# 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: /mmfs1/scratch/bwaters2/bwaters/job-2eba43f1-0ac3-482b-8e65-518b078bd7eb-007-05f2182a-5a91-4733-a9bd-2a67c47d4918/TE_185882332954_000-and-SM_676649151762_000-1709929936/staged_job_files/repository/mo # 3: /home/bwaters2/.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: /mmfs1/scratch/bwaters2/bwaters/job-2eba43f1-0ac3-482b-8e65-518b078bd7eb-007-05f2182a-5a91-4733-a9bd-2a67c47d4918/TE_185882332954_000-and-SM_676649151762_000-1709929936/staged_job_files/repository/sm # 3: /home/bwaters2/.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 ${datafile} read_data input0.dat Reading data file ... orthogonal box = (0 0 0) to (5.5112 5.5112 5.5112) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading bond labelmap ... reading atoms ... 24 atoms scanning bonds ... 1 = max bonds/atom reading bonds ... 12 bonds Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 1 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.000 seconds read_data CPU = 0.004 seconds change_box all triclinic Changing box ... triclinic box = (0 0 0) to (5.5112 5.5112 5.5112) with tilt (0 0 0) kim interactions fixed_types #=== BEGIN kim interactions ================================== variable kim_update equal 0 variable kim_periodic equal 1 comm_modify vel yes bond_style harmonic if "${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-XXXXXXxxKqYj/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 ... 4 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 ... 8 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 ... 4 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 ... 8 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 5.5111999999999996547 variable ylo_orig string $(ylo) variable ylo_orig string 0 variable yhi_orig string $(yhi) variable yhi_orig string 5.5111999999999996547 variable zlo_orig string $(zlo) variable zlo_orig string 0 variable zhi_orig string $(zhi) variable zhi_orig string 5.5111999999999996547 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 5.4836439999999999628 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 5.4836439999999999628 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 5.4836439999999999628 y final 0 5.4836439999999999628 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.4836439999999999628 y final 0 5.4836439999999999628 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 5.4836439999999999628 y final 0 5.4836439999999999628 z final 0 5.4836439999999999628 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.4836439999999999628 y final 0 5.4836439999999999628 z final 0 5.4836439999999999628 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.4836439999999999628 y final 0 5.4836439999999999628 z final 0 5.4836439999999999628 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.4836439999999999628 y final 0 5.4836439999999999628 z final 0 5.4836439999999999628 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.483644 5.5112 5.5112) with tilt (0 0 0) triclinic box = (0 0 0) to (5.483644 5.483644 5.5112) with tilt (0 0 0) triclinic box = (0 0 0) to (5.483644 5.483644 5.483644) with tilt (0 0 0) triclinic box = (0 0 0) to (5.483644 5.483644 5.483644) with tilt (0 0 0) triclinic box = (0 0 0) to (5.483644 5.483644 5.483644) with tilt (0 0 0) triclinic box = (0 0 0) to (5.483644 5.483644 5.483644) 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) = 0.18859643 estimated absolute RMS force accuracy = 2.3944549e-05 estimated relative force accuracy = 1.6628569e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 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) = 20.44 | 20.44 | 20.44 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6342483e-13 -4.6762211 -62480.614 -62480.614 -62480.614 5.6659262e-10 7.7469406e-09 6.6197201e-09 -4.6762211 -62480.614 -62480.614 -62480.614 5.6659262e-10 7.7469406e-09 6.6197201e-09 Loop time of 2.024e-06 on 1 procs for 0 steps with 24 atoms 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.024e-06 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77036 ave 77036 max 77036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77036 Ave neighs/atom = 3209.8333 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 62480.614425495434261 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 5.4850217999999992813 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 5.4850217999999992813 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 5.4850217999999992813 y final 0 5.4850217999999992813 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.4850217999999992813 y final 0 5.4850217999999992813 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 5.4850217999999992813 y final 0 5.4850217999999992813 z final 0 5.4850217999999992813 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.4850217999999992813 y final 0 5.4850217999999992813 z final 0 5.4850217999999992813 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.4850217999999992813 y final 0 5.4850217999999992813 z final 0 5.4850217999999992813 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.4850217999999992813 y final 0 5.4850217999999992813 z final 0 5.4850217999999992813 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.4850218 5.483644 5.483644) with tilt (0 0 0) triclinic box = (0 0 0) to (5.4850218 5.4850218 5.483644) with tilt (0 0 0) triclinic box = (0 0 0) to (5.4850218 5.4850218 5.4850218) with tilt (0 0 0) triclinic box = (0 0 0) to (5.4850218 5.4850218 5.4850218) with tilt (0 0 0) triclinic box = (0 0 0) to (5.4850218 5.4850218 5.4850218) with tilt (0 0 0) triclinic box = (0 0 0) to (5.4850218 5.4850218 5.4850218) 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) = 0.18859393 estimated absolute RMS force accuracy = 2.393879e-05 estimated relative force accuracy = 1.662457e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.44 | 20.44 | 20.44 Mbytes Step v_fmax_eVperA v_E_eV v_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-13 -4.6760189 -63010.139 -63010.139 -63010.139 2.0621315e-09 1.2268552e-08 1.2543201e-08 -4.6760189 -63010.139 -63010.139 -63010.139 2.0621315e-09 1.2268552e-08 1.2543201e-08 Loop time of 5.91e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77036 ave 77036 max 77036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77036 Ave neighs/atom = 3209.8333 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 5.4863996000000003761 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 5.4863996000000003761 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 5.4863996000000003761 y final 0 5.4863996000000003761 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.4863996000000003761 y final 0 5.4863996000000003761 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 5.4863996000000003761 y final 0 5.4863996000000003761 z final 0 5.4863996000000003761 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.4863996000000003761 y final 0 5.4863996000000003761 z final 0 5.4863996000000003761 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.4863996000000003761 y final 0 5.4863996000000003761 z final 0 5.4863996000000003761 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.4863996000000003761 y final 0 5.4863996000000003761 z final 0 5.4863996000000003761 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.4863996 5.4850218 5.4850218) with tilt (0 0 0) triclinic box = (0 0 0) to (5.4863996 5.4863996 5.4850218) with tilt (0 0 0) triclinic box = (0 0 0) to (5.4863996 5.4863996 5.4863996) with tilt (0 0 0) triclinic box = (0 0 0) to (5.4863996 5.4863996 5.4863996) with tilt (0 0 0) triclinic box = (0 0 0) to (5.4863996 5.4863996 5.4863996) with tilt (0 0 0) triclinic box = (0 0 0) to (5.4863996 5.4863996 5.4863996) 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) = 0.18859144 estimated absolute RMS force accuracy = 2.3933036e-05 estimated relative force accuracy = 1.6620574e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.44 | 20.44 | 20.44 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.3803182e-13 -4.6758147 -63537.081 -63537.081 -63537.081 2.7021875e-09 6.904949e-09 7.4252556e-09 -4.6758147 -63537.081 -63537.081 -63537.081 2.7021875e-09 6.904949e-09 7.4252556e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77036 ave 77036 max 77036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77036 Ave neighs/atom = 3209.8333 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 5.4877773999999996946 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 5.4877773999999996946 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 5.4877773999999996946 y final 0 5.4877773999999996946 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.4877773999999996946 y final 0 5.4877773999999996946 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 5.4877773999999996946 y final 0 5.4877773999999996946 z final 0 5.4877773999999996946 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.4877773999999996946 y final 0 5.4877773999999996946 z final 0 5.4877773999999996946 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.4877773999999996946 y final 0 5.4877773999999996946 z final 0 5.4877773999999996946 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.4877773999999996946 y final 0 5.4877773999999996946 z final 0 5.4877773999999996946 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.4877774 5.4863996 5.4863996) with tilt (0 0 0) triclinic box = (0 0 0) to (5.4877774 5.4877774 5.4863996) with tilt (0 0 0) triclinic box = (0 0 0) to (5.4877774 5.4877774 5.4877774) with tilt (0 0 0) triclinic box = (0 0 0) to (5.4877774 5.4877774 5.4877774) with tilt (0 0 0) triclinic box = (0 0 0) to (5.4877774 5.4877774 5.4877774) with tilt (0 0 0) triclinic box = (0 0 0) to (5.4877774 5.4877774 5.4877774) 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) = 0.18858894 estimated absolute RMS force accuracy = 2.3927286e-05 estimated relative force accuracy = 1.6616581e-06 KSpace vectors: actual max1d max3d = 13 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) = 17.44 | 17.44 | 17.44 Mbytes Step v_fmax_eVperA v_E_eV v_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 4.938272e-13 -4.6756054 -64060.727 -64060.727 -64060.727 1.6031584e-09 -1.5151361e-08 -1.4213487e-08 -4.6756054 -64060.727 -64060.727 -64060.727 1.6031584e-09 -1.5151361e-08 -1.4213487e-08 Loop time of 4.01e-07 on 1 procs for 0 steps with 24 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77036 ave 77036 max 77036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77036 Ave neighs/atom = 3209.8333 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 5.4891551999999999012 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 5.4891551999999999012 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 5.4891551999999999012 y final 0 5.4891551999999999012 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.4891551999999999012 y final 0 5.4891551999999999012 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 5.4891551999999999012 y final 0 5.4891551999999999012 z final 0 5.4891551999999999012 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.4891551999999999012 y final 0 5.4891551999999999012 z final 0 5.4891551999999999012 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.4891551999999999012 y final 0 5.4891551999999999012 z final 0 5.4891551999999999012 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.4891551999999999012 y final 0 5.4891551999999999012 z final 0 5.4891551999999999012 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.4891552 5.4877774 5.4877774) with tilt (0 0 0) triclinic box = (0 0 0) to (5.4891552 5.4891552 5.4877774) with tilt (0 0 0) triclinic box = (0 0 0) to (5.4891552 5.4891552 5.4891552) with tilt (0 0 0) triclinic box = (0 0 0) to (5.4891552 5.4891552 5.4891552) with tilt (0 0 0) triclinic box = (0 0 0) to (5.4891552 5.4891552 5.4891552) with tilt (0 0 0) triclinic box = (0 0 0) to (5.4891552 5.4891552 5.4891552) 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) = 0.18858644 estimated absolute RMS force accuracy = 2.3921541e-05 estimated relative force accuracy = 1.6612591e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.44 | 20.44 | 20.44 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.6548542e-13 -4.675398 -64583.56 -64583.56 -64583.56 -3.5997592e-09 -9.9019664e-09 -8.3642642e-09 -4.675398 -64583.56 -64583.56 -64583.56 -3.5997592e-09 -9.9019664e-09 -8.3642642e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 443.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77036 ave 77036 max 77036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77036 Ave neighs/atom = 3209.8333 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 5.4905329999999992197 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 5.4905329999999992197 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 5.4905329999999992197 y final 0 5.4905329999999992197 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.4905329999999992197 y final 0 5.4905329999999992197 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 5.4905329999999992197 y final 0 5.4905329999999992197 z final 0 5.4905329999999992197 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.4905329999999992197 y final 0 5.4905329999999992197 z final 0 5.4905329999999992197 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.4905329999999992197 y final 0 5.4905329999999992197 z final 0 5.4905329999999992197 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.4905329999999992197 y final 0 5.4905329999999992197 z final 0 5.4905329999999992197 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.490533 5.4891552 5.4891552) with tilt (0 0 0) triclinic box = (0 0 0) to (5.490533 5.490533 5.4891552) with tilt (0 0 0) triclinic box = (0 0 0) to (5.490533 5.490533 5.490533) with tilt (0 0 0) triclinic box = (0 0 0) to (5.490533 5.490533 5.490533) with tilt (0 0 0) triclinic box = (0 0 0) to (5.490533 5.490533 5.490533) with tilt (0 0 0) triclinic box = (0 0 0) to (5.490533 5.490533 5.490533) 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) = 0.18858395 estimated absolute RMS force accuracy = 2.39158e-05 estimated relative force accuracy = 1.6608604e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.44 | 20.44 | 20.44 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6187052e-13 -4.6751887 -65104.689 -65104.689 -65104.689 4.450384e-09 1.1585273e-08 1.1896461e-08 -4.6751887 -65104.689 -65104.689 -65104.689 4.450384e-09 1.1585273e-08 1.1896461e-08 Loop time of 4.11e-07 on 1 procs for 0 steps with 24 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77036 ave 77036 max 77036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77036 Ave neighs/atom = 3209.8333 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 5.4919108000000003145 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 5.4919108000000003145 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 5.4919108000000003145 y final 0 5.4919108000000003145 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.4919108000000003145 y final 0 5.4919108000000003145 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 5.4919108000000003145 y final 0 5.4919108000000003145 z final 0 5.4919108000000003145 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.4919108000000003145 y final 0 5.4919108000000003145 z final 0 5.4919108000000003145 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.4919108000000003145 y final 0 5.4919108000000003145 z final 0 5.4919108000000003145 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.4919108000000003145 y final 0 5.4919108000000003145 z final 0 5.4919108000000003145 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.4919108 5.490533 5.490533) with tilt (0 0 0) triclinic box = (0 0 0) to (5.4919108 5.4919108 5.490533) with tilt (0 0 0) triclinic box = (0 0 0) to (5.4919108 5.4919108 5.4919108) with tilt (0 0 0) triclinic box = (0 0 0) to (5.4919108 5.4919108 5.4919108) with tilt (0 0 0) triclinic box = (0 0 0) to (5.4919108 5.4919108 5.4919108) with tilt (0 0 0) triclinic box = (0 0 0) to (5.4919108 5.4919108 5.4919108) 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) = 0.18858145 estimated absolute RMS force accuracy = 2.3910064e-05 estimated relative force accuracy = 1.660462e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.44 | 20.44 | 20.44 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.5579538e-13 -4.6749774 -65623.274 -65623.274 -65623.274 4.6854051e-10 -3.9645859e-09 -4.0732953e-09 -4.6749774 -65623.274 -65623.274 -65623.274 4.6854051e-10 -3.9645859e-09 -4.0732953e-09 Loop time of 1.242e-06 on 1 procs for 0 steps with 24 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 | | 1.242e-06 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77036 ave 77036 max 77036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77036 Ave neighs/atom = 3209.8333 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 5.4932885999999996329 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 5.4932885999999996329 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 5.4932885999999996329 y final 0 5.4932885999999996329 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.4932885999999996329 y final 0 5.4932885999999996329 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 5.4932885999999996329 y final 0 5.4932885999999996329 z final 0 5.4932885999999996329 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.4932885999999996329 y final 0 5.4932885999999996329 z final 0 5.4932885999999996329 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.4932885999999996329 y final 0 5.4932885999999996329 z final 0 5.4932885999999996329 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.4932885999999996329 y final 0 5.4932885999999996329 z final 0 5.4932885999999996329 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.4932886 5.4919108 5.4919108) with tilt (0 0 0) triclinic box = (0 0 0) to (5.4932886 5.4932886 5.4919108) with tilt (0 0 0) triclinic box = (0 0 0) to (5.4932886 5.4932886 5.4932886) with tilt (0 0 0) triclinic box = (0 0 0) to (5.4932886 5.4932886 5.4932886) with tilt (0 0 0) triclinic box = (0 0 0) to (5.4932886 5.4932886 5.4932886) with tilt (0 0 0) triclinic box = (0 0 0) to (5.4932886 5.4932886 5.4932886) 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) = 0.18857896 estimated absolute RMS force accuracy = 2.3904332e-05 estimated relative force accuracy = 1.660064e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.44 | 20.44 | 20.44 Mbytes Step v_fmax_eVperA v_E_eV v_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 6.9277917e-14 -4.6747591 -66139.066 -66139.066 -66139.066 2.6825125e-09 4.7562528e-09 4.2182251e-09 -4.6747591 -66139.066 -66139.066 -66139.066 2.6825125e-09 4.7562528e-09 4.2182251e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77036 ave 77036 max 77036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77036 Ave neighs/atom = 3209.8333 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 5.4946663999999998396 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 5.4946663999999998396 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 5.4946663999999998396 y final 0 5.4946663999999998396 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.4946663999999998396 y final 0 5.4946663999999998396 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 5.4946663999999998396 y final 0 5.4946663999999998396 z final 0 5.4946663999999998396 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.4946663999999998396 y final 0 5.4946663999999998396 z final 0 5.4946663999999998396 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.4946663999999998396 y final 0 5.4946663999999998396 z final 0 5.4946663999999998396 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.4946663999999998396 y final 0 5.4946663999999998396 z final 0 5.4946663999999998396 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.4946664 5.4932886 5.4932886) with tilt (0 0 0) triclinic box = (0 0 0) to (5.4946664 5.4946664 5.4932886) with tilt (0 0 0) triclinic box = (0 0 0) to (5.4946664 5.4946664 5.4946664) with tilt (0 0 0) triclinic box = (0 0 0) to (5.4946664 5.4946664 5.4946664) with tilt (0 0 0) triclinic box = (0 0 0) to (5.4946664 5.4946664 5.4946664) with tilt (0 0 0) triclinic box = (0 0 0) to (5.4946664 5.4946664 5.4946664) 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) = 0.18857647 estimated absolute RMS force accuracy = 2.3898604e-05 estimated relative force accuracy = 1.6596662e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.44 | 20.44 | 20.44 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.1013412e-13 -4.6745283 -66646.57 -66646.57 -66646.57 1.043525e-09 1.1686813e-08 1.1389698e-08 -4.6745283 -66646.57 -66646.57 -66646.57 1.043525e-09 1.1686813e-08 1.1389698e-08 Loop time of 3.41e-07 on 1 procs for 0 steps with 24 atoms 293.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77036 ave 77036 max 77036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77036 Ave neighs/atom = 3209.8333 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 5.496044199999999158 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 5.496044199999999158 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 5.496044199999999158 y final 0 5.496044199999999158 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.496044199999999158 y final 0 5.496044199999999158 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 5.496044199999999158 y final 0 5.496044199999999158 z final 0 5.496044199999999158 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.496044199999999158 y final 0 5.496044199999999158 z final 0 5.496044199999999158 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.496044199999999158 y final 0 5.496044199999999158 z final 0 5.496044199999999158 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.496044199999999158 y final 0 5.496044199999999158 z final 0 5.496044199999999158 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.4960442 5.4946664 5.4946664) with tilt (0 0 0) triclinic box = (0 0 0) to (5.4960442 5.4960442 5.4946664) with tilt (0 0 0) triclinic box = (0 0 0) to (5.4960442 5.4960442 5.4960442) with tilt (0 0 0) triclinic box = (0 0 0) to (5.4960442 5.4960442 5.4960442) with tilt (0 0 0) triclinic box = (0 0 0) to (5.4960442 5.4960442 5.4960442) with tilt (0 0 0) triclinic box = (0 0 0) to (5.4960442 5.4960442 5.4960442) 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) = 0.18857397 estimated absolute RMS force accuracy = 2.389288e-05 estimated relative force accuracy = 1.6592687e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.44 | 20.44 | 20.44 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.1049829e-13 -4.6743116 -67159.785 -67159.785 -67159.785 1.092008e-11 1.1888881e-08 1.1516781e-08 -4.6743116 -67159.785 -67159.785 -67159.785 1.092008e-11 1.1888881e-08 1.1516781e-08 Loop time of 4.3e-07 on 1 procs for 0 steps with 24 atoms 465.