15514.267 -2.328425e-10 1.578428e-09 1.3429681e-09 Loop time of 5.9e-07 on 1 procs for 0 steps with 6 atoms 169.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.9e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20455 ave 20455 max 20455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20455 Ave neighs/atom = 3409.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 11.988584820093757699 found at scale 0.99875000000000002665 at step number -5 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0.061004256050081931417 $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0.061004256050081931417 3.664091047074859997 y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0.061004256050081931417 3.664091047074859997 y final 0.061004256050081653862 $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0.061004256050081931417 3.664091047074859997 y final 0.061004256050081653862 3.6640910470748608851 z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0.061004256050081931417 3.664091047074859997 y final 0.061004256050081653862 3.6640910470748608851 z final 0.017210102618430235533 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0.061004256050081931417 3.664091047074859997 y final 0.061004256050081653862 3.6640910470748608851 z final 0.017210102618430235533 2.983536269881566394 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0.061004256050081931417 3.664091047074859997 y final 0.061004256050081653862 3.6640910470748608851 z final 0.017210102618430235533 2.983536269881566394 xy final 3.9538712614925647323e-16 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0.061004256050081931417 3.664091047074859997 y final 0.061004256050081653862 3.6640910470748608851 z final 0.017210102618430235533 2.983536269881566394 xy final 3.9538712614925647323e-16 xz final -6.1432026209334589457e-16 yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0.061004256050081931417 3.664091047074859997 y final 0.061004256050081653862 3.6640910470748608851 z final 0.017210102618430235533 2.983536269881566394 xy final 3.9538712614925647323e-16 xz final -6.1432026209334589457e-16 yz final -3.7432617175609436414e-16 remap Changing box ... triclinic box = (0.061004256 0.06138601 0.0173178) to (3.664091 3.6870203 3.0022067) with tilt (3.9786139e-16 -6.1816457e-16 -3.7666864e-16) triclinic box = (0.061004256 0.061004256 0.0173178) to (3.664091 3.664091 3.0022067) with tilt (3.9786139e-16 -6.1816457e-16 -3.7666864e-16) triclinic box = (0.061004256 0.061004256 0.017210103) to (3.664091 3.664091 2.9835363) with tilt (3.9786139e-16 -6.1816457e-16 -3.7666864e-16) triclinic box = (0.061004256 0.061004256 0.017210103) to (3.664091 3.664091 2.9835363) with tilt (3.9538713e-16 -6.1816457e-16 -3.7666864e-16) triclinic box = (0.061004256 0.061004256 0.017210103) to (3.664091 3.664091 2.9835363) with tilt (3.9538713e-16 -6.1432026e-16 -3.7666864e-16) triclinic box = (0.061004256 0.061004256 0.017210103) to (3.664091 3.664091 2.9835363) with tilt (3.9538713e-16 -6.1432026e-16 -3.7432617e-16) # Set boundary conditions to be stress-free in the x,y,z directions fix 1 all box/relax tri 0.0 fix 2 all setforce 0.0 0.0 0.0 min_style cg #min_modify line backtrack minimize 1.0e-10 $(1.0e-10*v__u_force) 100000 200000 minimize 1.0e-10 1.0000000000000000364e-10 100000 200000 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18882201 estimated absolute RMS force accuracy = 2.4477282e-05 estimated relative force accuracy = 1.6998532e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 19.5 | 19.5 | 19.5 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 331 0 -4.5238041 -1740.8487 -1740.8487 3517.6632 3.1525037e-10 3.0763385e-09 2.3236448e-09 -4.5238041 -1740.8487 -1740.8487 3517.6632 3.1525037e-10 3.0763385e-09 2.3236448e-09 344 0 -4.5238202 -576.97272 -576.97272 940.40124 -1.4220535e-09 -1.2890125e-11 2.8669109e-10 -4.5238202 -576.97272 -576.97272 940.40124 -1.4220535e-09 -1.2890125e-11 2.8669109e-10 Loop time of 0.0242761 on 1 procs for 13 steps with 6 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -4.52380408915279 -4.52382020442813 -4.52382020442813 Force two-norm initial, final = 0.10320014 0.029913505 Force max component initial, final = 0.084549733 0.022579296 Final line search alpha, max atom move = 6.9200564e-05 1.5625e-06 Iterations, force evaluations = 13 25 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017033 | 0.017033 | 0.017033 | 0.0 | 70.16 Bond | 5.929e-06 | 5.929e-06 | 5.929e-06 | 0.0 | 0.02 Kspace | 2.612e-05 | 2.612e-05 | 2.612e-05 | 0.0 | 0.