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77036 ave 77036 max 77036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77036 Ave neighs/atom = 3209.8333 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 5.4974220000000002528 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 5.4974220000000002528 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 5.4974220000000002528 y final 0 5.4974220000000002528 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.4974220000000002528 y final 0 5.4974220000000002528 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 5.4974220000000002528 y final 0 5.4974220000000002528 z final 0 5.4974220000000002528 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.4974220000000002528 y final 0 5.4974220000000002528 z final 0 5.4974220000000002528 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.4974220000000002528 y final 0 5.4974220000000002528 z final 0 5.4974220000000002528 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.4974220000000002528 y final 0 5.4974220000000002528 z final 0 5.4974220000000002528 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.497422 5.4960442 5.4960442) with tilt (0 0 0) triclinic box = (0 0 0) to (5.497422 5.497422 5.4960442) with tilt (0 0 0) triclinic box = (0 0 0) to (5.497422 5.497422 5.497422) with tilt (0 0 0) triclinic box = (0 0 0) to (5.497422 5.497422 5.497422) with tilt (0 0 0) triclinic box = (0 0 0) to (5.497422 5.497422 5.497422) with tilt (0 0 0) triclinic box = (0 0 0) to (5.497422 5.497422 5.497422) 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) = 0.18857148 estimated absolute RMS force accuracy = 2.3887161e-05 estimated relative force accuracy = 1.6588715e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.44 | 20.44 | 20.44 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.5845992e-13 -4.67409 -67669.795 -67669.795 -67669.795 -2.5918675e-09 2.2493717e-10 -6.6845945e-11 -4.67409 -67669.795 -67669.795 -67669.795 -2.5918675e-09 2.2493717e-10 -6.6845945e-11 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77036 ave 77036 max 77036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77036 Ave neighs/atom = 3209.8333 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 5.4987997999999995713 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 5.4987997999999995713 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 5.4987997999999995713 y final 0 5.4987997999999995713 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.4987997999999995713 y final 0 5.4987997999999995713 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 5.4987997999999995713 y final 0 5.4987997999999995713 z final 0 5.4987997999999995713 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.4987997999999995713 y final 0 5.4987997999999995713 z final 0 5.4987997999999995713 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.4987997999999995713 y final 0 5.4987997999999995713 z final 0 5.4987997999999995713 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.4987997999999995713 y final 0 5.4987997999999995713 z final 0 5.4987997999999995713 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.4987998 5.497422 5.497422) with tilt (0 0 0) triclinic box = (0 0 0) to (5.4987998 5.4987998 5.497422) with tilt (0 0 0) triclinic box = (0 0 0) to (5.4987998 5.4987998 5.4987998) with tilt (0 0 0) triclinic box = (0 0 0) to (5.4987998 5.4987998 5.4987998) with tilt (0 0 0) triclinic box = (0 0 0) to (5.4987998 5.4987998 5.4987998) with tilt (0 0 0) triclinic box = (0 0 0) to (5.4987998 5.4987998 5.4987998) 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) = 0.18856899 estimated absolute RMS force accuracy = 2.3881447e-05 estimated relative force accuracy = 1.6584747e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.44 | 20.44 | 20.44 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.0206059e-13 -4.6738677 -68177.551 -68177.551 -68177.551 2.8746882e-09 -1.6142898e-08 -1.5736481e-08 -4.6738677 -68177.551 -68177.551 -68177.551 2.8746882e-09 -1.6142898e-08 -1.5736481e-08 Loop time of 4.11e-07 on 1 procs for 0 steps with 24 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77036 ave 77036 max 77036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77036 Ave neighs/atom = 3209.8333 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 5.5001775999999997779 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 5.5001775999999997779 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 5.5001775999999997779 y final 0 5.5001775999999997779 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5001775999999997779 y final 0 5.5001775999999997779 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 5.5001775999999997779 y final 0 5.5001775999999997779 z final 0 5.5001775999999997779 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5001775999999997779 y final 0 5.5001775999999997779 z final 0 5.5001775999999997779 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5001775999999997779 y final 0 5.5001775999999997779 z final 0 5.5001775999999997779 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5001775999999997779 y final 0 5.5001775999999997779 z final 0 5.5001775999999997779 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.5001776 5.4987998 5.4987998) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5001776 5.5001776 5.4987998) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5001776 5.5001776 5.5001776) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5001776 5.5001776 5.5001776) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5001776 5.5001776 5.5001776) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5001776 5.5001776 5.5001776) 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) = 0.1885665 estimated absolute RMS force accuracy = 2.3875736e-05 estimated relative force accuracy = 1.6580781e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.42 | 20.42 | 20.42 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.0961011e-13 -4.673655 -68686.867 -68686.867 -68686.867 -1.1506638e-09 5.2983555e-09 5.8843803e-09 -4.673655 -68686.867 -68686.867 -68686.867 -1.1506638e-09 5.2983555e-09 5.8843803e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76892 ave 76892 max 76892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76892 Ave neighs/atom = 3203.8333 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 5.5015553999999990964 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 5.5015553999999990964 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 5.5015553999999990964 y final 0 5.5015553999999990964 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5015553999999990964 y final 0 5.5015553999999990964 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 5.5015553999999990964 y final 0 5.5015553999999990964 z final 0 5.5015553999999990964 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5015553999999990964 y final 0 5.5015553999999990964 z final 0 5.5015553999999990964 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5015553999999990964 y final 0 5.5015553999999990964 z final 0 5.5015553999999990964 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5015553999999990964 y final 0 5.5015553999999990964 z final 0 5.5015553999999990964 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.5015554 5.5001776 5.5001776) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5015554 5.5015554 5.5001776) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5015554 5.5015554 5.5015554) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5015554 5.5015554 5.5015554) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5015554 5.5015554 5.5015554) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5015554 5.5015554 5.5015554) 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) = 0.18856401 estimated absolute RMS force accuracy = 2.3870031e-05 estimated relative force accuracy = 1.6576819e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.42 | 20.42 | 20.42 Mbytes Step v_fmax_eVperA v_E_eV v_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 -4.6734195 -69189.184 -69189.184 -69189.184 -1.8915202e-09 -1.5962736e-09 -1.9893648e-10 -4.6734195 -69189.184 -69189.184 -69189.184 -1.8915202e-09 -1.5962736e-09 -1.9893648e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76892 ave 76892 max 76892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76892 Ave neighs/atom = 3203.8333 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 5.5029332000000001912 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 5.5029332000000001912 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 5.5029332000000001912 y final 0 5.5029332000000001912 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5029332000000001912 y final 0 5.5029332000000001912 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 5.5029332000000001912 y final 0 5.5029332000000001912 z final 0 5.5029332000000001912 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5029332000000001912 y final 0 5.5029332000000001912 z final 0 5.5029332000000001912 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5029332000000001912 y final 0 5.5029332000000001912 z final 0 5.5029332000000001912 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5029332000000001912 y final 0 5.5029332000000001912 z final 0 5.5029332000000001912 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.5029332 5.5015554 5.5015554) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5029332 5.5029332 5.5015554) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5029332 5.5029332 5.5029332) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5029332 5.5029332 5.5029332) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5029332 5.5029332 5.5029332) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5029332 5.5029332 5.5029332) 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) = 0.18856152 estimated absolute RMS force accuracy = 2.3864329e-05 estimated relative force accuracy = 1.6572859e-06 KSpace vectors: actual max1d max3d = 13 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) = 17.41 | 17.41 | 17.41 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.0258461e-13 -4.6731998 -69692.853 -69692.853 -69692.853 -1.0894527e-09 -6.7424268e-09 -6.6337321e-09 -4.6731998 -69692.853 -69692.853 -69692.853 -1.0894527e-09 -6.7424268e-09 -6.6337321e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76892 ave 76892 max 76892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76892 Ave neighs/atom = 3203.8333 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 5.5043109999999995097 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 5.5043109999999995097 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 5.5043109999999995097 y final 0 5.5043109999999995097 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5043109999999995097 y final 0 5.5043109999999995097 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 5.5043109999999995097 y final 0 5.5043109999999995097 z final 0 5.5043109999999995097 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5043109999999995097 y final 0 5.5043109999999995097 z final 0 5.5043109999999995097 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5043109999999995097 y final 0 5.5043109999999995097 z final 0 5.5043109999999995097 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5043109999999995097 y final 0 5.5043109999999995097 z final 0 5.5043109999999995097 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.504311 5.5029332 5.5029332) with tilt (0 0 0) triclinic box = (0 0 0) to (5.504311 5.504311 5.5029332) with tilt (0 0 0) triclinic box = (0 0 0) to (5.504311 5.504311 5.504311) with tilt (0 0 0) triclinic box = (0 0 0) to (5.504311 5.504311 5.504311) with tilt (0 0 0) triclinic box = (0 0 0) to (5.504311 5.504311 5.504311) with tilt (0 0 0) triclinic box = (0 0 0) to (5.504311 5.504311 5.504311) 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) = 0.18855903 estimated absolute RMS force accuracy = 2.3858632e-05 estimated relative force accuracy = 1.6568903e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.42 | 20.42 | 20.42 Mbytes Step v_fmax_eVperA v_E_eV v_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 5.8708594e-13 -4.6729723 -70193.987 -70193.987 -70193.987 -5.8342996e-10 2.9007569e-10 1.9676434e-09 -4.6729723 -70193.987 -70193.987 -70193.987 -5.8342996e-10 2.9007569e-10 1.9676434e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76892 ave 76892 max 76892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76892 Ave neighs/atom = 3203.8333 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 5.5056887999999997163 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 5.5056887999999997163 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 5.5056887999999997163 y final 0 5.5056887999999997163 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5056887999999997163 y final 0 5.5056887999999997163 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 5.5056887999999997163 y final 0 5.5056887999999997163 z final 0 5.5056887999999997163 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5056887999999997163 y final 0 5.5056887999999997163 z final 0 5.5056887999999997163 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5056887999999997163 y final 0 5.5056887999999997163 z final 0 5.5056887999999997163 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5056887999999997163 y final 0 5.5056887999999997163 z final 0 5.5056887999999997163 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.5056888 5.504311 5.504311) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5056888 5.5056888 5.504311) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5056888 5.5056888 5.5056888) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5056888 5.5056888 5.5056888) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5056888 5.5056888 5.5056888) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5056888 5.5056888 5.5056888) 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) = 0.18855654 estimated absolute RMS force accuracy = 2.3852939e-05 estimated relative force accuracy = 1.6564949e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.42 | 20.42 | 20.42 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.8873791e-13 -4.6727413 -70692.327 -70692.327 -70692.327 -2.5557761e-09 -1.1184751e-08 -1.1035241e-08 -4.6727413 -70692.327 -70692.327 -70692.327 -2.5557761e-09 -1.1184751e-08 -1.1035241e-08 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76892 ave 76892 max 76892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76892 Ave neighs/atom = 3203.8333 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 5.5070665999999999229 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 5.5070665999999999229 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 5.5070665999999999229 y final 0 5.5070665999999999229 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5070665999999999229 y final 0 5.5070665999999999229 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 5.5070665999999999229 y final 0 5.5070665999999999229 z final 0 5.5070665999999999229 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5070665999999999229 y final 0 5.5070665999999999229 z final 0 5.5070665999999999229 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5070665999999999229 y final 0 5.5070665999999999229 z final 0 5.5070665999999999229 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5070665999999999229 y final 0 5.5070665999999999229 z final 0 5.5070665999999999229 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.5070666 5.5056888 5.5056888) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5070666 5.5070666 5.5056888) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5070666 5.5070666 5.5070666) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5070666 5.5070666 5.5070666) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5070666 5.5070666 5.5070666) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5070666 5.5070666 5.5070666) 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) = 0.18855405 estimated absolute RMS force accuracy = 2.384725e-05 estimated relative force accuracy = 1.6560999e-06 KSpace vectors: actual max1d max3d = 13 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) = 17.41 | 17.41 | 17.41 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.2329694e-13 -4.6725076 -71189.123 -71189.123 -71189.123 -4.9334961e-09 -2.965454e-08 -2.8164867e-08 -4.6725076 -71189.123 -71189.123 -71189.123 -4.9334961e-09 -2.965454e-08 -2.8164867e-08 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76892 ave 76892 max 76892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76892 Ave neighs/atom = 3203.8333 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 5.5084444000000001296 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 5.5084444000000001296 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 5.5084444000000001296 y final 0 5.5084444000000001296 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5084444000000001296 y final 0 5.5084444000000001296 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 5.5084444000000001296 y final 0 5.5084444000000001296 z final 0 5.5084444000000001296 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5084444000000001296 y final 0 5.5084444000000001296 z final 0 5.5084444000000001296 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5084444000000001296 y final 0 5.5084444000000001296 z final 0 5.5084444000000001296 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5084444000000001296 y final 0 5.5084444000000001296 z final 0 5.5084444000000001296 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.5084444 5.5070666 5.5070666) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5084444 5.5084444 5.5070666) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5084444 5.5084444 5.5084444) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5084444 5.5084444 5.5084444) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5084444 5.5084444 5.5084444) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5084444 5.5084444 5.5084444) 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) = 0.18855156 estimated absolute RMS force accuracy = 2.3841566e-05 estimated relative force accuracy = 1.6557051e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.42 | 20.42 | 20.42 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.3278267e-13 -4.672279 -71680.447 -71680.447 -71680.447 1.9214227e-09 -1.1019612e-08 -1.1109471e-08 -4.672279 -71680.447 -71680.447 -71680.447 1.9214227e-09 -1.1019612e-08 -1.1109471e-08 Loop time of 4.3e-07 on 1 procs for 0 steps with 24 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76892 ave 76892 max 76892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76892 Ave neighs/atom = 3203.8333 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 5.509822199999999448 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 5.509822199999999448 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 5.509822199999999448 y final 0 5.509822199999999448 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.509822199999999448 y final 0 5.509822199999999448 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 5.509822199999999448 y final 0 5.509822199999999448 z final 0 5.509822199999999448 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.509822199999999448 y final 0 5.509822199999999448 z final 0 5.509822199999999448 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.509822199999999448 y final 0 5.509822199999999448 z final 0 5.509822199999999448 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.509822199999999448 y final 0 5.509822199999999448 z final 0 5.509822199999999448 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.5098222 5.5084444 5.5084444) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5098222 5.5098222 5.5084444) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5098222 5.5098222 5.5098222) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5098222 5.5098222 5.5098222) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5098222 5.5098222 5.5098222) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5098222 5.5098222 5.5098222) 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) = 0.18854908 estimated absolute RMS force accuracy = 2.3835886e-05 estimated relative force accuracy = 1.6553107e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.42 | 20.42 | 20.42 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.0783375e-13 -4.6720389 -72173.312 -72173.312 -72173.312 6.3743769e-09 -8.4951874e-09 -8.9331648e-09 -4.6720389 -72173.312 -72173.312 -72173.312 6.3743769e-09 -8.4951874e-09 -8.9331648e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 24 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76892 ave 76892 max 76892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76892 Ave neighs/atom = 3203.8333 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 5.5111999999999996547 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 5.5111999999999996547 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 5.5111999999999996547 y final 0 5.5111999999999996547 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5111999999999996547 y final 0 5.5111999999999996547 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 5.5111999999999996547 y final 0 5.5111999999999996547 z final 0 5.5111999999999996547 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5111999999999996547 y final 0 5.5111999999999996547 z final 0 5.5111999999999996547 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5111999999999996547 y final 0 5.5111999999999996547 z final 0 5.5111999999999996547 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5111999999999996547 y final 0 5.5111999999999996547 z final 0 5.5111999999999996547 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.5112 5.5098222 5.5098222) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5112 5.5112 5.5098222) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5112 5.5112 5.5112) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5112 5.5112 5.5112) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5112 5.5112 5.5112) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5112 5.5112 5.5112) 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) = 0.18854659 estimated absolute RMS force accuracy = 2.3830211e-05 estimated relative force accuracy = 1.6549165e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.42 | 20.42 | 20.42 Mbytes Step v_fmax_eVperA v_E_eV v_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 6.6169292e-14 -4.671803 -72664.1 -72664.1 -72664.1 5.0273443e-09 -1.0418299e-08 -1.0047598e-08 -4.671803 -72664.1 -72664.1 -72664.1 5.0273443e-09 -1.0418299e-08 -1.0047598e-08 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76892 ave 76892 max 76892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76892 Ave neighs/atom = 3203.8333 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 5.5125777999999998613 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 5.5125777999999998613 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 5.5125777999999998613 y final 0 5.5125777999999998613 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5125777999999998613 y final 0 5.5125777999999998613 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 5.5125777999999998613 y final 0 5.5125777999999998613 z final 0 5.5125777999999998613 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5125777999999998613 y final 0 5.5125777999999998613 z final 0 5.5125777999999998613 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5125777999999998613 y final 0 5.5125777999999998613 z final 0 5.5125777999999998613 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5125777999999998613 y final 0 5.5125777999999998613 z final 0 5.5125777999999998613 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.5125778 5.5112 5.5112) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5125778 5.5125778 5.5112) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5125778 5.5125778 5.5125778) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5125778 5.5125778 5.5125778) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5125778 5.5125778 5.5125778) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5125778 5.5125778 5.5125778) 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) = 0.18854411 estimated absolute RMS force accuracy = 2.3824539e-05 estimated relative force accuracy = 1.6545227e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.42 | 20.42 | 20.42 Mbytes Step v_fmax_eVperA v_E_eV v_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 -4.6715683 -73154.077 -73154.077 -73154.077 -2.9131623e-09 -2.0875727e-09 -7.4464805e-10 -4.6715683 -73154.077 -73154.077 -73154.077 -2.9131623e-09 -2.0875727e-09 -7.4464805e-10 Loop time of 4.01e-07 on 1 procs for 0 steps with 24 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76892 ave 76892 max 76892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76892 Ave neighs/atom = 3203.8333 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 5.5139555999999991798 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 5.5139555999999991798 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 5.5139555999999991798 y final 0 5.5139555999999991798 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5139555999999991798 y final 0 5.5139555999999991798 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 5.5139555999999991798 y final 0 5.5139555999999991798 z final 0 5.5139555999999991798 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5139555999999991798 y final 0 5.5139555999999991798 z final 0 5.5139555999999991798 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5139555999999991798 y final 0 5.5139555999999991798 z final 0 5.5139555999999991798 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5139555999999991798 y final 0 5.5139555999999991798 z final 0 5.5139555999999991798 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.5139556 5.5125778 5.5125778) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5139556 5.5139556 5.5125778) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5139556 5.5139556 5.5139556) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5139556 5.5139556 5.5139556) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5139556 5.5139556 5.5139556) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5139556 5.5139556 5.5139556) 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) = 0.18854162 estimated absolute RMS force accuracy = 2.3818872e-05 estimated relative force accuracy = 1.6541291e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.42 | 20.42 | 20.42 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.9842795e-13 -4.6713255 -73640.35 -73640.35 -73640.35 2.7043136e-09 1.4509629e-08 1.4366469e-08 -4.6713255 -73640.35 -73640.35 -73640.35 2.7043136e-09 1.4509629e-08 1.4366469e-08 Loop time of 4.4e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76892 ave 76892 max 76892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76892 Ave neighs/atom = 3203.8333 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 5.5153333999999993864 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 5.5153333999999993864 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 5.5153333999999993864 y final 0 5.5153333999999993864 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5153333999999993864 y final 0 5.5153333999999993864 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 5.5153333999999993864 y final 0 5.5153333999999993864 z final 0 5.5153333999999993864 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5153333999999993864 y final 0 5.5153333999999993864 z final 0 5.5153333999999993864 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5153333999999993864 y final 0 5.5153333999999993864 z final 0 5.5153333999999993864 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5153333999999993864 y final 0 5.5153333999999993864 z final 0 5.5153333999999993864 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.5153334 5.5139556 5.5139556) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5153334 5.5153334 5.5139556) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5153334 5.5153334 5.5153334) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5153334 5.5153334 5.5153334) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5153334 5.5153334 5.5153334) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5153334 5.5153334 5.5153334) 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) = 0.18853914 estimated absolute RMS force accuracy = 2.381321e-05 estimated relative force accuracy = 1.6537359e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.42 | 20.42 | 20.42 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.2967405e-13 -4.6710817 -74125.801 -74125.801 -74125.801 2.3538055e-09 2.1214238e-09 2.517186e-09 -4.6710817 -74125.801 -74125.801 -74125.801 2.3538055e-09 2.1214238e-09 2.517186e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76892 ave 76892 max 76892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76892 Ave neighs/atom = 3203.8333 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 5.5167111999999987049 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 5.5167111999999987049 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 5.5167111999999987049 y final 0 5.5167111999999987049 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5167111999999987049 y final 0 5.5167111999999987049 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 5.5167111999999987049 y final 0 5.5167111999999987049 z final 0 5.5167111999999987049 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5167111999999987049 y final 0 5.5167111999999987049 z final 0 5.5167111999999987049 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5167111999999987049 y final 0 5.5167111999999987049 z final 0 5.5167111999999987049 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5167111999999987049 y final 0 5.5167111999999987049 z final 0 5.5167111999999987049 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.5167112 5.5153334 5.5153334) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5167112 5.5167112 5.5153334) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5167112 5.5167112 5.5167112) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5167112 5.5167112 5.5167112) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5167112 5.5167112 5.5167112) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5167112 5.5167112 5.5167112) 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) = 0.18853665 estimated absolute RMS force accuracy = 2.3807551e-05 estimated relative force accuracy = 1.6533429e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.42 | 20.42 | 20.42 Mbytes Step v_fmax_eVperA v_E_eV v_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 4.1922021e-13 -4.6708462 -74610.229 -74610.229 -74610.229 -1.9743563e-10 -3.3829589e-08 -3.3770616e-08 -4.6708462 -74610.229 -74610.229 -74610.229 -1.9743563e-10 -3.3829589e-08 -3.3770616e-08 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76892 ave 76892 max 76892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76892 Ave neighs/atom = 3203.8333 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 5.5180889999999997997 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 5.5180889999999997997 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 5.5180889999999997997 y final 0 5.5180889999999997997 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5180889999999997997 y final 0 5.5180889999999997997 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 5.5180889999999997997 y final 0 5.5180889999999997997 z final 0 5.5180889999999997997 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5180889999999997997 y final 0 5.5180889999999997997 z final 0 5.5180889999999997997 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5180889999999997997 y final 0 5.5180889999999997997 z final 0 5.5180889999999997997 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5180889999999997997 y final 0 5.5180889999999997997 z final 0 5.5180889999999997997 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.518089 5.5167112 5.5167112) with tilt (0 0 0) triclinic box = (0 0 0) to (5.518089 5.518089 5.5167112) with tilt (0 0 0) triclinic box = (0 0 0) to (5.518089 5.518089 5.518089) with tilt (0 0 0) triclinic box = (0 0 0) to (5.518089 5.518089 5.518089) with tilt (0 0 0) triclinic box = (0 0 0) to (5.518089 5.518089 5.518089) with tilt (0 0 0) triclinic box = (0 0 0) to (5.518089 5.518089 5.518089) 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) = 0.18853417 estimated absolute RMS force accuracy = 2.3801897e-05 estimated relative force accuracy = 1.6529503e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.42 | 20.42 | 20.42 Mbytes Step v_fmax_eVperA v_E_eV v_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 6.6702199e-13 -4.6705983 -75091.682 -75091.682 -75091.682 -3.3195781e-11 -4.4899091e-09 -4.6924996e-09 -4.6705983 -75091.682 -75091.682 -75091.682 -3.3195781e-11 -4.4899091e-09 -4.6924996e-09 Loop time of 3.31e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76892 ave 76892 max 76892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76892 Ave neighs/atom = 3203.8333 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 5.5194668000000000063 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 5.5194668000000000063 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 5.5194668000000000063 y final 0 5.5194668000000000063 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5194668000000000063 y final 0 5.5194668000000000063 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 5.5194668000000000063 y final 0 5.5194668000000000063 z final 0 5.5194668000000000063 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5194668000000000063 y final 0 5.5194668000000000063 z final 0 5.5194668000000000063 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5194668000000000063 y final 0 5.5194668000000000063 z final 0 5.5194668000000000063 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5194668000000000063 y final 0 5.5194668000000000063 z final 0 5.5194668000000000063 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.5194668 5.518089 5.518089) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5194668 5.5194668 5.518089) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5194668 5.5194668 5.5194668) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5194668 5.5194668 5.5194668) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5194668 5.5194668 5.5194668) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5194668 5.5194668 5.5194668) 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) = 0.18853168 estimated absolute RMS force accuracy = 2.3796248e-05 estimated relative force accuracy = 1.6525579e-06 KSpace vectors: actual max1d max3d = 13 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) = 17.41 | 17.41 | 17.41 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.0650148e-13 -4.6703506 -75570.728 -75570.728 -75570.728 -4.8687973e-10 -1.9332308e-08 -1.8458427e-08 -4.6703506 -75570.728 -75570.728 -75570.728 -4.8687973e-10 -1.9332308e-08 -1.8458427e-08 Loop time of 5.11e-07 on 1 procs for 0 steps with 24 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76892 ave 76892 max 76892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76892 Ave neighs/atom = 3203.8333 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 5.5208445999999993248 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 5.5208445999999993248 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 5.5208445999999993248 y final 0 5.5208445999999993248 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5208445999999993248 y final 0 5.5208445999999993248 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 5.5208445999999993248 y final 0 5.5208445999999993248 z final 0 5.5208445999999993248 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5208445999999993248 y final 0 5.5208445999999993248 z final 0 5.5208445999999993248 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5208445999999993248 y final 0 5.5208445999999993248 z final 0 5.5208445999999993248 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5208445999999993248 y final 0 5.5208445999999993248 z final 0 5.5208445999999993248 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.5208446 5.5194668 5.5194668) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5208446 5.5208446 5.5194668) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5208446 5.5208446 5.5208446) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5208446 5.5208446 5.5208446) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5208446 5.5208446 5.5208446) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5208446 5.5208446 5.5208446) 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) = 0.1885292 estimated absolute RMS force accuracy = 2.3790602e-05 estimated relative force accuracy = 1.6521659e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.42 | 20.42 | 20.42 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.4899193e-13 -4.670099 -76047.877 -76047.877 -76047.877 -7.5741464e-10 -1.2409157e-08 -1.172693e-08 -4.670099 -76047.877 -76047.877 -76047.877 -7.5741464e-10 -1.2409157e-08 -1.172693e-08 Loop time of 4.1e-07 on 1 procs for 0 steps with 24 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76892 ave 76892 max 76892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76892 Ave neighs/atom = 3203.8333 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 5.5222223999999995314 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 5.5222223999999995314 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 5.5222223999999995314 y final 0 5.5222223999999995314 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5222223999999995314 y final 0 5.5222223999999995314 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 5.5222223999999995314 y final 0 5.5222223999999995314 z final 0 5.5222223999999995314 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5222223999999995314 y final 0 5.5222223999999995314 z final 0 5.5222223999999995314 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5222223999999995314 y final 0 5.5222223999999995314 z final 0 5.5222223999999995314 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5222223999999995314 y final 0 5.5222223999999995314 z final 0 5.5222223999999995314 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.5222224 5.5208446 5.5208446) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5222224 5.5222224 5.5208446) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5222224 5.5222224 5.5222224) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5222224 5.5222224 5.5222224) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5222224 5.5222224 5.5222224) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5222224 5.5222224 5.5222224) 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) = 0.18852672 estimated absolute RMS force accuracy = 2.3784961e-05 estimated relative force accuracy = 1.6517741e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.42 | 20.42 | 20.42 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.4816594e-13 -4.669855 -76525.649 -76525.649 -76525.649 3.7165507e-09 9.482993e-09 1.1286777e-08 -4.669855 -76525.649 -76525.649 -76525.649 3.7165507e-09 9.482993e-09 1.1286777e-08 Loop time of 4.81e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76892 ave 76892 max 76892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76892 Ave neighs/atom = 3203.8333 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 5.5236001999999997381 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 5.5236001999999997381 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 5.5236001999999997381 y final 0 5.5236001999999997381 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5236001999999997381 y final 0 5.5236001999999997381 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 5.5236001999999997381 y final 0 5.5236001999999997381 z final 0 5.5236001999999997381 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5236001999999997381 y final 0 5.5236001999999997381 z final 0 5.5236001999999997381 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5236001999999997381 y final 0 5.5236001999999997381 z final 0 5.5236001999999997381 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5236001999999997381 y final 0 5.5236001999999997381 z final 0 5.5236001999999997381 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.5236002 5.5222224 5.5222224) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5236002 5.5236002 5.5222224) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5236002 5.5236002 5.5236002) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5236002 5.5236002 5.5236002) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5236002 5.5236002 5.5236002) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5236002 5.5236002 5.5236002) 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) = 0.18852424 estimated absolute RMS force accuracy = 2.3779325e-05 estimated relative force accuracy = 1.6513827e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.42 | 20.42 | 20.42 Mbytes Step v_fmax_eVperA v_E_eV v_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 5.7376326e-13 -4.6695943 -76996.595 -76996.595 -76996.595 -7.8563103e-10 4.9981731e-09 5.6268141e-09 -4.6695943 -76996.595 -76996.595 -76996.595 -7.8563103e-10 4.9981731e-09 5.6268141e-09 Loop time of 3.4e-07 on 1 procs for 0 steps with 24 atoms 294.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.4e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76892 ave 76892 max 76892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76892 Ave neighs/atom = 3203.8333 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 5.5249779999999990565 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 5.5249779999999990565 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 5.5249779999999990565 y final 0 5.5249779999999990565 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5249779999999990565 y final 0 5.5249779999999990565 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 5.5249779999999990565 y final 0 5.5249779999999990565 z final 0 5.5249779999999990565 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5249779999999990565 y final 0 5.5249779999999990565 z final 0 5.5249779999999990565 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5249779999999990565 y final 0 5.5249779999999990565 z final 0 5.5249779999999990565 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5249779999999990565 y final 0 5.5249779999999990565 z final 0 5.5249779999999990565 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.524978 5.5236002 5.5236002) with tilt (0 0 0) triclinic box = (0 0 0) to (5.524978 5.524978 5.5236002) with tilt (0 0 0) triclinic box = (0 0 0) to (5.524978 5.524978 5.524978) with tilt (0 0 0) triclinic box = (0 0 0) to (5.524978 5.524978 5.524978) with tilt (0 0 0) triclinic box = (0 0 0) to (5.524978 5.524978 5.524978) with tilt (0 0 0) triclinic box = (0 0 0) to (5.524978 5.524978 5.524978) 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) = 0.18852176 estimated absolute RMS force accuracy = 2.3773692e-05 estimated relative force accuracy = 1.6509915e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.42 | 20.42 | 20.42 Mbytes Step v_fmax_eVperA v_E_eV v_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 5.4534155e-13 -4.6693427 -77469.785 -77469.785 -77469.785 -2.7350307e-09 -2.1145597e-08 -2.08583e-08 -4.6693427 -77469.785 -77469.785 -77469.785 -2.7350307e-09 -2.1145597e-08 -2.08583e-08 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76892 ave 76892 max 76892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76892 Ave neighs/atom = 3203.8333 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 5.5263558000000001513 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 5.5263558000000001513 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 5.5263558000000001513 y final 0 5.5263558000000001513 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5263558000000001513 y final 0 5.5263558000000001513 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 5.5263558000000001513 y final 0 5.5263558000000001513 z final 0 5.5263558000000001513 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5263558000000001513 y final 0 5.5263558000000001513 z final 0 5.5263558000000001513 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5263558000000001513 y final 0 5.5263558000000001513 z final 0 5.5263558000000001513 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5263558000000001513 y final 0 5.5263558000000001513 z final 0 5.5263558000000001513 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.5263558 5.524978 5.524978) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5263558 5.5263558 5.524978) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5263558 5.5263558 5.5263558) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5263558 5.5263558 5.5263558) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5263558 5.5263558 5.5263558) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5263558 5.5263558 5.5263558) 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) = 0.18851928 estimated absolute RMS force accuracy = 2.3768064e-05 estimated relative force accuracy = 1.6506007e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.42 | 20.42 | 20.42 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.6645353e-13 -4.6690929 -77941.611 -77941.611 -77941.611 1.8062697e-10 -3.8679885e-09 -4.4572891e-09 -4.6690929 -77941.611 -77941.611 -77941.611 1.8062697e-10 -3.8679885e-09 -4.4572891e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76892 ave 76892 max 76892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76892 Ave neighs/atom = 3203.8333 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 5.5277335999999994698 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 5.5277335999999994698 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 5.5277335999999994698 y final 0 5.5277335999999994698 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5277335999999994698 y final 0 5.5277335999999994698 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 5.5277335999999994698 y final 0 5.5277335999999994698 z final 0 5.5277335999999994698 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5277335999999994698 y final 0 5.5277335999999994698 z final 0 5.5277335999999994698 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5277335999999994698 y final 0 5.5277335999999994698 z final 0 5.5277335999999994698 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5277335999999994698 y final 0 5.5277335999999994698 z final 0 5.5277335999999994698 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.5277336 5.5263558 5.5263558) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5277336 5.5277336 5.5263558) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5277336 5.5277336 5.5277336) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5277336 5.5277336 5.5277336) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5277336 5.5277336 5.5277336) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5277336 5.5277336 5.5277336) 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) = 0.1885168 estimated absolute RMS force accuracy = 2.376244e-05 estimated relative force accuracy = 1.6502101e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.42 | 20.42 | 20.42 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6409096e-13 -4.668836 -78409.284 -78409.284 -78409.284 -5.7599157e-09 -1.5046969e-08 -1.5009822e-08 -4.668836 -78409.284 -78409.284 -78409.284 -5.7599157e-09 -1.5046969e-08 -1.5009822e-08 Loop time of 4.11e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76892 ave 76892 max 76892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76892 Ave neighs/atom = 3203.8333 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 5.5291113999999996764 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 5.5291113999999996764 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 5.5291113999999996764 y final 0 5.5291113999999996764 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5291113999999996764 y final 0 5.5291113999999996764 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 5.5291113999999996764 y final 0 5.5291113999999996764 z final 0 5.5291113999999996764 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5291113999999996764 y final 0 5.5291113999999996764 z final 0 5.5291113999999996764 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5291113999999996764 y final 0 5.5291113999999996764 z final 0 5.5291113999999996764 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5291113999999996764 y final 0 5.5291113999999996764 z final 0 5.5291113999999996764 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.5291114 5.5277336 5.5277336) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5291114 5.5291114 5.5277336) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5291114 5.5291114 5.5291114) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5291114 5.5291114 5.5291114) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5291114 5.5291114 5.5291114) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5291114 5.5291114 5.5291114) 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) = 0.18851432 estimated absolute RMS force accuracy = 2.375682e-05 estimated relative force accuracy = 1.6498198e-06 KSpace vectors: actual max1d max3d = 13 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) = 17.41 | 17.41 | 17.41 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.4424907e-13 -4.6685732 -78874.844 -78874.844 -78874.844 -3.6364935e-09 -1.4373882e-08 -1.5729714e-08 -4.6685732 -78874.844 -78874.844 -78874.844 -3.6364935e-09 -1.4373882e-08 -1.5729714e-08 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76892 ave 76892 max 76892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76892 Ave neighs/atom = 3203.8333 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 5.5304891999999998831 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 5.5304891999999998831 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 5.5304891999999998831 y final 0 5.5304891999999998831 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5304891999999998831 y final 0 5.5304891999999998831 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 5.5304891999999998831 y final 