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031859 | 0.0031859 | 0.0031859 | 0.0 | 13.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.989e-06 | 3.989e-06 | 3.989e-06 | 0.0 | 0.02 Other | | 0.004021 | | | 16.57 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20903 ave 20903 max 20903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20903 Ave neighs/atom = 3483.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.010000000000000000208 10000 700000 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18882225 estimated absolute RMS force accuracy = 2.4477874e-05 estimated relative force accuracy = 1.6998943e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule 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) = 17.25 | 17.25 | 17.25 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 344 4.0856207e-13 -4.5238202 -576.97263 -576.97263 940.40129 1.7531986e-10 3.2358945e-09 3.8249037e-09 -4.5238202 -576.97263 -576.97263 940.40129 1.7531986e-10 3.2358945e-09 3.8249037e-09 345 3.4692249e-12 -4.5238202 -576.97263 -576.97263 940.40129 6.2330342e-10 3.0366646e-09 3.6535051e-09 -4.5238202 -576.97263 -576.97263 940.40129 6.2330342e-10 3.0366646e-09 3.6535051e-09 Loop time of 0.00229196 on 1 procs for 1 steps with 6 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -4.52382020173231 -4.52382020173231 -4.52382020173231 Force two-norm initial, final = 6.0866627e-13 5.2252511e-12 Force max component initial, final = 4.0856207e-13 3.4692249e-12 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018841 | 0.0018841 | 0.0018841 | 0.0 | 82.21 Bond | 7.42e-07 | 7.42e-07 | 7.42e-07 | 0.0 | 0.03 Kspace | 3.176e-06 | 3.176e-06 | 3.176e-06 | 0.0 | 0.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036403 | 0.00036403 | 0.00036403 | 0.0 | 15.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.99e-05 | | | 1.74 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17186 ave 17186 max 17186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20903 ave 20903 max 20903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20903 Ave neighs/atom = 3483.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" jump SELF break print "======================================" ====================================== print "Relaxed a = (${delx_A}, 0.0, 0.0) Angstrom" Relaxed a = (3.60117583541913, 0.0, 0.0) Angstrom print "Relaxed b = (${xy_A}, ${dely_A}, 0.0) Angstrom" Relaxed b = (1.23130920439541e-15, 3.60117583541913, 0.0) Angstrom print "Relaxed c = (${xz_A}, ${yz_A}, ${delz_A}) Angstrom" Relaxed c = (-1.90395210823057e-15, -5.0369902241155e-16, 2.96925541435331) Angstrom print "Energy per atom = ${E_eV} eV/atom" Energy per atom = -4.52382020173231 eV/atom print "======================================" ====================================== print "${delx_A}" file ${resultsfile} print "${delx_A}" file output/lammps_results0.txt 3.60117583541913 print "${dely_A}" append ${resultsfile} print "${dely_A}" append output/lammps_results0.txt 3.60117583541913 print "${delz_A}" append ${resultsfile} print "${delz_A}" append output/lammps_results0.txt 2.96925541435331 print "${xy_A}" append ${resultsfile} print "${xy_A}" append output/lammps_results0.txt 1.23130920439541e-15 print "${xz_A}" append ${resultsfile} print "${xz_A}" append output/lammps_results0.txt -1.90395210823057e-15 print "${yz_A}" append ${resultsfile} print "${yz_A}" append output/lammps_results0.txt -5.0369902241155e-16 print "${E_eV}" append ${resultsfile} print "${E_eV}" append output/lammps_results0.txt -4.52382020173231 write_dump all custom ${dumpfile} xs ys zs type id fx fy fz modify format float %20.15g write_dump all custom output/lammps0.dump xs ys zs type id fx fy fz modify format float %20.15g write_data "output/relax.dat" System init for write_data ... Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18882225 estimated absolute RMS force accuracy = 2.4477874e-05 estimated relative force accuracy = 1.6998943e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Total wall time: 0:00:00