0 5.5304891999999998831 z final 0 5.5304891999999998831 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5304891999999998831 y final 0 5.5304891999999998831 z final 0 5.5304891999999998831 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5304891999999998831 y final 0 5.5304891999999998831 z final 0 5.5304891999999998831 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5304891999999998831 y final 0 5.5304891999999998831 z final 0 5.5304891999999998831 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.5304892 5.5291114 5.5291114) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5304892 5.5304892 5.5291114) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5304892 5.5304892 5.5304892) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5304892 5.5304892 5.5304892) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5304892 5.5304892 5.5304892) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5304892 5.5304892 5.5304892) 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) = 0.18851184 estimated absolute RMS force accuracy = 2.3751205e-05 estimated relative force accuracy = 1.6494299e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.42 | 20.42 | 20.42 Mbytes Step v_fmax_eVperA v_E_eV v_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 4.2943427e-13 -4.6683131 -79340.254 -79340.254 -79340.254 -5.2168047e-10 3.9595094e-09 3.8297145e-09 -4.6683131 -79340.254 -79340.254 -79340.254 -5.2168047e-10 3.9595094e-09 3.8297145e-09 Loop time of 4.71e-07 on 1 procs for 0 steps with 24 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76892 ave 76892 max 76892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76892 Ave neighs/atom = 3203.8333 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 5.5318669999999992015 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 5.5318669999999992015 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 5.5318669999999992015 y final 0 5.5318669999999992015 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5318669999999992015 y final 0 5.5318669999999992015 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 5.5318669999999992015 y final 0 5.5318669999999992015 z final 0 5.5318669999999992015 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5318669999999992015 y final 0 5.5318669999999992015 z final 0 5.5318669999999992015 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5318669999999992015 y final 0 5.5318669999999992015 z final 0 5.5318669999999992015 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5318669999999992015 y final 0 5.5318669999999992015 z final 0 5.5318669999999992015 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.531867 5.5304892 5.5304892) with tilt (0 0 0) triclinic box = (0 0 0) to (5.531867 5.531867 5.5304892) with tilt (0 0 0) triclinic box = (0 0 0) to (5.531867 5.531867 5.531867) with tilt (0 0 0) triclinic box = (0 0 0) to (5.531867 5.531867 5.531867) with tilt (0 0 0) triclinic box = (0 0 0) to (5.531867 5.531867 5.531867) with tilt (0 0 0) triclinic box = (0 0 0) to (5.531867 5.531867 5.531867) 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) = 0.18850937 estimated absolute RMS force accuracy = 2.3745594e-05 estimated relative force accuracy = 1.6490402e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.42 | 20.42 | 20.42 Mbytes Step v_fmax_eVperA v_E_eV v_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 -4.6680592 -79804.331 -79804.331 -79804.331 -1.9227332e-09 -9.5475218e-09 -1.0857414e-08 -4.6680592 -79804.331 -79804.331 -79804.331 -1.9227332e-09 -9.5475218e-09 -1.0857414e-08 Loop time of 4.01e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76892 ave 76892 max 76892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76892 Ave neighs/atom = 3203.8333 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 5.5332447999999994082 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 5.5332447999999994082 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 5.5332447999999994082 y final 0 5.5332447999999994082 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5332447999999994082 y final 0 5.5332447999999994082 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 5.5332447999999994082 y final 0 5.5332447999999994082 z final 0 5.5332447999999994082 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5332447999999994082 y final 0 5.5332447999999994082 z final 0 5.5332447999999994082 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5332447999999994082 y final 0 5.5332447999999994082 z final 0 5.5332447999999994082 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5332447999999994082 y final 0 5.5332447999999994082 z final 0 5.5332447999999994082 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.5332448 5.531867 5.531867) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5332448 5.5332448 5.531867) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5332448 5.5332448 5.5332448) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5332448 5.5332448 5.5332448) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5332448 5.5332448 5.5332448) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5332448 5.5332448 5.5332448) 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) = 0.18850689 estimated absolute RMS force accuracy = 2.3739987e-05 estimated relative force accuracy = 1.6486508e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.42 | 20.42 | 20.42 Mbytes Step v_fmax_eVperA v_E_eV v_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 -4.667793 -80264.553 -80264.553 -80264.553 5.1055006e-10 -1.6024411e-08 -1.6587694e-08 -4.667793 -80264.553 -80264.553 -80264.553 5.1055006e-10 -1.6024411e-08 -1.6587694e-08 Loop time of 4.11e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76892 ave 76892 max 76892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76892 Ave neighs/atom = 3203.8333 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 5.534622600000000503 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 5.534622600000000503 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 5.534622600000000503 y final 0 5.534622600000000503 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.534622600000000503 y final 0 5.534622600000000503 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 5.534622600000000503 y final 0 5.534622600000000503 z final 0 5.534622600000000503 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.534622600000000503 y final 0 5.534622600000000503 z final 0 5.534622600000000503 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.534622600000000503 y final 0 5.534622600000000503 z final 0 5.534622600000000503 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.534622600000000503 y final 0 5.534622600000000503 z final 0 5.534622600000000503 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.5346226 5.5332448 5.5332448) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5346226 5.5346226 5.5332448) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5346226 5.5346226 5.5346226) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5346226 5.5346226 5.5346226) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5346226 5.5346226 5.5346226) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5346226 5.5346226 5.5346226) 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) = 0.18850441 estimated absolute RMS force accuracy = 2.3734384e-05 estimated relative force accuracy = 1.6482617e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.42 | 20.42 | 20.42 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.4735769e-13 -4.6675192 -80722.093 -80722.093 -80722.093 -2.1143678e-09 -7.2116358e-10 -1.0382421e-09 -4.6675192 -80722.093 -80722.093 -80722.093 -2.1143678e-09 -7.2116358e-10 -1.0382421e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76892 ave 76892 max 76892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76892 Ave neighs/atom = 3203.8333 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 5.5360003999999989333 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 5.5360003999999989333 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 5.5360003999999989333 y final 0 5.5360003999999989333 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5360003999999989333 y final 0 5.5360003999999989333 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 5.5360003999999989333 y final 0 5.5360003999999989333 z final 0 5.5360003999999989333 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5360003999999989333 y final 0 5.5360003999999989333 z final 0 5.5360003999999989333 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5360003999999989333 y final 0 5.5360003999999989333 z final 0 5.5360003999999989333 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5360003999999989333 y final 0 5.5360003999999989333 z final 0 5.5360003999999989333 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.5360004 5.5346226 5.5346226) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5360004 5.5360004 5.5346226) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5360004 5.5360004 5.5360004) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5360004 5.5360004 5.5360004) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5360004 5.5360004 5.5360004) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5360004 5.5360004 5.5360004) 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) = 0.18850194 estimated absolute RMS force accuracy = 2.3728786e-05 estimated relative force accuracy = 1.647873e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.42 | 20.42 | 20.42 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.8014036e-13 -4.6672625 -81181.602 -81181.602 -81181.602 1.6660183e-09 3.373626e-08 3.5653568e-08 -4.6672625 -81181.602 -81181.602 -81181.602 1.6660183e-09 3.373626e-08 3.5653568e-08 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 453.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76892 ave 76892 max 76892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76892 Ave neighs/atom = 3203.8333 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 5.5373782000000000281 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 5.5373782000000000281 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 5.5373782000000000281 y final 0 5.5373782000000000281 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5373782000000000281 y final 0 5.5373782000000000281 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 5.5373782000000000281 y final 0 5.5373782000000000281 z final 0 5.5373782000000000281 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5373782000000000281 y final 0 5.5373782000000000281 z final 0 5.5373782000000000281 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5373782000000000281 y final 0 5.5373782000000000281 z final 0 5.5373782000000000281 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5373782000000000281 y final 0 5.5373782000000000281 z final 0 5.5373782000000000281 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.5373782 5.5360004 5.5360004) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5373782 5.5373782 5.5360004) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5373782 5.5373782 5.5373782) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5373782 5.5373782 5.5373782) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5373782 5.5373782 5.5373782) with tilt (0 0 0) triclinic box = (0 0 0) to (5.5373782 5.5373782 5.5373782) 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) = 0.18849946 estimated absolute RMS force accuracy = 2.3723192e-05 estimated relative force accuracy = 1.6474845e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.42 | 20.42 | 20.42 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.1619152e-13 -4.666995 -81637.216 -81637.216 -81637.216 -3.4122627e-09 -8.6885855e-09 -8.112556e-09 -4.666995 -81637.216 -81637.216 -81637.216 -3.4122627e-09 -8.6885855e-09 -8.112556e-09 Loop time of 3.4e-07 on 1 procs for 0 steps with 24 atoms 294.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.4e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76892 ave 76892 max 76892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76892 Ave neighs/atom = 3203.8333 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 5.5387559999999993465 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 5.5387559999999993465 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 5.5387559999999993465 y final 0 5.5387559999999993465 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5387559999999993465 y final 0 5.5387559999999993465 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 5.5387559999999993465 y final 0 5.5387559999999993465 z final 0 5.5387559999999993465 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5387559999999993465 y final 0 5.5387559999999993465 z final 0 5.5387559999999993465 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5387559999999993465 y final 0 5.5387559999999993465 z final 0 5.5387559999999993465 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.5387559999999993465 y final 0 5.5387559999999993465 z final 0 5.5387559999999993465 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.538756 5.5373782 5.5373782) with tilt (0 0 0) triclinic box = (0 0 0) to (5.538756 5.538756 5.5373782) with tilt (0 0 0) triclinic box = (0 0 0) to (5.538756 5.538756 5.538756) with tilt (0 0 0) triclinic box = (0 0 0) to (5.538756 5.538756 5.538756) with tilt (0 0 0) triclinic box = (0 0 0) to (5.538756 5.538756 5.538756) with tilt (0 0 0) triclinic box = (0 0 0) to (5.538756 5.538756 5.538756) 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) = 0.18849699 estimated absolute RMS force accuracy = 2.3717602e-05 estimated relative force accuracy = 1.6470963e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.42 | 20.42 | 20.42 Mbytes Step v_fmax_eVperA v_E_eV v_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 6.4126482e-13 -4.6667161 -82089.285 -82089.285 -82089.285 -1.5228151e-09 1.3309062e-08 1.2714608e-08 -4.6667161 -82089.285 -82089.285 -82089.285 -1.5228151e-09 1.3309062e-08 1.2714608e-08 Loop time of 4.01e-07 on 1 procs for 0 steps with 24 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76892 ave 76892 max 76892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76892 Ave neighs/atom = 3203.8333 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 62480.614425495434261 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 5.4836439999999999628 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 5.4836439999999999628 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 5.4836439999999999628 y final 0 5.4836439999999999628 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 5.4836439999999999628 y final 0 5.4836439999999999628 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 5.4836439999999999628 y final 0 5.4836439999999999628 z final 0 5.4836439999999999628 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 5.4836439999999999628 y final 0 5.4836439999999999628 z final 0 5.4836439999999999628 xy final 0 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0 5.4836439999999999628 y final 0 5.4836439999999999628 z final 0 5.4836439999999999628 xy final 0 xz final 0 yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0 5.4836439999999999628 y final 0 5.4836439999999999628 z final 0 5.4836439999999999628 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.483644 5.538756 5.538756) with tilt (0 0 0) triclinic box = (0 0 0) to (5.483644 5.483644 5.538756) with tilt (0 0 0) triclinic box = (0 0 0) to (5.483644 5.483644 5.483644) with tilt (0 0 0) triclinic box = (0 0 0) to (5.483644 5.483644 5.483644) with tilt (0 0 0) triclinic box = (0 0 0) to (5.483644 5.483644 5.483644) with tilt (0 0 0) triclinic box = (0 0 0) to (5.483644 5.483644 5.483644) 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) = 0.18859643 estimated absolute RMS force accuracy = 2.3944549e-05 estimated relative force accuracy = 1.6628569e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 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) = 22.71 | 22.71 | 22.71 Mbytes Step v_fmax_eVperA v_E_eV v_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 -4.6762211 -62480.614 -62480.614 -62480.614 5.6659262e-10 7.7469406e-09 6.6197201e-09 -4.6762211 -62480.614 -62480.614 -62480.614 5.6659262e-10 7.7469406e-09 6.6197201e-09 224 0 -4.6864315 -6923.62 -6923.62 -6923.62 3.6136017e-09 1.1092335e-08 1.1730104e-08 -4.6864315 -6923.62 -6923.62 -6923.62 3.6136017e-09 1.1092335e-08 1.1730104e-08 Loop time of 0.652804 on 1 procs for 224 steps with 24 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -4.67622112333806 -4.68643145467819 -4.68643145467819 Force two-norm initial, final = 11.1379 1.1800215 Force max component initial, final = 6.4304696 0.68128575 Final line search alpha, max atom move = 1.433411e-07 9.765625e-08 Iterations, force evaluations = 224 240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57951 | 0.57951 | 0.57951 | 0.0 | 88.77 Bond | 9.2097e-05 | 9.2097e-05 | 9.2097e-05 | 0.0 | 0.01 Kspace | 0.0014261 | 0.0014261 | 0.0014261 | 0.0 | 0.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029716 | 0.029716 | 0.029716 | 0.0 | 4.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.727e-05 | 4.727e-05 | 4.727e-05 | 0.0 | 0.01 Other | | 0.04202 | | | 6.44 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77036 ave 77036 max 77036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77036 Ave neighs/atom = 3209.8333 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18881951 estimated absolute RMS force accuracy = 2.4471248e-05 estimated relative force accuracy = 1.6994341e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 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) = 20.46 | 20.46 | 20.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 224 1.8740565e-13 -4.6864314 -6923.6387 -6923.6387 -6923.6387 -1.6622805e-09 -8.8483703e-09 -9.1885174e-09 -4.6864314 -6923.6387 -6923.6387 -6923.6387 -1.6622805e-09 -8.8483703e-09 -9.1885174e-09 225 2.36966e-12 -4.6864314 -6923.6387 -6923.6387 -6923.6387 7.386848e-12 -9.7135281e-09 -7.7656462e-09 -4.6864314 -6923.6387 -6923.6387 -6923.6387 7.386848e-12 -9.7135281e-09 -7.7656462e-09 Loop time of 0.00778717 on 1 procs for 1 steps with 24 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -4.68643144553377 -4.68643144553377 -4.68643144553377 Force two-norm initial, final = 4.8551521e-13 4.425567e-12 Force max component initial, final = 1.8740565e-13 2.36966e-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 | 0.0073434 | 0.0073434 | 0.0073434 | 0.0 | 94.30 Bond | 1.082e-06 | 1.082e-06 | 1.082e-06 | 0.0 | 0.01 Kspace | 1.615e-05 | 1.615e-05 | 1.615e-05 | 0.0 | 0.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037521 | 0.00037521 | 0.00037521 | 0.0 | 4.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.135e-05 | | | 0.66 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83564 ave 83564 max 83564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83564 Ave neighs/atom = 3481.8333 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 0.060872732496856235551 variable xhi_orig string $(xhi) variable xhi_orig string 5.4227712675031174427 variable ylo_orig string $(ylo) variable ylo_orig string 0.060872732496855562478 variable yhi_orig string $(yhi) variable yhi_orig string 5.4227712675031174427 variable zlo_orig string $(zlo) variable zlo_orig string 0.060872732496859462137 variable zhi_orig string $(zhi) variable zhi_orig string 5.4227712675031147782 variable xy_orig string $(xy) variable xy_orig string -1.5943429412884726002e-15 variable xz_orig string $(xz) variable xz_orig string -1.3178810627062366742e-15 variable yz_orig string $(yz) variable yz_orig string 3.9661059089301375885e-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 0.060568368834371950904 $(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 0.060568368834371950904 5.3956574111656019355 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 0.060568368834371950904 5.3956574111656019355 y final 0.06056836883437128477 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060568368834371950904 5.3956574111656019355 y final 0.06056836883437128477 5.3956574111656019355 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060568368834371950904 5.3956574111656019355 y final 0.06056836883437128477 5.3956574111656019355 z final 0.060568368834375163612 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060568368834371950904 5.3956574111656019355 y final 0.06056836883437128477 5.3956574111656019355 z final 0.060568368834375163612 5.3956574111655992709 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060568368834371950904 5.3956574111656019355 y final 0.06056836883437128477 5.3956574111656019355 z final 0.060568368834375163612 5.3956574111655992709 xy final -1.5863712265820303279e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060568368834371950904 5.3956574111656019355 y final 0.06056836883437128477 5.3956574111656019355 z final 0.060568368834375163612 5.3956574111655992709 xy final -1.5863712265820303279e-15 xz final -1.3112916573927054031e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060568368834371950904 5.3956574111656019355 y final 0.06056836883437128477 5.3956574111656019355 z final 0.060568368834375163612 5.3956574111655992709 xy final -1.5863712265820303279e-15 xz final -1.3112916573927054031e-15 yz final 3.9462753793854869646e-16 remap Changing box ... triclinic box = (0.060568369 0.060872732 0.060872732) to (5.3956574 5.4227713 5.4227713) with tilt (-1.5943429e-15 -1.3178811e-15 3.9661059e-16) triclinic box = (0.060568369 0.060568369 0.060872732) to (5.3956574 5.3956574 5.4227713) with tilt (-1.5943429e-15 -1.3178811e-15 3.9661059e-16) triclinic box = (0.060568369 0.060568369 0.060568369) to (5.3956574 5.3956574 5.3956574) with tilt (-1.5943429e-15 -1.3178811e-15 3.9661059e-16) triclinic box = (0.060568369 0.060568369 0.060568369) to (5.3956574 5.3956574 5.3956574) with tilt (-1.5863712e-15 -1.3178811e-15 3.9661059e-16) triclinic box = (0.060568369 0.060568369 0.060568369) to (5.3956574 5.3956574 5.3956574) with tilt (-1.5863712e-15 -1.3112917e-15 3.9661059e-16) triclinic box = (0.060568369 0.060568369 0.060568369) to (5.3956574 5.3956574 5.3956574) with tilt (-1.5863712e-15 -1.3112917e-15 3.9462754e-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) = 0.18886928 estimated absolute RMS force accuracy = 2.4592145e-05 estimated relative force accuracy = 1.70783e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.46 | 20.46 | 20.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 225 4.2632564e-13 -4.6864089 7937.132 7937.132 7937.132 -2.9327853e-09 -1.9799137e-09 -1.848914e-09 -4.6864089 7937.132 7937.132 7937.132 -2.9327853e-09 -1.9799137e-09 -1.848914e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84716 ave 84716 max 84716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84716 Ave neighs/atom = 3529.8333 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 7937.1320345492495107 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 0.060583587017496165483 $(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 0.060583587017496165483 5.3970131039824771335 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 0.060583587017496165483 5.3970131039824771335 y final 0.060583587017495499349 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060583587017496165483 5.3970131039824771335 y final 0.060583587017495499349 5.3970131039824771335 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060583587017496165483 5.3970131039824771335 y final 0.060583587017495499349 5.3970131039824771335 z final 0.060583587017499378191 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060583587017496165483 5.3970131039824771335 y final 0.060583587017495499349 5.3970131039824771335 z final 0.060583587017499378191 5.397013103982474469 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060583587017496165483 5.3970131039824771335 y final 0.060583587017495499349 5.3970131039824771335 z final 0.060583587017499378191 5.397013103982474469 xy final -1.5867698123173522542e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060583587017496165483 5.3970131039824771335 y final 0.060583587017495499349 5.3970131039824771335 z final 0.060583587017499378191 5.397013103982474469 xy final -1.5867698123173522542e-15 xz final -1.3116211276583819666e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060583587017496165483 5.3970131039824771335 y final 0.060583587017495499349 5.3970131039824771335 z final 0.060583587017499378191 5.397013103982474469 xy final -1.5867698123173522542e-15 xz final -1.3116211276583819666e-15 yz final 3.9472669058627192e-16 remap Changing box ... triclinic box = (0.060583587 0.060568369 0.060568369) to (5.3970131 5.3956574 5.3956574) with tilt (-1.5863712e-15 -1.3112917e-15 3.9462754e-16) triclinic box = (0.060583587 0.060583587 0.060568369) to (5.3970131 5.3970131 5.3956574) with tilt (-1.5863712e-15 -1.3112917e-15 3.9462754e-16) triclinic box = (0.060583587 0.060583587 0.060583587) to (5.3970131 5.3970131 5.3970131) with tilt (-1.5863712e-15 -1.3112917e-15 3.9462754e-16) triclinic box = (0.060583587 0.060583587 0.060583587) to (5.3970131 5.3970131 5.3970131) with tilt (-1.5867698e-15 -1.3112917e-15 3.9462754e-16) triclinic box = (0.060583587 0.060583587 0.060583587) to (5.3970131 5.3970131 5.3970131) with tilt (-1.5867698e-15 -1.3116211e-15 3.9462754e-16) triclinic box = (0.060583587 0.060583587 0.060583587) to (5.3970131 5.3970131 5.3970131) with tilt (-1.5867698e-15 -1.3116211e-15 3.9472669e-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) = 0.18886679 estimated absolute RMS force accuracy = 2.4586057e-05 estimated relative force accuracy = 1.7074071e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.46 | 20.46 | 20.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 225 5.1159077e-13 -4.6864263 7171.3754 7171.3754 7171.3754 3.0466038e-09 1.9052613e-08 1.6633307e-08 -4.6864263 7171.3754 7171.3754 7171.3754 3.0466038e-09 1.9052613e-08 1.6633307e-08 Loop time of 4.11e-07 on 1 procs for 0 steps with 24 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83564 ave 83564 max 83564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83564 Ave neighs/atom = 3481.8333 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 7171.3753574941902116 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 0.060598805200620387001 $(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 0.060598805200620387001 5.3983687967993541079 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 0.060598805200620387001 5.3983687967993541079 y final 0.060598805200619713929 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060598805200620387001 5.3983687967993541079 y final 0.060598805200619713929 5.3983687967993541079 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060598805200620387001 5.3983687967993541079 y final 0.060598805200619713929 5.3983687967993541079 z final 0.060598805200623599709 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060598805200620387001 5.3983687967993541079 y final 0.060598805200619713929 5.3983687967993541079 z final 0.060598805200623599709 5.3983687967993514434 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060598805200620387001 5.3983687967993541079 y final 0.060598805200619713929 5.3983687967993541079 z final 0.060598805200623599709 5.3983687967993514434 xy final -1.5871683980526745749e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060598805200620387001 5.3983687967993541079 y final 0.060598805200619713929 5.3983687967993541079 z final 0.060598805200623599709 5.3983687967993514434 xy final -1.5871683980526745749e-15 xz final -1.3119505979240587274e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060598805200620387001 5.3983687967993541079 y final 0.060598805200619713929 5.3983687967993541079 z final 0.060598805200623599709 5.3983687967993514434 xy final -1.5871683980526745749e-15 xz final -1.3119505979240587274e-15 yz final 3.9482584323399519284e-16 remap Changing box ... triclinic box = (0.060598805 0.060583587 0.060583587) to (5.3983688 5.3970131 5.3970131) with tilt (-1.5867698e-15 -1.3116211e-15 3.9472669e-16) triclinic box = (0.060598805 0.060598805 0.060583587) to (5.3983688 5.3983688 5.3970131) with tilt (-1.5867698e-15 -1.3116211e-15 3.9472669e-16) triclinic box = (0.060598805 0.060598805 0.060598805) to (5.3983688 5.3983688 5.3983688) with tilt (-1.5867698e-15 -1.3116211e-15 3.9472669e-16) triclinic box = (0.060598805 0.060598805 0.060598805) to (5.3983688 5.3983688 5.3983688) with tilt (-1.5871684e-15 -1.3116211e-15 3.9472669e-16) triclinic box = (0.060598805 0.060598805 0.060598805) to (5.3983688 5.3983688 5.3983688) with tilt (-1.5871684e-15 -1.3119506e-15 3.9472669e-16) triclinic box = (0.060598805 0.060598805 0.060598805) to (5.3983688 5.3983688 5.3983688) with tilt (-1.5871684e-15 -1.3119506e-15 3.9482584e-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) = 0.18886429 estimated absolute RMS force accuracy = 2.4579973e-05 estimated relative force accuracy = 1.7069846e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.46 | 20.46 | 20.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 225 6.4659389e-13 -4.6864547 6403.0674 6403.0674 6403.0674 1.4767408e-09 3.8314222e-09 4.7801032e-09 -4.6864547 6403.0674 6403.0674 6403.0674 1.4767408e-09 3.8314222e-09 4.7801032e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83564 ave 83564 max 83564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83564 Ave neighs/atom = 3481.8333 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 6403.0674043259868995 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 0.060614023383744594642 $(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 0.060614023383744594642 5.399724489616229306 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 0.060614023383744594642 5.399724489616229306 y final 0.060614023383743928508 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060614023383744594642 5.399724489616229306 y final 0.060614023383743928508 5.399724489616229306 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060614023383744594642 5.399724489616229306 y final 0.060614023383743928508 5.399724489616229306 z final 0.060614023383747814289 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060614023383744594642 5.399724489616229306 y final 0.060614023383743928508 5.399724489616229306 z final 0.060614023383747814289 5.3997244896162266414 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060614023383744594642 5.399724489616229306 y final 0.060614023383743928508 5.399724489616229306 z final 0.060614023383747814289 5.3997244896162266414 xy final -1.5875669837879966983e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060614023383744594642 5.399724489616229306 y final 0.060614023383743928508 5.399724489616229306 z final 0.060614023383747814289 5.3997244896162266414 xy final -1.5875669837879966983e-15 xz final -1.312280068189735291e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060614023383744594642 5.399724489616229306 y final 0.060614023383743928508 5.399724489616229306 z final 0.060614023383747814289 5.3997244896162266414 xy final -1.5875669837879966983e-15 xz final -1.312280068189735291e-15 yz final 3.9492499588171846568e-16 remap Changing box ... triclinic box = (0.060614023 0.060598805 0.060598805) to (5.3997245 5.3983688 5.3983688) with tilt (-1.5871684e-15 -1.3119506e-15 3.9482584e-16) triclinic box = (0.060614023 0.060614023 0.060598805) to (5.3997245 5.3997245 5.3983688) with tilt (-1.5871684e-15 -1.3119506e-15 3.9482584e-16) triclinic box = (0.060614023 0.060614023 0.060614023) to (5.3997245 5.3997245 5.3997245) with tilt (-1.5871684e-15 -1.3119506e-15 3.9482584e-16) triclinic box = (0.060614023 0.060614023 0.060614023) to (5.3997245 5.3997245 5.3997245) with tilt (-1.587567e-15 -1.3119506e-15 3.9482584e-16) triclinic box = (0.060614023 0.060614023 0.060614023) to (5.3997245 5.3997245 5.3997245) with tilt (-1.587567e-15 -1.3122801e-15 3.9482584e-16) triclinic box = (0.060614023 0.060614023 0.060614023) to (5.3997245 5.3997245 5.3997245) with tilt (-1.587567e-15 -1.3122801e-15 3.94925e-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) = 0.1888618 estimated absolute RMS force accuracy = 2.4573894e-05 estimated relative force accuracy = 1.7065625e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.46 | 20.46 | 20.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 225 7.4962259e-13 -4.6864718 5640.3699 5640.3699 5640.3699 2.3668554e-09 7.3312074e-10 2.7053158e-09 -4.6864718 5640.3699 5640.3699 5640.3699 2.3668554e-09 7.3312074e-10 2.7053158e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83564 ave 83564 max 83564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83564 Ave neighs/atom = 3481.8333 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 5640.3698652087123264 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 0.060629241566868809221 $(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 0.060629241566868809221 5.4010801824331053922 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 0.060629241566868809221 5.4010801824331053922 y final 0.060629241566868143087 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060629241566868809221 5.4010801824331053922 y final 0.060629241566868143087 5.4010801824331053922 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060629241566868809221 5.4010801824331053922 y final 0.060629241566868143087 5.4010801824331053922 z final 0.060629241566872021929 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060629241566868809221 5.4010801824331053922 y final 0.060629241566868143087 5.4010801824331053922 z final 0.060629241566872021929 5.4010801824331027277 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060629241566868809221 5.4010801824331053922 y final 0.060629241566868143087 5.4010801824331053922 z final 0.060629241566872021929 5.4010801824331027277 xy final -1.5879655695233186246e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060629241566868809221 5.4010801824331053922 y final 0.060629241566868143087 5.4010801824331053922 z final 0.060629241566872021929 5.4010801824331027277 xy final -1.5879655695233186246e-15 xz final -1.3126095384554116573e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060629241566868809221 5.4010801824331053922 y final 0.060629241566868143087 5.4010801824331053922 z final 0.060629241566872021929 5.4010801824331027277 xy final -1.5879655695233186246e-15 xz final -1.3126095384554116573e-15 yz final 3.9502414852944168922e-16 remap Changing box ... triclinic box = (0.060629242 0.060614023 0.060614023) to (5.4010802 5.3997245 5.3997245) with tilt (-1.587567e-15 -1.3122801e-15 3.94925e-16) triclinic box = (0.060629242 0.060629242 0.060614023) to (5.4010802 5.4010802 5.3997245) with tilt (-1.587567e-15 -1.3122801e-15 3.94925e-16) triclinic box = (0.060629242 0.060629242 0.060629242) to (5.4010802 5.4010802 5.4010802) with tilt (-1.587567e-15 -1.3122801e-15 3.94925e-16) triclinic box = (0.060629242 0.060629242 0.060629242) to (5.4010802 5.4010802 5.4010802) with tilt (-1.5879656e-15 -1.3122801e-15 3.94925e-16) triclinic box = (0.060629242 0.060629242 0.060629242) to (5.4010802 5.4010802 5.4010802) with tilt (-1.5879656e-15 -1.3126095e-15 3.94925e-16) triclinic box = (0.060629242 0.060629242 0.060629242) to (5.4010802 5.4010802 5.4010802) with tilt (-1.5879656e-15 -1.3126095e-15 3.9502415e-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) = 0.18885931 estimated absolute RMS force accuracy = 2.4567819e-05 estimated relative force accuracy = 1.7061406e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.46 | 20.46 | 20.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 225 6.710188e-13 -4.6864806 4882.7549 4882.7549 4882.7549 2.2239063e-09 -4.3587138e-09 1.4984203e-11 -4.6864806 4882.7549 4882.7549 4882.7549 2.2239063e-09 -4.3587138e-09 1.4984203e-11 Loop time of 4.01e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83564 ave 83564 max 83564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83564 Ave neighs/atom = 3481.8333 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 4882.7548556715137238 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 0.0606444597499930238 $(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 0.0606444597499930238 5.4024358752499805902 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 0.0606444597499930238 5.4024358752499805902 y final 0.060644459749992350728 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.0606444597499930238 5.4024358752499805902 y final 0.060644459749992350728 5.4024358752499805902 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.0606444597499930238 5.4024358752499805902 y final 0.060644459749992350728 5.4024358752499805902 z final 0.060644459749996236508 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.0606444597499930238 5.4024358752499805902 y final 0.060644459749992350728 5.4024358752499805902 z final 0.060644459749996236508 5.4024358752499779257 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.0606444597499930238 5.4024358752499805902 y final 0.060644459749992350728 5.4024358752499805902 z final 0.060644459749996236508 5.4024358752499779257 xy final -1.5883641552586407481e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.0606444597499930238 5.4024358752499805902 y final 0.060644459749992350728 5.4024358752499805902 z final 0.060644459749996236508 5.4024358752499779257 xy final -1.5883641552586407481e-15 xz final -1.3129390087210882209e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.0606444597499930238 5.4024358752499805902 y final 0.060644459749992350728 5.4024358752499805902 z final 0.060644459749996236508 5.4024358752499779257 xy final -1.5883641552586407481e-15 xz final -1.3129390087210882209e-15 yz final 3.9512330117716496206e-16 remap Changing box ... triclinic box = (0.06064446 0.060629242 0.060629242) to (5.4024359 5.4010802 5.4010802) with tilt (-1.5879656e-15 -1.3126095e-15 3.9502415e-16) triclinic box = (0.06064446 0.06064446 0.060629242) to (5.4024359 5.4024359 5.4010802) with tilt (-1.5879656e-15 -1.3126095e-15 3.9502415e-16) triclinic box = (0.06064446 0.06064446 0.06064446) to (5.4024359 5.4024359 5.4024359) with tilt (-1.5879656e-15 -1.3126095e-15 3.9502415e-16) triclinic box = (0.06064446 0.06064446 0.06064446) to (5.4024359 5.4024359 5.4024359) with tilt (-1.5883642e-15 -1.3126095e-15 3.9502415e-16) triclinic box = (0.06064446 0.06064446 0.06064446) to (5.4024359 5.4024359 5.4024359) with tilt (-1.5883642e-15 -1.312939e-15 3.9502415e-16) triclinic box = (0.06064446 0.06064446 0.06064446) to (5.4024359 5.4024359 5.4024359) with tilt (-1.5883642e-15 -1.312939e-15 3.951233e-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) = 0.18885682 estimated absolute RMS force accuracy = 2.4561749e-05 estimated relative force accuracy = 1.7057191e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.46 | 20.46 | 20.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 225 7.2319928e-13 -4.6864991 4123.7841 4123.7841 4123.7841 -4.0906501e-09 -7.758073e-09 -3.6156407e-09 -4.6864991 4123.7841 4123.7841 4123.7841 -4.0906501e-09 -7.758073e-09 -3.6156407e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83564 ave 83564 max 83564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83564 Ave neighs/atom = 3481.8333 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 4123.7840744278755665 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 0.060659677933117245319 $(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 0.060659677933117245319 5.4037915680668566765 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 0.060659677933117245319 5.4037915680668566765 y final 0.060659677933116572246 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060659677933117245319 5.4037915680668566765 y final 0.060659677933116572246 5.4037915680668566765 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060659677933117245319 5.4037915680668566765 y final 0.060659677933116572246 5.4037915680668566765 z final 0.060659677933120458027 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060659677933117245319 5.4037915680668566765 y final 0.060659677933116572246 5.4037915680668566765 z final 0.060659677933120458027 5.4037915680668540119 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060659677933117245319 5.4037915680668566765 y final 0.060659677933116572246 5.4037915680668566765 z final 0.060659677933120458027 5.4037915680668540119 xy final -1.5887627409939630688e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060659677933117245319 5.4037915680668566765 y final 0.060659677933116572246 5.4037915680668566765 z final 0.060659677933120458027 5.4037915680668540119 xy final -1.5887627409939630688e-15 xz final -1.3132684789867649816e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060659677933117245319 5.4037915680668566765 y final 0.060659677933116572246 5.4037915680668566765 z final 0.060659677933120458027 5.4037915680668540119 xy final -1.5887627409939630688e-15 xz final -1.3132684789867649816e-15 yz final 3.952224538248882349e-16 remap Changing box ... triclinic box = (0.060659678 0.06064446 0.06064446) to (5.4037916 5.4024359 5.4024359) with tilt (-1.5883642e-15 -1.312939e-15 3.951233e-16) triclinic box = (0.060659678 0.060659678 0.06064446) to (5.4037916 5.4037916 5.4024359) with tilt (-1.5883642e-15 -1.312939e-15 3.951233e-16) triclinic box = (0.060659678 0.060659678 0.060659678) to (5.4037916 5.4037916 5.4037916) with tilt (-1.5883642e-15 -1.312939e-15 3.951233e-16) triclinic box = (0.060659678 0.060659678 0.060659678) to (5.4037916 5.4037916 5.4037916) with tilt (-1.5887627e-15 -1.312939e-15 3.951233e-16) triclinic box = (0.060659678 0.060659678 0.060659678) to (5.4037916 5.4037916 5.4037916) with tilt (-1.5887627e-15 -1.3132685e-15 3.951233e-16) triclinic box = (0.060659678 0.060659678 0.060659678) to (5.4037916 5.4037916 5.4037916) with tilt (-1.5887627e-15 -1.3132685e-15 3.9522245e-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) = 0.18885432 estimated absolute RMS force accuracy = 2.4555684e-05 estimated relative force accuracy = 1.7052979e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.46 | 20.46 | 20.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 225 8.3755225e-13 -4.6865102 3368.3023 3368.3023 3368.3023 2.6759519e-09 -1.2648716e-08 -1.2178776e-08 -4.6865102 3368.3023 3368.3023 3368.3023 2.6759519e-09 -1.2648716e-08 -1.2178776e-08 Loop time of 4e-07 on 1 procs for 0 steps with 24 atoms 250.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83564 ave 83564 max 83564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83564 Ave neighs/atom = 3481.8333 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 3368.3022834390499156 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 0.060674896116241452959 $(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 0.060674896116241452959 5.4051472608837327627 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 0.060674896116241452959 5.4051472608837327627 y final 0.060674896116240786825 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060674896116241452959 5.4051472608837327627 y final 0.060674896116240786825 5.4051472608837327627 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060674896116241452959 5.4051472608837327627 y final 0.060674896116240786825 5.4051472608837327627 z final 0.060674896116244672606 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060674896116241452959 5.4051472608837327627 y final 0.060674896116240786825 5.4051472608837327627 z final 0.060674896116244672606 5.4051472608837300982 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060674896116241452959 5.4051472608837327627 y final 0.060674896116240786825 5.4051472608837327627 z final 0.060674896116244672606 5.4051472608837300982 xy final -1.5891613267292851922e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060674896116241452959 5.4051472608837327627 y final 0.060674896116240786825 5.4051472608837327627 z final 0.060674896116244672606 5.4051472608837300982 xy final -1.5891613267292851922e-15 xz final -1.313597949252441348e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060674896116241452959 5.4051472608837327627 y final 0.060674896116240786825 5.4051472608837327627 z final 0.060674896116244672606 5.4051472608837300982 xy final -1.5891613267292851922e-15 xz final -1.313597949252441348e-15 yz final 3.9532160647261145844e-16 remap Changing box ... triclinic box = (0.060674896 0.060659678 0.060659678) to (5.4051473 5.4037916 5.4037916) with tilt (-1.5887627e-15 -1.3132685e-15 3.9522245e-16) triclinic box = (0.060674896 0.060674896 0.060659678) to (5.4051473 5.4051473 5.4037916) with tilt (-1.5887627e-15 -1.3132685e-15 3.9522245e-16) triclinic box = (0.060674896 0.060674896 0.060674896) to (5.4051473 5.4051473 5.4051473) with tilt (-1.5887627e-15 -1.3132685e-15 3.9522245e-16) triclinic box = (0.060674896 0.060674896 0.060674896) to (5.4051473 5.4051473 5.4051473) with tilt (-1.5891613e-15 -1.3132685e-15 3.9522245e-16) triclinic box = (0.060674896 0.060674896 0.060674896) to (5.4051473 5.4051473 5.4051473) with tilt (-1.5891613e-15 -1.3135979e-15 3.9522245e-16) triclinic box = (0.060674896 0.060674896 0.060674896) to (5.4051473 5.4051473 5.4051473) with tilt (-1.5891613e-15 -1.3135979e-15 3.9532161e-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) = 0.18885183 estimated absolute RMS force accuracy = 2.4549623e-05 estimated relative force accuracy = 1.704877e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.46 | 20.46 | 20.46 Mbytes Step v_fmax_eVperA v_E_eV v_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) 225 9.5412567e-13 -4.6865239 2616.0576 2616.0576 2616.0576 1.1973554e-09 -4.2692901e-09 -2.2759436e-09 -4.6865239 2616.0576 2616.0576 2616.0576 1.1973554e-09 -4.2692901e-09 -2.2759436e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83564 ave 83564 max 83564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83564 Ave neighs/atom = 3481.8333 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 2616.0575739324849565 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 0.060690114299365667538 $(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 0.060690114299365667538 5.4065029537006079607 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 0.060690114299365667538 5.4065029537006079607 y final 0.060690114299364994466 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060690114299365667538 5.4065029537006079607 y final 0.060690114299364994466 5.4065029537006079607 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060690114299365667538 5.4065029537006079607 y final 0.060690114299364994466 5.4065029537006079607 z final 0.060690114299368880246 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060690114299365667538 5.4065029537006079607 y final 0.060690114299364994466 5.4065029537006079607 z final 0.060690114299368880246 5.4065029537006052962 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060690114299365667538 5.4065029537006079607 y final 0.060690114299364994466 5.4065029537006079607 z final 0.060690114299368880246 5.4065029537006052962 xy final -1.5895599124646071185e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060690114299365667538 5.4065029537006079607 y final 0.060690114299364994466 5.4065029537006079607 z final 0.060690114299368880246 5.4065029537006052962 xy final -1.5895599124646071185e-15 xz final -1.3139274195181179115e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060690114299365667538 5.4065029537006079607 y final 0.060690114299364994466 5.4065029537006079607 z final 0.060690114299368880246 5.4065029537006052962 xy final -1.5895599124646071185e-15 xz final -1.3139274195181179115e-15 yz final 3.9542075912033473128e-16 remap Changing box ... triclinic box = (0.060690114 0.060674896 0.060674896) to (5.406503 5.4051473 5.4051473) with tilt (-1.5891613e-15 -1.3135979e-15 3.9532161e-16) triclinic box = (0.060690114 0.060690114 0.060674896) to (5.406503 5.406503 5.4051473) with tilt (-1.5891613e-15 -1.3135979e-15 3.9532161e-16) triclinic box = (0.060690114 0.060690114 0.060690114) to (5.406503 5.406503 5.406503) with tilt (-1.5891613e-15 -1.3135979e-15 3.9532161e-16) triclinic box = (0.060690114 0.060690114 0.060690114) to (5.406503 5.406503 5.406503) with tilt (-1.5895599e-15 -1.3135979e-15 3.9532161e-16) triclinic box = (0.060690114 0.060690114 0.060690114) to (5.406503 5.406503 5.406503) with tilt (-1.5895599e-15 -1.3139274e-15 3.9532161e-16) triclinic box = (0.060690114 0.060690114 0.060690114) to (5.406503 5.406503 5.406503) with tilt (-1.5895599e-15 -1.3139274e-15 3.9542076e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18884934 estimated absolute RMS force accuracy = 2.4543567e-05 estimated relative force accuracy = 1.7044564e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.46 | 20.46 | 20.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 225 1.0729195e-12 -4.6865088 1871.0209 1871.0209 1871.0209 2.9828879e-09 2.3851395e-08 2.6880596e-08 -4.6865088 1871.0209 1871.0209 1871.0209 2.9828879e-09 2.3851395e-08 2.6880596e-08 Loop time of 4.6e-07 on 1 procs for 0 steps with 24 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83564 ave 83564 max 83564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83564 Ave neighs/atom = 3481.8333 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 1871.0209380619414787 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 0.060705332482489882118 $(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 0.060705332482489882118 5.407858646517484047 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 0.060705332482489882118 5.407858646517484047 y final 0.060705332482489209045 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060705332482489882118 5.407858646517484047 y final 0.060705332482489209045 5.407858646517484047 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060705332482489882118 5.407858646517484047 y final 0.060705332482489209045 5.407858646517484047 z final 0.060705332482493094826 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060705332482489882118 5.407858646517484047 y final 0.060705332482489209045 5.407858646517484047 z final 0.060705332482493094826 5.4078586465174813824 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060705332482489882118 5.407858646517484047 y final 0.060705332482489209045 5.407858646517484047 z final 0.060705332482493094826 5.4078586465174813824 xy final -1.589958498199929242e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060705332482489882118 5.407858646517484047 y final 0.060705332482489209045 5.407858646517484047 z final 0.060705332482493094826 5.4078586465174813824 xy final -1.589958498199929242e-15 xz final -1.3142568897837944751e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060705332482489882118 5.407858646517484047 y final 0.060705332482489209045 5.407858646517484047 z final 0.060705332482493094826 5.4078586465174813824 xy final -1.589958498199929242e-15 xz final -1.3142568897837944751e-15 yz final 3.9551991176805795482e-16 remap Changing box ... triclinic box = (0.060705332 0.060690114 0.060690114) to (5.4078586 5.406503 5.406503) with tilt (-1.5895599e-15 -1.3139274e-15 3.9542076e-16) triclinic box = (0.060705332 0.060705332 0.060690114) to (5.4078586 5.4078586 5.406503) with tilt (-1.5895599e-15 -1.3139274e-15 3.9542076e-16) triclinic box = (0.060705332 0.060705332 0.060705332) to (5.4078586 5.4078586 5.4078586) with tilt (-1.5895599e-15 -1.3139274e-15 3.9542076e-16) triclinic box = (0.060705332 0.060705332 0.060705332) to (5.4078586 5.4078586 5.4078586) with tilt (-1.5899585e-15 -1.3139274e-15 3.9542076e-16) triclinic box = (0.060705332 0.060705332 0.060705332) to (5.4078586 5.4078586 5.4078586) with tilt (-1.5899585e-15 -1.3142569e-15 3.9542076e-16) triclinic box = (0.060705332 0.060705332 0.060705332) to (5.4078586 5.4078586 5.4078586) with tilt (-1.5899585e-15 -1.3142569e-15 3.9551991e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18884686 estimated absolute RMS force accuracy = 2.4537515e-05 estimated relative force accuracy = 1.7040361e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.46 | 20.46 | 20.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 225 1.1317614e-12 -4.6865158 1123.4492 1123.4492 1123.4492 4.3288661e-10 1.2149823e-08 1.2867593e-08 -4.6865158 1123.4492 1123.4492 1123.4492 4.3288661e-10 1.2149823e-08 1.2867593e-08 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83564 ave 83564 max 83564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83564 Ave neighs/atom = 3481.8333 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 1123.4492258373431923 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 0.060720550665614096697 $(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 0.060720550665614096697 5.4092143393343601332 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 0.060720550665614096697 5.4092143393343601332 y final 0.060720550665613423624 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060720550665614096697 5.4092143393343601332 y final 0.060720550665613423624 5.4092143393343601332 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060720550665614096697 5.4092143393343601332 y final 0.060720550665613423624 5.4092143393343601332 z final 0.060720550665617316344 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060720550665614096697 5.4092143393343601332 y final 0.060720550665613423624 5.4092143393343601332 z final 0.060720550665617316344 5.4092143393343574687 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060720550665614096697 5.4092143393343601332 y final 0.060720550665613423624 5.4092143393343601332 z final 0.060720550665617316344 5.4092143393343574687 xy final -1.5903570839352515627e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060720550665614096697 5.4092143393343601332 y final 0.060720550665613423624 5.4092143393343601332 z final 0.060720550665617316344 5.4092143393343574687 xy final -1.5903570839352515627e-15 xz final -1.3145863600494712359e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060720550665614096697 5.4092143393343601332 y final 0.060720550665613423624 5.4092143393343601332 z final 0.060720550665617316344 5.4092143393343574687 xy final -1.5903570839352515627e-15 xz final -1.3145863600494712359e-15 yz final 3.9561906441578122766e-16 remap Changing box ... triclinic box = (0.060720551 0.060705332 0.060705332) to (5.4092143 5.4078586 5.4078586) with tilt (-1.5899585e-15 -1.3142569e-15 3.9551991e-16) triclinic box = (0.060720551 0.060720551 0.060705332) to (5.4092143 5.4092143 5.4078586) with tilt (-1.5899585e-15 -1.3142569e-15 3.9551991e-16) triclinic box = (0.060720551 0.060720551 0.060720551) to (5.4092143 5.4092143 5.4092143) with tilt (-1.5899585e-15 -1.3142569e-15 3.9551991e-16) triclinic box = (0.060720551 0.060720551 0.060720551) to (5.4092143 5.4092143 5.4092143) with tilt (-1.5903571e-15 -1.3142569e-15 3.9551991e-16) triclinic box = (0.060720551 0.060720551 0.060720551) to (5.4092143 5.4092143 5.4092143) with tilt (-1.5903571e-15 -1.3145864e-15 3.9551991e-16) triclinic box = (0.060720551 0.060720551 0.060720551) to (5.4092143 5.4092143 5.4092143) with tilt (-1.5903571e-15 -1.3145864e-15 3.9561906e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18884437 estimated absolute RMS force accuracy = 2.4531468e-05 estimated relative force accuracy = 1.7036162e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.46 | 20.46 | 20.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 225 1.1939338e-12 -4.6865245 377.56781 377.56781 377.56781 6.8732103e-10 1.0453033e-08 8.2607749e-09 -4.6865245 377.56781 377.56781 377.56781 6.8732103e-10 1.0453033e-08 8.2607749e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83564 ave 83564 max 83564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83564 Ave neighs/atom = 3481.8333 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 377.5678078044348922 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 0.060735768848738311276 $(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 0.060735768848738311276 5.4105700321512353312 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 0.060735768848738311276 5.4105700321512353312 y final 0.060735768848737638204 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060735768848738311276 5.4105700321512353312 y final 0.060735768848737638204 5.4105700321512353312 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060735768848738311276 5.4105700321512353312 y final 0.060735768848737638204 5.4105700321512353312 z final 0.060735768848741530923 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060735768848738311276 5.4105700321512353312 y final 0.060735768848737638204 5.4105700321512353312 z final 0.060735768848741530923 5.4105700321512326667 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060735768848738311276 5.4105700321512353312 y final 0.060735768848737638204 5.4105700321512353312 z final 0.060735768848741530923 5.4105700321512326667 xy final -1.5907556696705734889e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060735768848738311276 5.4105700321512353312 y final 0.060735768848737638204 5.4105700321512353312 z final 0.060735768848741530923 5.4105700321512326667 xy final -1.5907556696705734889e-15 xz final -1.3149158303151476022e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060735768848738311276 5.4105700321512353312 y final 0.060735768848737638204 5.4105700321512353312 z final 0.060735768848741530923 5.4105700321512326667 xy final -1.5907556696705734889e-15 xz final -1.3149158303151476022e-15 yz final 3.957182170635045005e-16 remap Changing box ... triclinic box = (0.060735769 0.060720551 0.060720551) to (5.41057 5.4092143 5.4092143) with tilt (-1.5903571e-15 -1.3145864e-15 3.9561906e-16) triclinic box = (0.060735769 0.060735769 0.060720551) to (5.41057 5.41057 5.4092143) with tilt (-1.5903571e-15 -1.3145864e-15 3.9561906e-16) triclinic box = (0.060735769 0.060735769 0.060735769) to (5.41057 5.41057 5.41057) with tilt (-1.5903571e-15 -1.3145864e-15 3.9561906e-16) triclinic box = (0.060735769 0.060735769 0.060735769) to (5.41057 5.41057 5.41057) with tilt (-1.5907557e-15 -1.3145864e-15 3.9561906e-16) triclinic box = (0.060735769 0.060735769 0.060735769) to (5.41057 5.41057 5.41057) with tilt (-1.5907557e-15 -1.3149158e-15 3.9561906e-16) triclinic box = (0.060735769 0.060735769 0.060735769) to (5.41057 5.41057 5.41057) with tilt (-1.5907557e-15 -1.3149158e-15 3.9571822e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18884188 estimated absolute RMS force accuracy = 2.4525426e-05 estimated relative force accuracy = 1.7031966e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.46 | 20.46 | 20.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 225 1.2656542e-12 -4.6865234 -363.65388 -363.65388 -363.65388 3.4614023e-09 4.7975504e-09 3.0849929e-09 -4.6865234 -363.65388 -363.65388 -363.65388 3.4614023e-09 4.7975504e-09 3.0849929e-09 Loop time of 4.71e-07 on 1 procs for 0 steps with 24 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83564 ave 83564 max 83564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83564 Ave neighs/atom = 3481.8333 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 363.65388051867455488 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 0.060750987031862525856 $(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 0.060750987031862525856 5.4119257249681114175 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 0.060750987031862525856 5.4119257249681114175 y final 0.060750987031861852783 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060750987031862525856 5.4119257249681114175 y final 0.060750987031861852783 5.4119257249681114175 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060750987031862525856 5.4119257249681114175 y final 0.060750987031861852783 5.4119257249681114175 z final 0.060750987031865745502 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060750987031862525856 5.4119257249681114175 y final 0.060750987031861852783 5.4119257249681114175 z final 0.060750987031865745502 5.4119257249681087529 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060750987031862525856 5.4119257249681114175 y final 0.060750987031861852783 5.4119257249681114175 z final 0.060750987031865745502 5.4119257249681087529 xy final -1.5911542554058956124e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060750987031862525856 5.4119257249681114175 y final 0.060750987031861852783 5.4119257249681114175 z final 0.060750987031865745502 5.4119257249681087529 xy final -1.5911542554058956124e-15 xz final -1.3152453005808241658e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060750987031862525856 5.4119257249681114175 y final 0.060750987031861852783 5.4119257249681114175 z final 0.060750987031865745502 5.4119257249681087529 xy final -1.5911542554058956124e-15 xz final -1.3152453005808241658e-15 yz final 3.9581736971122772403e-16 remap Changing box ... triclinic box = (0.060750987 0.060735769 0.060735769) to (5.4119257 5.41057 5.41057) with tilt (-1.5907557e-15 -1.3149158e-15 3.9571822e-16) triclinic box = (0.060750987 0.060750987 0.060735769) to (5.4119257 5.4119257 5.41057) with tilt (-1.5907557e-15 -1.3149158e-15 3.9571822e-16) triclinic box = (0.060750987 0.060750987 0.060750987) to (5.4119257 5.4119257 5.4119257) with tilt (-1.5907557e-15 -1.3149158e-15 3.9571822e-16) triclinic box = (0.060750987 0.060750987 0.060750987) to (5.4119257 5.4119257 5.4119257) with tilt (-1.5911543e-15 -1.3149158e-15 3.9571822e-16) triclinic box = (0.060750987 0.060750987 0.060750987) to (5.4119257 5.4119257 5.4119257) with tilt (-1.5911543e-15 -1.3152453e-15 3.9571822e-16) triclinic box = (0.060750987 0.060750987 0.060750987) to (5.4119257 5.4119257 5.4119257) with tilt (-1.5911543e-15 -1.3152453e-15 3.9581737e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18883939 estimated absolute RMS force accuracy = 2.4519388e-05 estimated relative force accuracy = 1.7027772e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.46 | 20.46 | 20.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 225 1.3427037e-12 -4.6865111 -1100.7887 -1100.7887 -1100.7887 1.1124296e-09 -4.2331976e-09 -4.2663915e-09 -4.6865111 -1100.7887 -1100.7887 -1100.7887 1.1124296e-09 -4.2331976e-09 -4.2663915e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 24 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83564 ave 83564 max 83564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83564 Ave neighs/atom = 3481.8333 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 0.060766205214986733496 $(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 0.060766205214986733496 5.4132814177849866155 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 0.060766205214986733496 5.4132814177849866155 y final 0.060766205214986060423 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060766205214986733496 5.4132814177849866155 y final 0.060766205214986060423 5.4132814177849866155 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060766205214986733496 5.4132814177849866155 y final 0.060766205214986060423 5.4132814177849866155 z final 0.060766205214989953143 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060766205214986733496 5.4132814177849866155 y final 0.060766205214986060423 5.4132814177849866155 z final 0.060766205214989953143 5.413281417784983951 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060766205214986733496 5.4132814177849866155 y final 0.060766205214986060423 5.4132814177849866155 z final 0.060766205214989953143 5.413281417784983951 xy final -1.5915528411412177359e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060766205214986733496 5.4132814177849866155 y final 0.060766205214986060423 5.4132814177849866155 z final 0.060766205214989953143 5.413281417784983951 xy final -1.5915528411412177359e-15 xz final -1.3155747708465007293e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060766205214986733496 5.4132814177849866155 y final 0.060766205214986060423 5.4132814177849866155 z final 0.060766205214989953143 5.413281417784983951 xy final -1.5915528411412177359e-15 xz final -1.3155747708465007293e-15 yz final 3.9591652235895099688e-16 remap Changing box ... triclinic box = (0.060766205 0.060750987 0.060750987) to (5.4132814 5.4119257 5.4119257) with tilt (-1.5911543e-15 -1.3152453e-15 3.9581737e-16) triclinic box = (0.060766205 0.060766205 0.060750987) to (5.4132814 5.4132814 5.4119257) with tilt (-1.5911543e-15 -1.3152453e-15 3.9581737e-16) triclinic box = (0.060766205 0.060766205 0.060766205) to (5.4132814 5.4132814 5.4132814) with tilt (-1.5911543e-15 -1.3152453e-15 3.9581737e-16) triclinic box = (0.060766205 0.060766205 0.060766205) to (5.4132814 5.4132814 5.4132814) with tilt (-1.5915528e-15 -1.3152453e-15 3.9581737e-16) triclinic box = (0.060766205 0.060766205 0.060766205) to (5.4132814 5.4132814 5.4132814) with tilt (-1.5915528e-15 -1.3155748e-15 3.9581737e-16) triclinic box = (0.060766205 0.060766205 0.060766205) to (5.4132814 5.4132814 5.4132814) with tilt (-1.5915528e-15 -1.3155748e-15 3.9591652e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1888369 estimated absolute RMS force accuracy = 2.4513354e-05 estimated relative force accuracy = 1.7023582e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.46 | 20.46 | 20.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 225 1.4455104e-12 -4.6865185 -1839.4134 -1839.4134 -1839.4134 2.9867099e-09 -9.844586e-09 -1.1141945e-08 -4.6865185 -1839.4134 -1839.4134 -1839.4134 2.9867099e-09 -9.844586e-09 -1.1141945e-08 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83564 ave 83564 max 83564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83564 Ave neighs/atom = 3481.8333 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 0.060781423398110955014 $(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 0.060781423398110955014 5.4146371106018627017 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 0.060781423398110955014 5.4146371106018627017 y final 0.060781423398110281942 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060781423398110955014 5.4146371106018627017 y final 0.060781423398110281942 5.4146371106018627017 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060781423398110955014 5.4146371106018627017 y final 0.060781423398110281942 5.4146371106018627017 z final 0.060781423398114174661 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060781423398110955014 5.4146371106018627017 y final 0.060781423398110281942 5.4146371106018627017 z final 0.060781423398114174661 5.4146371106018600372 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060781423398110955014 5.4146371106018627017 y final 0.060781423398110281942 5.4146371106018627017 z final 0.060781423398114174661 5.4146371106018600372 xy final -1.5919514268765400566e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060781423398110955014 5.4146371106018627017 y final 0.060781423398110281942 5.4146371106018627017 z final 0.060781423398114174661 5.4146371106018600372 xy final -1.5919514268765400566e-15 xz final -1.3159042411121772929e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060781423398110955014 5.4146371106018627017 y final 0.060781423398110281942 5.4146371106018627017 z final 0.060781423398114174661 5.4146371106018600372 xy final -1.5919514268765400566e-15 xz final -1.3159042411121772929e-15 yz final 3.9601567500667426972e-16 remap Changing box ... triclinic box = (0.060781423 0.060766205 0.060766205) to (5.4146371 5.4132814 5.4132814) with tilt (-1.5915528e-15 -1.3155748e-15 3.9591652e-16) triclinic box = (0.060781423 0.060781423 0.060766205) to (5.4146371 5.4146371 5.4132814) with tilt (-1.5915528e-15 -1.3155748e-15 3.9591652e-16) triclinic box = (0.060781423 0.060781423 0.060781423) to (5.4146371 5.4146371 5.4146371) with tilt (-1.5915528e-15 -1.3155748e-15 3.9591652e-16) triclinic box = (0.060781423 0.060781423 0.060781423) to (5.4146371 5.4146371 5.4146371) with tilt (-1.5919514e-15 -1.3155748e-15 3.9591652e-16) triclinic box = (0.060781423 0.060781423 0.060781423) to (5.4146371 5.4146371 5.4146371) with tilt (-1.5919514e-15 -1.3159042e-15 3.9591652e-16) triclinic box = (0.060781423 0.060781423 0.060781423) to (5.4146371 5.4146371 5.4146371) with tilt (-1.5919514e-15 -1.3159042e-15 3.9601568e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18883442 estimated absolute RMS force accuracy = 2.4507326e-05 estimated relative force accuracy = 1.7019396e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.46 | 20.46 | 20.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 225 1.5385471e-12 -4.6865093 -2572.9049 -2572.9049 -2572.9049 -3.181913e-09 8.0415017e-09 5.9417781e-09 -4.6865093 -2572.9049 -2572.9049 -2572.9049 -3.181913e-09 8.0415017e-09 5.9417781e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83564 ave 83564 max 83564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83564 Ave neighs/atom = 3481.8333 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 0.060796641581235169594 $(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 0.060796641581235169594 5.415992803418738788 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 0.060796641581235169594 5.415992803418738788 y final 0.060796641581234496521 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060796641581235169594 5.415992803418738788 y final 0.060796641581234496521 5.415992803418738788 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060796641581235169594 5.415992803418738788 y final 0.060796641581234496521 5.415992803418738788 z final 0.06079664158123838924 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060796641581235169594 5.415992803418738788 y final 0.060796641581234496521 5.415992803418738788 z final 0.06079664158123838924 5.4159928034187361234 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060796641581235169594 5.415992803418738788 y final 0.060796641581234496521 5.415992803418738788 z final 0.06079664158123838924 5.4159928034187361234 xy final -1.5923500126118619828e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060796641581235169594 5.415992803418738788 y final 0.060796641581234496521 5.415992803418738788 z final 0.06079664158123838924 5.4159928034187361234 xy final -1.5923500126118619828e-15 xz final -1.3162337113778538564e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060796641581235169594 5.415992803418738788 y final 0.060796641581234496521 5.415992803418738788 z final 0.06079664158123838924 5.4159928034187361234 xy final -1.5923500126118619828e-15 xz final -1.3162337113778538564e-15 yz final 3.9611482765439749325e-16 remap Changing box ... triclinic box = (0.060796642 0.060781423 0.060781423) to (5.4159928 5.4146371 5.4146371) with tilt (-1.5919514e-15 -1.3159042e-15 3.9601568e-16) triclinic box = (0.060796642 0.060796642 0.060781423) to (5.4159928 5.4159928 5.4146371) with tilt (-1.5919514e-15 -1.3159042e-15 3.9601568e-16) triclinic box = (0.060796642 0.060796642 0.060796642) to (5.4159928 5.4159928 5.4159928) with tilt (-1.5919514e-15 -1.3159042e-15 3.9601568e-16) triclinic box = (0.060796642 0.060796642 0.060796642) to (5.4159928 5.4159928 5.4159928) with tilt (-1.59235e-15 -1.3159042e-15 3.9601568e-16) triclinic box = (0.060796642 0.060796642 0.060796642) to (5.4159928 5.4159928 5.4159928) with tilt (-1.59235e-15 -1.3162337e-15 3.9601568e-16) triclinic box = (0.060796642 0.060796642 0.060796642) to (5.4159928 5.4159928 5.4159928) with tilt (-1.59235e-15 -1.3162337e-15 3.9611483e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18883193 estimated absolute RMS force accuracy = 2.4501301e-05 estimated relative force accuracy = 1.7015212e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.46 | 20.46 | 20.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 225 1.6069368e-12 -4.6864938 -3303.0167 -3303.0167 -3303.0167 -3.0816673e-10 1.3156655e-08 1.529506e-08 -4.6864938 -3303.0167 -3303.0167 -3303.0167 -3.0816673e-10 1.3156655e-08 1.529506e-08 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83564 ave 83564 max 83564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83564 Ave neighs/atom = 3481.8333 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 0.060811859764359377234 $(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 0.060811859764359377234 5.417348496235613986 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 0.060811859764359377234 5.417348496235613986 y final 0.060811859764358704161 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060811859764359377234 5.417348496235613986 y final 0.060811859764358704161 5.417348496235613986 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060811859764359377234 5.417348496235613986 y final 0.060811859764358704161 5.417348496235613986 z final 0.06081185976436260382 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060811859764359377234 5.417348496235613986 y final 0.060811859764358704161 5.417348496235613986 z final 0.06081185976436260382 5.4173484962356113215 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060811859764359377234 5.417348496235613986 y final 0.060811859764358704161 5.417348496235613986 z final 0.06081185976436260382 5.4173484962356113215 xy final -1.5927485983471841063e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060811859764359377234 5.417348496235613986 y final 0.060811859764358704161 5.417348496235613986 z final 0.06081185976436260382 5.4173484962356113215 xy final -1.5927485983471841063e-15 xz final -1.31656318164353042e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060811859764359377234 5.417348496235613986 y final 0.060811859764358704161 5.417348496235613986 z final 0.06081185976436260382 5.4173484962356113215 xy final -1.5927485983471841063e-15 xz final -1.31656318164353042e-15 yz final 3.9621398030212076609e-16 remap Changing box ... triclinic box = (0.06081186 0.060796642 0.060796642) to (5.4173485 5.4159928 5.4159928) with tilt (-1.59235e-15 -1.3162337e-15 3.9611483e-16) triclinic box = (0.06081186 0.06081186 0.060796642) to (5.4173485 5.4173485 5.4159928) with tilt (-1.59235e-15 -1.3162337e-15 3.9611483e-16) triclinic box = (0.06081186 0.06081186 0.06081186) to (5.4173485 5.4173485 5.4173485) with tilt (-1.59235e-15 -1.3162337e-15 3.9611483e-16) triclinic box = (0.06081186 0.06081186 0.06081186) to (5.4173485 5.4173485 5.4173485) with tilt (-1.5927486e-15 -1.3162337e-15 3.9611483e-16) triclinic box = (0.06081186 0.06081186 0.06081186) to (5.4173485 5.4173485 5.4173485) with tilt (-1.5927486e-15 -1.3165632e-15 3.9611483e-16) triclinic box = (0.06081186 0.06081186 0.06081186) to (5.4173485 5.4173485 5.4173485) with tilt (-1.5927486e-15 -1.3165632e-15 3.9621398e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18882945 estimated absolute RMS force accuracy = 2.4495282e-05 estimated relative force accuracy = 1.7011032e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.46 | 20.46 | 20.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 225 1.7128521e-12 -4.6864875 -4032.129 -4032.129 -4032.129 -1.6436117e-09 2.1873309e-09 -1.5752988e-09 -4.6864875 -4032.129 -4032.129 -4032.129 -1.6436117e-09 2.1873309e-09 -1.5752988e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83564 ave 83564 max 83564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83564 Ave neighs/atom = 3481.8333 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 0.060827077947483591813 $(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 0.060827077947483591813 5.4187041890524900722 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 0.060827077947483591813 5.4187041890524900722 y final 0.060827077947482918741 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060827077947483591813 5.4187041890524900722 y final 0.060827077947482918741 5.4187041890524900722 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060827077947483591813 5.4187041890524900722 y final 0.060827077947482918741 5.4187041890524900722 z final 0.060827077947486818399 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060827077947483591813 5.4187041890524900722 y final 0.060827077947482918741 5.4187041890524900722 z final 0.060827077947486818399 5.4187041890524874077 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060827077947483591813 5.4187041890524900722 y final 0.060827077947482918741 5.4187041890524900722 z final 0.060827077947486818399 5.4187041890524874077 xy final -1.5931471840825062298e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060827077947483591813 5.4187041890524900722 y final 0.060827077947482918741 5.4187041890524900722 z final 0.060827077947486818399 5.4187041890524874077 xy final -1.5931471840825062298e-15 xz final -1.3168926519092069835e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060827077947483591813 5.4187041890524900722 y final 0.060827077947482918741 5.4187041890524900722 z final 0.060827077947486818399 5.4187041890524874077 xy final -1.5931471840825062298e-15 xz final -1.3168926519092069835e-15 yz final 3.9631313294984398963e-16 remap Changing box ... triclinic box = (0.060827078 0.06081186 0.06081186) to (5.4187042 5.4173485 5.4173485) with tilt (-1.5927486e-15 -1.3165632e-15 3.9621398e-16) triclinic box = (0.060827078 0.060827078 0.06081186) to (5.4187042 5.4187042 5.4173485) with tilt (-1.5927486e-15 -1.3165632e-15 3.9621398e-16) triclinic box = (0.060827078 0.060827078 0.060827078) to (5.4187042 5.4187042 5.4187042) with tilt (-1.5927486e-15 -1.3165632e-15 3.9621398e-16) triclinic box = (0.060827078 0.060827078 0.060827078) to (5.4187042 5.4187042 5.4187042) with tilt (-1.5931472e-15 -1.3165632e-15 3.9621398e-16) triclinic box = (0.060827078 0.060827078 0.060827078) to (5.4187042 5.4187042 5.4187042) with tilt (-1.5931472e-15 -1.3168927e-15 3.9621398e-16) triclinic box = (0.060827078 0.060827078 0.060827078) to (5.4187042 5.4187042 5.4187042) with tilt (-1.5931472e-15 -1.3168927e-15 3.9631313e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18882696 estimated absolute RMS force accuracy = 2.4489267e-05 estimated relative force accuracy = 1.7006854e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.46 | 20.46 | 20.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 225 1.7990054e-12 -4.6864767 -4759.1664 -4759.1664 -4759.1664 7.7639142e-11 -4.1743283e-10 3.3566623e-09 -4.6864767 -4759.1664 -4759.1664 -4759.1664 7.7639142e-11 -4.1743283e-10 3.3566623e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83564 ave 83564 max 83564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83564 Ave neighs/atom = 3481.8333 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 0.060842296130607813331 $(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 0.060842296130607813331 5.4200598818693661585 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 0.060842296130607813331 5.4200598818693661585 y final 0.060842296130607140259 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060842296130607813331 5.4200598818693661585 y final 0.060842296130607140259 5.4200598818693661585 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060842296130607813331 5.4200598818693661585 y final 0.060842296130607140259 5.4200598818693661585 z final 0.060842296130611032978 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060842296130607813331 5.4200598818693661585 y final 0.060842296130607140259 5.4200598818693661585 z final 0.060842296130611032978 5.4200598818693634939 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060842296130607813331 5.4200598818693661585 y final 0.060842296130607140259 5.4200598818693661585 z final 0.060842296130611032978 5.4200598818693634939 xy final -1.5935457698178283533e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060842296130607813331 5.4200598818693661585 y final 0.060842296130607140259 5.4200598818693661585 z final 0.060842296130611032978 5.4200598818693634939 xy final -1.5935457698178283533e-15 xz final -1.3172221221748835471e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060842296130607813331 5.4200598818693661585 y final 0.060842296130607140259 5.4200598818693661585 z final 0.060842296130611032978 5.4200598818693634939 xy final -1.5935457698178283533e-15 xz final -1.3172221221748835471e-15 yz final 3.9641228559756726247e-16 remap Changing box ... triclinic box = (0.060842296 0.060827078 0.060827078) to (5.4200599 5.4187042 5.4187042) with tilt (-1.5931472e-15 -1.3168927e-15 3.9631313e-16) triclinic box = (0.060842296 0.060842296 0.060827078) to (5.4200599 5.4200599 5.4187042) with tilt (-1.5931472e-15 -1.3168927e-15 3.9631313e-16) triclinic box = (0.060842296 0.060842296 0.060842296) to (5.4200599 5.4200599 5.4200599) with tilt (-1.5931472e-15 -1.3168927e-15 3.9631313e-16) triclinic box = (0.060842296 0.060842296 0.060842296) to (5.4200599 5.4200599 5.4200599) with tilt (-1.5935458e-15 -1.3168927e-15 3.9631313e-16) triclinic box = (0.060842296 0.060842296 0.060842296) to (5.4200599 5.4200599 5.4200599) with tilt (-1.5935458e-15 -1.3172221e-15 3.9631313e-16) triclinic box = (0.060842296 0.060842296 0.060842296) to (5.4200599 5.4200599 5.4200599) with tilt (-1.5935458e-15 -1.3172221e-15 3.9641229e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18882448 estimated absolute RMS force accuracy = 2.4483256e-05 estimated relative force accuracy = 1.700268e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.46 | 20.46 | 20.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 225 1.8751667e-12 -4.6864619 -5483.1649 -5483.1649 -5483.1649 -8.016184e-10 4.4643991e-09 7.0123218e-09 -4.6864619 -5483.1649 -5483.1649 -5483.1649 -8.016184e-10 4.4643991e-09 7.0123218e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 24 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83564 ave 83564 max 83564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83564 Ave neighs/atom = 3481.8333 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 0.060857514313732020972 $(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 0.060857514313732020972 5.4214155746862422447 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 0.060857514313732020972 5.4214155746862422447 y final 0.060857514313731347899 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060857514313732020972 5.4214155746862422447 y final 0.060857514313731347899 5.4214155746862422447 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060857514313732020972 5.4214155746862422447 y final 0.060857514313731347899 5.4214155746862422447 z final 0.060857514313735247558 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060857514313732020972 5.4214155746862422447 y final 0.060857514313731347899 5.4214155746862422447 z final 0.060857514313735247558 5.4214155746862395802 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060857514313732020972 5.4214155746862422447 y final 0.060857514313731347899 5.4214155746862422447 z final 0.060857514313735247558 5.4214155746862395802 xy final -1.5939443555531504767e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060857514313732020972 5.4214155746862422447 y final 0.060857514313731347899 5.4214155746862422447 z final 0.060857514313735247558 5.4214155746862395802 xy final -1.5939443555531504767e-15 xz final -1.3175515924405601107e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060857514313732020972 5.4214155746862422447 y final 0.060857514313731347899 5.4214155746862422447 z final 0.060857514313735247558 5.4214155746862395802 xy final -1.5939443555531504767e-15 xz final -1.3175515924405601107e-15 yz final 3.9651143824529053531e-16 remap Changing box ... triclinic box = (0.060857514 0.060842296 0.060842296) to (5.4214156 5.4200599 5.4200599) with tilt (-1.5935458e-15 -1.3172221e-15 3.9641229e-16) triclinic box = (0.060857514 0.060857514 0.060842296) to (5.4214156 5.4214156 5.4200599) with tilt (-1.5935458e-15 -1.3172221e-15 3.9641229e-16) triclinic box = (0.060857514 0.060857514 0.060857514) to (5.4214156 5.4214156 5.4214156) with tilt (-1.5935458e-15 -1.3172221e-15 3.9641229e-16) triclinic box = (0.060857514 0.060857514 0.060857514) to (5.4214156 5.4214156 5.4214156) with tilt (-1.5939444e-15 -1.3172221e-15 3.9641229e-16) triclinic box = (0.060857514 0.060857514 0.060857514) to (5.4214156 5.4214156 5.4214156) with tilt (-1.5939444e-15 -1.3175516e-15 3.9641229e-16) triclinic box = (0.060857514 0.060857514 0.060857514) to (5.4214156 5.4214156 5.4214156) with tilt (-1.5939444e-15 -1.3175516e-15 3.9651144e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18882199 estimated absolute RMS force accuracy = 2.447725e-05 estimated relative force accuracy = 1.6998509e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.46 | 20.46 | 20.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 225 1.9566571e-12 -4.6864367 -6202.5271 -6202.5271 -6202.5271 -3.5553877e-10 -3.1110774e-09 -6.1878641e-10 -4.6864367 -6202.5271 -6202.5271 -6202.5271 -3.5553877e-10 -3.1110774e-09 -6.1878641e-10 Loop time of 3.91e-07 on 1 procs for 0 steps with 24 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.91e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83564 ave 83564 max 83564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83564 Ave neighs/atom = 3481.8333 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 0.060872732496856235551 $(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 0.060872732496856235551 5.4227712675031174427 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 0.060872732496856235551 5.4227712675031174427 y final 0.060872732496855562478 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060872732496856235551 5.4227712675031174427 y final 0.060872732496855562478 5.4227712675031174427 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060872732496856235551 5.4227712675031174427 y final 0.060872732496855562478 5.4227712675031174427 z final 0.060872732496859462137 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060872732496856235551 5.4227712675031174427 y final 0.060872732496855562478 5.4227712675031174427 z final 0.060872732496859462137 5.4227712675031147782 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060872732496856235551 5.4227712675031174427 y final 0.060872732496855562478 5.4227712675031174427 z final 0.060872732496859462137 5.4227712675031147782 xy final -1.5943429412884726002e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060872732496856235551 5.4227712675031174427 y final 0.060872732496855562478 5.4227712675031174427 z final 0.060872732496859462137 5.4227712675031147782 xy final -1.5943429412884726002e-15 xz final -1.3178810627062366742e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060872732496856235551 5.4227712675031174427 y final 0.060872732496855562478 5.4227712675031174427 z final 0.060872732496859462137 5.4227712675031147782 xy final -1.5943429412884726002e-15 xz final -1.3178810627062366742e-15 yz final 3.9661059089301375885e-16 remap Changing box ... triclinic box = (0.060872732 0.060857514 0.060857514) to (5.4227713 5.4214156 5.4214156) with tilt (-1.5939444e-15 -1.3175516e-15 3.9651144e-16) triclinic box = (0.060872732 0.060872732 0.060857514) to (5.4227713 5.4227713 5.4214156) with tilt (-1.5939444e-15 -1.3175516e-15 3.9651144e-16) triclinic box = (0.060872732 0.060872732 0.060872732) to (5.4227713 5.4227713 5.4227713) with tilt (-1.5939444e-15 -1.3175516e-15 3.9651144e-16) triclinic box = (0.060872732 0.060872732 0.060872732) to (5.4227713 5.4227713 5.4227713) with tilt (-1.5943429e-15 -1.3175516e-15 3.9651144e-16) triclinic box = (0.060872732 0.060872732 0.060872732) to (5.4227713 5.4227713 5.4227713) with tilt (-1.5943429e-15 -1.3178811e-15 3.9651144e-16) triclinic box = (0.060872732 0.060872732 0.060872732) to (5.4227713 5.4227713 5.4227713) with tilt (-1.5943429e-15 -1.3178811e-15 3.9661059e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18881951 estimated absolute RMS force accuracy = 2.4471248e-05 estimated relative force accuracy = 1.6994341e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.46 | 20.46 | 20.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 225 1.9624302e-12 -4.6864314 -6923.6387 -6923.6387 -6923.6387 -1.2892209e-10 -9.7227e-09 -8.8520475e-09 -4.6864314 -6923.6387 -6923.6387 -6923.6387 -1.2892209e-10 -9.7227e-09 -8.8520475e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 24 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83564 ave 83564 max 83564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83564 Ave neighs/atom = 3481.8333 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 0.060887950679980457069 $(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 0.060887950679980457069 5.424126960319993529 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 0.060887950679980457069 5.424126960319993529 y final 0.060887950679979783997 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060887950679980457069 5.424126960319993529 y final 0.060887950679979783997 5.424126960319993529 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060887950679980457069 5.424126960319993529 y final 0.060887950679979783997 5.424126960319993529 z final 0.060887950679983683655 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060887950679980457069 5.424126960319993529 y final 0.060887950679979783997 5.424126960319993529 z final 0.060887950679983683655 5.4241269603199908644 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060887950679980457069 5.424126960319993529 y final 0.060887950679979783997 5.424126960319993529 z final 0.060887950679983683655 5.4241269603199908644 xy final -1.5947415270237949209e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060887950679980457069 5.424126960319993529 y final 0.060887950679979783997 5.424126960319993529 z final 0.060887950679983683655 5.4241269603199908644 xy final -1.5947415270237949209e-15 xz final -1.318210532971913435e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060887950679980457069 5.424126960319993529 y final 0.060887950679979783997 5.424126960319993529 z final 0.060887950679983683655 5.4241269603199908644 xy final -1.5947415270237949209e-15 xz final -1.318210532971913435e-15 yz final 3.9670974354073703169e-16 remap Changing box ... triclinic box = (0.060887951 0.060872732 0.060872732) to (5.424127 5.4227713 5.4227713) with tilt (-1.5943429e-15 -1.3178811e-15 3.9661059e-16) triclinic box = (0.060887951 0.060887951 0.060872732) to (5.424127 5.424127 5.4227713) with tilt (-1.5943429e-15 -1.3178811e-15 3.9661059e-16) triclinic box = (0.060887951 0.060887951 0.060887951) to (5.424127 5.424127 5.424127) with tilt (-1.5943429e-15 -1.3178811e-15 3.9661059e-16) triclinic box = (0.060887951 0.060887951 0.060887951) to (5.424127 5.424127 5.424127) with tilt (-1.5947415e-15 -1.3178811e-15 3.9661059e-16) triclinic box = (0.060887951 0.060887951 0.060887951) to (5.424127 5.424127 5.424127) with tilt (-1.5947415e-15 -1.3182105e-15 3.9661059e-16) triclinic box = (0.060887951 0.060887951 0.060887951) to (5.424127 5.424127 5.424127) with tilt (-1.5947415e-15 -1.3182105e-15 3.9670974e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18881703 estimated absolute RMS force accuracy = 2.4465251e-05 estimated relative force accuracy = 1.6990177e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.46 | 20.46 | 20.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 225 2.0541346e-12 -4.6864002 -7638.1998 -7638.1998 -7638.1998 -1.1416909e-09 -1.349634e-08 -1.3147489e-08 -4.6864002 -7638.1998 -7638.1998 -7638.1998 -1.1416909e-09 -1.349634e-08 -1.3147489e-08 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83564 ave 83564 max 83564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83564 Ave neighs/atom = 3481.8333 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 0.060903168863104657771 $(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 0.060903168863104657771 5.425482653136868727 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 0.060903168863104657771 5.425482653136868727 y final 0.060903168863103984698 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060903168863104657771 5.425482653136868727 y final 0.060903168863103984698 5.425482653136868727 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060903168863104657771 5.425482653136868727 y final 0.060903168863103984698 5.425482653136868727 z final 0.060903168863107891295 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060903168863104657771 5.425482653136868727 y final 0.060903168863103984698 5.425482653136868727 z final 0.060903168863107891295 5.4254826531368660625 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060903168863104657771 5.425482653136868727 y final 0.060903168863103984698 5.425482653136868727 z final 0.060903168863107891295 5.4254826531368660625 xy final -1.5951401127591168472e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060903168863104657771 5.425482653136868727 y final 0.060903168863103984698 5.425482653136868727 z final 0.060903168863107891295 5.4254826531368660625 xy final -1.5951401127591168472e-15 xz final -1.3185400032375898013e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060903168863104657771 5.425482653136868727 y final 0.060903168863103984698 5.425482653136868727 z final 0.060903168863107891295 5.4254826531368660625 xy final -1.5951401127591168472e-15 xz final -1.3185400032375898013e-15 yz final 3.9680889618846025523e-16 remap Changing box ... triclinic box = (0.060903169 0.060887951 0.060887951) to (5.4254827 5.424127 5.424127) with tilt (-1.5947415e-15 -1.3182105e-15 3.9670974e-16) triclinic box = (0.060903169 0.060903169 0.060887951) to (5.4254827 5.4254827 5.424127) with tilt (-1.5947415e-15 -1.3182105e-15 3.9670974e-16) triclinic box = (0.060903169 0.060903169 0.060903169) to (5.4254827 5.4254827 5.4254827) with tilt (-1.5947415e-15 -1.3182105e-15 3.9670974e-16) triclinic box = (0.060903169 0.060903169 0.060903169) to (5.4254827 5.4254827 5.4254827) with tilt (-1.5951401e-15 -1.3182105e-15 3.9670974e-16) triclinic box = (0.060903169 0.060903169 0.060903169) to (5.4254827 5.4254827 5.4254827) with tilt (-1.5951401e-15 -1.31854e-15 3.9670974e-16) triclinic box = (0.060903169 0.060903169 0.060903169) to (5.4254827 5.4254827 5.4254827) with tilt (-1.5951401e-15 -1.31854e-15 3.968089e-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 = 2.4459259e-05 estimated relative force accuracy = 1.6986015e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.46 | 20.46 | 20.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 225 2.1669333e-12 -4.6863744 -8351.1014 -8351.1014 -8351.1014 -1.6795723e-09 6.4513204e-09 5.3245455e-09 -4.6863744 -8351.1014 -8351.1014 -8351.1014 -1.6795723e-09 6.4513204e-09 5.3245455e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83564 ave 83564 max 83564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83564 Ave neighs/atom = 3481.8333 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 0.060918387046228879289 $(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 0.060918387046228879289 5.4268383459537448132 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 0.060918387046228879289 5.4268383459537448132 y final 0.060918387046228206216 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060918387046228879289 5.4268383459537448132 y final 0.060918387046228206216 5.4268383459537448132 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060918387046228879289 5.4268383459537448132 y final 0.060918387046228206216 5.4268383459537448132 z final 0.060918387046232105875 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060918387046228879289 5.4268383459537448132 y final 0.060918387046228206216 5.4268383459537448132 z final 0.060918387046232105875 5.4268383459537421487 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060918387046228879289 5.4268383459537448132 y final 0.060918387046228206216 5.4268383459537448132 z final 0.060918387046232105875 5.4268383459537421487 xy final -1.5955386984944389706e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060918387046228879289 5.4268383459537448132 y final 0.060918387046228206216 5.4268383459537448132 z final 0.060918387046232105875 5.4268383459537421487 xy final -1.5955386984944389706e-15 xz final -1.3188694735032663649e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060918387046228879289 5.4268383459537448132 y final 0.060918387046228206216 5.4268383459537448132 z final 0.060918387046232105875 5.4268383459537421487 xy final -1.5955386984944389706e-15 xz final -1.3188694735032663649e-15 yz final 3.9690804883618352807e-16 remap Changing box ... triclinic box = (0.060918387 0.060903169 0.060903169) to (5.4268383 5.4254827 5.4254827) with tilt (-1.5951401e-15 -1.31854e-15 3.968089e-16) triclinic box = (0.060918387 0.060918387 0.060903169) to (5.4268383 5.4268383 5.4254827) with tilt (-1.5951401e-15 -1.31854e-15 3.968089e-16) triclinic box = (0.060918387 0.060918387 0.060918387) to (5.4268383 5.4268383 5.4268383) with tilt (-1.5951401e-15 -1.31854e-15 3.968089e-16) triclinic box = (0.060918387 0.060918387 0.060918387) to (5.4268383 5.4268383 5.4268383) with tilt (-1.5955387e-15 -1.31854e-15 3.968089e-16) triclinic box = (0.060918387 0.060918387 0.060918387) to (5.4268383 5.4268383 5.4268383) with tilt (-1.5955387e-15 -1.3188695e-15 3.968089e-16) triclinic box = (0.060918387 0.060918387 0.060918387) to (5.4268383 5.4268383 5.4268383) with tilt (-1.5955387e-15 -1.3188695e-15 3.9690805e-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 = 2.4453271e-05 estimated relative force accuracy = 1.6981857e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.46 | 20.46 | 20.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 225 2.1966873e-12 -4.6863494 -9062.465 -9062.465 -9062.465 8.6186914e-10 3.6375343e-08 3.5864298e-08 -4.6863494 -9062.465 -9062.465 -9062.465 8.6186914e-10 3.6375343e-08 3.5864298e-08 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83564 ave 83564 max 83564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83564 Ave neighs/atom = 3481.8333 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 0.060933605229353086929 $(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 0.060933605229353086929 5.4281940387706200113 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 0.060933605229353086929 5.4281940387706200113 y final 0.060933605229352413857 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060933605229353086929 5.4281940387706200113 y final 0.060933605229352413857 5.4281940387706200113 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060933605229353086929 5.4281940387706200113 y final 0.060933605229352413857 5.4281940387706200113 z final 0.060933605229356313515 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060933605229353086929 5.4281940387706200113 y final 0.060933605229352413857 5.4281940387706200113 z final 0.060933605229356313515 5.4281940387706173468 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060933605229353086929 5.4281940387706200113 y final 0.060933605229352413857 5.4281940387706200113 z final 0.060933605229356313515 5.4281940387706173468 xy final -1.5959372842297608969e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060933605229353086929 5.4281940387706200113 y final 0.060933605229352413857 5.4281940387706200113 z final 0.060933605229356313515 5.4281940387706173468 xy final -1.5959372842297608969e-15 xz final -1.3191989437689427312e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060933605229353086929 5.4281940387706200113 y final 0.060933605229352413857 5.4281940387706200113 z final 0.060933605229356313515 5.4281940387706173468 xy final -1.5959372842297608969e-15 xz final -1.3191989437689427312e-15 yz final 3.970072014839067516e-16 remap Changing box ... triclinic box = (0.060933605 0.060918387 0.060918387) to (5.428194 5.4268383 5.4268383) with tilt (-1.5955387e-15 -1.3188695e-15 3.9690805e-16) triclinic box = (0.060933605 0.060933605 0.060918387) to (5.428194 5.428194 5.4268383) with tilt (-1.5955387e-15 -1.3188695e-15 3.9690805e-16) triclinic box = (0.060933605 0.060933605 0.060933605) to (5.428194 5.428194 5.428194) with tilt (-1.5955387e-15 -1.3188695e-15 3.9690805e-16) triclinic box = (0.060933605 0.060933605 0.060933605) to (5.428194 5.428194 5.428194) with tilt (-1.5959373e-15 -1.3188695e-15 3.9690805e-16) triclinic box = (0.060933605 0.060933605 0.060933605) to (5.428194 5.428194 5.428194) with tilt (-1.5959373e-15 -1.3191989e-15 3.9690805e-16) triclinic box = (0.060933605 0.060933605 0.060933605) to (5.428194 5.428194 5.428194) with tilt (-1.5959373e-15 -1.3191989e-15 3.970072e-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 = 2.4447287e-05 estimated relative force accuracy = 1.6977702e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.46 | 20.46 | 20.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 225 2.3170355e-12 -4.6863231 -9770.9202 -9770.9202 -9770.9202 1.7468738e-09 -8.2562616e-09 -8.4771267e-09 -4.6863231 -9770.9202 -9770.9202 -9770.9202 1.7468738e-09 -8.2562616e-09 -8.4771267e-09 Loop time of 3.91e-07 on 1 procs for 0 steps with 24 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.91e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83564 ave 83564 max 83564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83564 Ave neighs/atom = 3481.8333 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 0.060948823412477301509 $(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 0.060948823412477301509 5.4295497315874960975 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 0.060948823412477301509 5.4295497315874960975 y final 0.060948823412476628436 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060948823412477301509 5.4295497315874960975 y final 0.060948823412476628436 5.4295497315874960975 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060948823412477301509 5.4295497315874960975 y final 0.060948823412476628436 5.4295497315874960975 z final 0.060948823412480535033 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060948823412477301509 5.4295497315874960975 y final 0.060948823412476628436 5.4295497315874960975 z final 0.060948823412480535033 5.429549731587493433 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060948823412477301509 5.4295497315874960975 y final 0.060948823412476628436 5.4295497315874960975 z final 0.060948823412480535033 5.429549731587493433 xy final -1.5963358699650832176e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060948823412477301509 5.4295497315874960975 y final 0.060948823412476628436 5.4295497315874960975 z final 0.060948823412480535033 5.429549731587493433 xy final -1.5963358699650832176e-15 xz final -1.319528414034619492e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060948823412477301509 5.4295497315874960975 y final 0.060948823412476628436 5.4295497315874960975 z final 0.060948823412480535033 5.429549731587493433 xy final -1.5963358699650832176e-15 xz final -1.319528414034619492e-15 yz final 3.9710635413163002445e-16 remap Changing box ... triclinic box = (0.060948823 0.060933605 0.060933605) to (5.4295497 5.428194 5.428194) with tilt (-1.5959373e-15 -1.3191989e-15 3.970072e-16) triclinic box = (0.060948823 0.060948823 0.060933605) to (5.4295497 5.4295497 5.428194) with tilt (-1.5959373e-15 -1.3191989e-15 3.970072e-16) triclinic box = (0.060948823 0.060948823 0.060948823) to (5.4295497 5.4295497 5.4295497) with tilt (-1.5959373e-15 -1.3191989e-15 3.970072e-16) triclinic box = (0.060948823 0.060948823 0.060948823) to (5.4295497 5.4295497 5.4295497) with tilt (-1.5963359e-15 -1.3191989e-15 3.970072e-16) triclinic box = (0.060948823 0.060948823 0.060948823) to (5.4295497 5.4295497 5.4295497) with tilt (-1.5963359e-15 -1.3195284e-15 3.970072e-16) triclinic box = (0.060948823 0.060948823 0.060948823) to (5.4295497 5.4295497 5.4295497) with tilt (-1.5963359e-15 -1.3195284e-15 3.9710635e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18880711 estimated absolute RMS force accuracy = 2.4441309e-05 estimated relative force accuracy = 1.6973549e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.46 | 20.46 | 20.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 225 2.4362734e-12 -4.686289 -10476.44 -10476.44 -10476.44 -3.1902597e-09 2.4736484e-09 1.6216955e-09 -4.686289 -10476.44 -10476.44 -10476.44 -3.1902597e-09 2.4736484e-09 1.6216955e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83564 ave 83564 max 83564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83564 Ave neighs/atom = 3481.8333 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 0.060964041595601523027 $(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 0.060964041595601523027 5.4309054244043721837 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 0.060964041595601523027 5.4309054244043721837 y final 0.060964041595600849954 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060964041595601523027 5.4309054244043721837 y final 0.060964041595600849954 5.4309054244043721837 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060964041595601523027 5.4309054244043721837 y final 0.060964041595600849954 5.4309054244043721837 z final 0.060964041595604756552 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060964041595601523027 5.4309054244043721837 y final 0.060964041595600849954 5.4309054244043721837 z final 0.060964041595604756552 5.4309054244043695192 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060964041595601523027 5.4309054244043721837 y final 0.060964041595600849954 5.4309054244043721837 z final 0.060964041595604756552 5.4309054244043695192 xy final -1.5967344557004053411e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060964041595601523027 5.4309054244043721837 y final 0.060964041595600849954 5.4309054244043721837 z final 0.060964041595604756552 5.4309054244043695192 xy final -1.5967344557004053411e-15 xz final -1.3198578843002960556e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060964041595601523027 5.4309054244043721837 y final 0.060964041595600849954 5.4309054244043721837 z final 0.060964041595604756552 5.4309054244043695192 xy final -1.5967344557004053411e-15 xz final -1.3198578843002960556e-15 yz final 3.9720550677935329729e-16 remap Changing box ... triclinic box = (0.060964042 0.060948823 0.060948823) to (5.4309054 5.4295497 5.4295497) with tilt (-1.5963359e-15 -1.3195284e-15 3.9710635e-16) triclinic box = (0.060964042 0.060964042 0.060948823) to (5.4309054 5.4309054 5.4295497) with tilt (-1.5963359e-15 -1.3195284e-15 3.9710635e-16) triclinic box = (0.060964042 0.060964042 0.060964042) to (5.4309054 5.4309054 5.4309054) with tilt (-1.5963359e-15 -1.3195284e-15 3.9710635e-16) triclinic box = (0.060964042 0.060964042 0.060964042) to (5.4309054 5.4309054 5.4309054) with tilt (-1.5967345e-15 -1.3195284e-15 3.9710635e-16) triclinic box = (0.060964042 0.060964042 0.060964042) to (5.4309054 5.4309054 5.4309054) with tilt (-1.5967345e-15 -1.3198579e-15 3.9710635e-16) triclinic box = (0.060964042 0.060964042 0.060964042) to (5.4309054 5.4309054 5.4309054) with tilt (-1.5967345e-15 -1.3198579e-15 3.9720551e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18880463 estimated absolute RMS force accuracy = 2.4435334e-05 estimated relative force accuracy = 1.69694e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.46 | 20.46 | 20.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 225 2.5115465e-12 -4.6862601 -11180.721 -11180.721 -11180.721 8.8666587e-11 -1.5556714e-08 -1.1571298e-08 -4.6862601 -11180.721 -11180.721 -11180.721 8.8666587e-11 -1.5556714e-08 -1.1571298e-08 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83564 ave 83564 max 83564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83564 Ave neighs/atom = 3481.8333 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 0.060979259778725730667 $(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 0.060979259778725730667 5.4322611172212473818 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 0.060979259778725730667 5.4322611172212473818 y final 0.060979259778725057595 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060979259778725730667 5.4322611172212473818 y final 0.060979259778725057595 5.4322611172212473818 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060979259778725730667 5.4322611172212473818 y final 0.060979259778725057595 5.4322611172212473818 z final 0.060979259778728964192 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060979259778725730667 5.4322611172212473818 y final 0.060979259778725057595 5.4322611172212473818 z final 0.060979259778728964192 5.4322611172212447173 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060979259778725730667 5.4322611172212473818 y final 0.060979259778725057595 5.4322611172212473818 z final 0.060979259778728964192 5.4322611172212447173 xy final -1.5971330414357272673e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060979259778725730667 5.4322611172212473818 y final 0.060979259778725057595 5.4322611172212473818 z final 0.060979259778728964192 5.4322611172212447173 xy final -1.5971330414357272673e-15 xz final -1.3201873545659724219e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060979259778725730667 5.4322611172212473818 y final 0.060979259778725057595 5.4322611172212473818 z final 0.060979259778728964192 5.4322611172212447173 xy final -1.5971330414357272673e-15 xz final -1.3201873545659724219e-15 yz final 3.9730465942707652082e-16 remap Changing box ... triclinic box = (0.06097926 0.060964042 0.060964042) to (5.4322611 5.4309054 5.4309054) with tilt (-1.5967345e-15 -1.3198579e-15 3.9720551e-16) triclinic box = (0.06097926 0.06097926 0.060964042) to (5.4322611 5.4322611 5.4309054) with tilt (-1.5967345e-15 -1.3198579e-15 3.9720551e-16) triclinic box = (0.06097926 0.06097926 0.06097926) to (5.4322611 5.4322611 5.4322611) with tilt (-1.5967345e-15 -1.3198579e-15 3.9720551e-16) triclinic box = (0.06097926 0.06097926 0.06097926) to (5.4322611 5.4322611 5.4322611) with tilt (-1.597133e-15 -1.3198579e-15 3.9720551e-16) triclinic box = (0.06097926 0.06097926 0.06097926) to (5.4322611 5.4322611 5.4322611) with tilt (-1.597133e-15 -1.3201874e-15 3.9720551e-16) triclinic box = (0.06097926 0.06097926 0.06097926) to (5.4322611 5.4322611 5.4322611) with tilt (-1.597133e-15 -1.3201874e-15 3.9730466e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18880215 estimated absolute RMS force accuracy = 2.4429364e-05 estimated relative force accuracy = 1.6965254e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.46 | 20.46 | 20.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 225 2.6303404e-12 -4.6862241 -11881.164 -11881.164 -11881.164 2.235791e-09 -9.3184815e-09 -9.4605543e-09 -4.6862241 -11881.164 -11881.164 -11881.164 2.235791e-09 -9.3184815e-09 -9.4605543e-09 Loop time of 4.71e-07 on 1 procs for 0 steps with 24 atoms 424.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83564 ave 83564 max 83564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83564 Ave neighs/atom = 3481.8333 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 0.060994477961849945247 $(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 0.060994477961849945247 5.433616810038123468 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 0.060994477961849945247 5.433616810038123468 y final 0.060994477961849272174 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060994477961849945247 5.433616810038123468 y final 0.060994477961849272174 5.433616810038123468 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060994477961849945247 5.433616810038123468 y final 0.060994477961849272174 5.433616810038123468 z final 0.060994477961853178771 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060994477961849945247 5.433616810038123468 y final 0.060994477961849272174 5.433616810038123468 z final 0.060994477961853178771 5.4336168100381208035 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060994477961849945247 5.433616810038123468 y final 0.060994477961849272174 5.433616810038123468 z final 0.060994477961853178771 5.4336168100381208035 xy final -1.597531627171049588e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060994477961849945247 5.433616810038123468 y final 0.060994477961849272174 5.433616810038123468 z final 0.060994477961853178771 5.4336168100381208035 xy final -1.597531627171049588e-15 xz final -1.3205168248316491827e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.060994477961849945247 5.433616810038123468 y final 0.060994477961849272174 5.433616810038123468 z final 0.060994477961853178771 5.4336168100381208035 xy final -1.597531627171049588e-15 xz final -1.3205168248316491827e-15 yz final 3.9740381207479979366e-16 remap Changing box ... triclinic box = (0.060994478 0.06097926 0.06097926) to (5.4336168 5.4322611 5.4322611) with tilt (-1.597133e-15 -1.3201874e-15 3.9730466e-16) triclinic box = (0.060994478 0.060994478 0.06097926) to (5.4336168 5.4336168 5.4322611) with tilt (-1.597133e-15 -1.3201874e-15 3.9730466e-16) triclinic box = (0.060994478 0.060994478 0.060994478) to (5.4336168 5.4336168 5.4336168) with tilt (-1.597133e-15 -1.3201874e-15 3.9730466e-16) triclinic box = (0.060994478 0.060994478 0.060994478) to (5.4336168 5.4336168 5.4336168) with tilt (-1.5975316e-15 -1.3201874e-15 3.9730466e-16) triclinic box = (0.060994478 0.060994478 0.060994478) to (5.4336168 5.4336168 5.4336168) with tilt (-1.5975316e-15 -1.3205168e-15 3.9730466e-16) triclinic box = (0.060994478 0.060994478 0.060994478) to (5.4336168 5.4336168 5.4336168) with tilt (-1.5975316e-15 -1.3205168e-15 3.9740381e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18879967 estimated absolute RMS force accuracy = 2.4423399e-05 estimated relative force accuracy = 1.6961112e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.46 | 20.46 | 20.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 225 2.6878499e-12 -4.6861834 -12578.883 -12578.883 -12578.883 -3.6675133e-10 2.4795212e-08 2.4236854e-08 -4.6861834 -12578.883 -12578.883 -12578.883 -3.6675133e-10 2.4795212e-08 2.4236854e-08 Loop time of 4.11e-07 on 1 procs for 0 steps with 24 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83564 ave 83564 max 83564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83564 Ave neighs/atom = 3481.8333 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 0.061009696144974166765 $(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 0.061009696144974166765 5.4349725028549995542 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 0.061009696144974166765 5.4349725028549995542 y final 0.061009696144973493692 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061009696144974166765 5.4349725028549995542 y final 0.061009696144973493692 5.4349725028549995542 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061009696144974166765 5.4349725028549995542 y final 0.061009696144973493692 5.4349725028549995542 z final 0.061009696144977400289 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061009696144974166765 5.4349725028549995542 y final 0.061009696144973493692 5.4349725028549995542 z final 0.061009696144977400289 5.4349725028549968897 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061009696144974166765 5.4349725028549995542 y final 0.061009696144973493692 5.4349725028549995542 z final 0.061009696144977400289 5.4349725028549968897 xy final -1.5979302129063717115e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061009696144974166765 5.4349725028549995542 y final 0.061009696144973493692 5.4349725028549995542 z final 0.061009696144977400289 5.4349725028549968897 xy final -1.5979302129063717115e-15 xz final -1.3208462950973257462e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061009696144974166765 5.4349725028549995542 y final 0.061009696144973493692 5.4349725028549995542 z final 0.061009696144977400289 5.4349725028549968897 xy final -1.5979302129063717115e-15 xz final -1.3208462950973257462e-15 yz final 3.975029647225230665e-16 remap Changing box ... triclinic box = (0.061009696 0.060994478 0.060994478) to (5.4349725 5.4336168 5.4336168) with tilt (-1.5975316e-15 -1.3205168e-15 3.9740381e-16) triclinic box = (0.061009696 0.061009696 0.060994478) to (5.4349725 5.4349725 5.4336168) with tilt (-1.5975316e-15 -1.3205168e-15 3.9740381e-16) triclinic box = (0.061009696 0.061009696 0.061009696) to (5.4349725 5.4349725 5.4349725) with tilt (-1.5975316e-15 -1.3205168e-15 3.9740381e-16) triclinic box = (0.061009696 0.061009696 0.061009696) to (5.4349725 5.4349725 5.4349725) with tilt (-1.5979302e-15 -1.3205168e-15 3.9740381e-16) triclinic box = (0.061009696 0.061009696 0.061009696) to (5.4349725 5.4349725 5.4349725) with tilt (-1.5979302e-15 -1.3208463e-15 3.9740381e-16) triclinic box = (0.061009696 0.061009696 0.061009696) to (5.4349725 5.4349725 5.4349725) with tilt (-1.5979302e-15 -1.3208463e-15 3.9750296e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18879719 estimated absolute RMS force accuracy = 2.4417438e-05 estimated relative force accuracy = 1.6956972e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.46 | 20.46 | 20.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 225 2.7866598e-12 -4.6861506 -13275.826 -13275.826 -13275.826 2.305518e-09 -6.142911e-10 2.3196897e-10 -4.6861506 -13275.826 -13275.826 -13275.826 2.305518e-09 -6.142911e-10 2.3196897e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83564 ave 83564 max 83564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83564 Ave neighs/atom = 3481.8333 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 0.061024914328098374405 $(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 0.061024914328098374405 5.4363281956718747523 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 0.061024914328098374405 5.4363281956718747523 y final 0.061024914328097701333 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061024914328098374405 5.4363281956718747523 y final 0.061024914328097701333 5.4363281956718747523 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061024914328098374405 5.4363281956718747523 y final 0.061024914328097701333 5.4363281956718747523 z final 0.06102491432810160793 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061024914328098374405 5.4363281956718747523 y final 0.061024914328097701333 5.4363281956718747523 z final 0.06102491432810160793 5.4363281956718720878 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061024914328098374405 5.4363281956718747523 y final 0.061024914328097701333 5.4363281956718747523 z final 0.06102491432810160793 5.4363281956718720878 xy final -1.5983287986416936377e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061024914328098374405 5.4363281956718747523 y final 0.061024914328097701333 5.4363281956718747523 z final 0.06102491432810160793 5.4363281956718720878 xy final -1.5983287986416936377e-15 xz final -1.3211757653630021126e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061024914328098374405 5.4363281956718747523 y final 0.061024914328097701333 5.4363281956718747523 z final 0.06102491432810160793 5.4363281956718720878 xy final -1.5983287986416936377e-15 xz final -1.3211757653630021126e-15 yz final 3.9760211737024629004e-16 remap Changing box ... triclinic box = (0.061024914 0.061009696 0.061009696) to (5.4363282 5.4349725 5.4349725) with tilt (-1.5979302e-15 -1.3208463e-15 3.9750296e-16) triclinic box = (0.061024914 0.061024914 0.061009696) to (5.4363282 5.4363282 5.4349725) with tilt (-1.5979302e-15 -1.3208463e-15 3.9750296e-16) triclinic box = (0.061024914 0.061024914 0.061024914) to (5.4363282 5.4363282 5.4363282) with tilt (-1.5979302e-15 -1.3208463e-15 3.9750296e-16) triclinic box = (0.061024914 0.061024914 0.061024914) to (5.4363282 5.4363282 5.4363282) with tilt (-1.5983288e-15 -1.3208463e-15 3.9750296e-16) triclinic box = (0.061024914 0.061024914 0.061024914) to (5.4363282 5.4363282 5.4363282) with tilt (-1.5983288e-15 -1.3211758e-15 3.9750296e-16) triclinic box = (0.061024914 0.061024914 0.061024914) to (5.4363282 5.4363282 5.4363282) with tilt (-1.5983288e-15 -1.3211758e-15 3.9760212e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18879472 estimated absolute RMS force accuracy = 2.4411481e-05 estimated relative force accuracy = 1.6952836e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.46 | 20.46 | 20.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 225 2.8916869e-12 -4.6861056 -13969.328 -13969.328 -13969.328 1.9417357e-09 1.6117117e-08 1.6096307e-08 -4.6861056 -13969.328 -13969.328 -13969.328 1.9417357e-09 1.6117117e-08 1.6096307e-08 Loop time of 3.41e-07 on 1 procs for 0 steps with 24 atoms 293.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83564 ave 83564 max 83564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83564 Ave neighs/atom = 3481.8333 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 0.061040132511222588985 $(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 0.061040132511222588985 5.4376838884887508385 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 0.061040132511222588985 5.4376838884887508385 y final 0.061040132511221915912 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061040132511222588985 5.4376838884887508385 y final 0.061040132511221915912 5.4376838884887508385 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061040132511222588985 5.4376838884887508385 y final 0.061040132511221915912 5.4376838884887508385 z final 0.061040132511225829448 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061040132511222588985 5.4376838884887508385 y final 0.061040132511221915912 5.4376838884887508385 z final 0.061040132511225829448 5.437683888488748174 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061040132511222588985 5.4376838884887508385 y final 0.061040132511221915912 5.4376838884887508385 z final 0.061040132511225829448 5.437683888488748174 xy final -1.5987273843770159584e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061040132511222588985 5.4376838884887508385 y final 0.061040132511221915912 5.4376838884887508385 z final 0.061040132511225829448 5.437683888488748174 xy final -1.5987273843770159584e-15 xz final -1.3215052356286788733e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061040132511222588985 5.4376838884887508385 y final 0.061040132511221915912 5.4376838884887508385 z final 0.061040132511225829448 5.437683888488748174 xy final -1.5987273843770159584e-15 xz final -1.3215052356286788733e-15 yz final 3.9770127001796956288e-16 remap Changing box ... triclinic box = (0.061040133 0.061024914 0.061024914) to (5.4376839 5.4363282 5.4363282) with tilt (-1.5983288e-15 -1.3211758e-15 3.9760212e-16) triclinic box = (0.061040133 0.061040133 0.061024914) to (5.4376839 5.4376839 5.4363282) with tilt (-1.5983288e-15 -1.3211758e-15 3.9760212e-16) triclinic box = (0.061040133 0.061040133 0.061040133) to (5.4376839 5.4376839 5.4376839) with tilt (-1.5983288e-15 -1.3211758e-15 3.9760212e-16) triclinic box = (0.061040133 0.061040133 0.061040133) to (5.4376839 5.4376839 5.4376839) with tilt (-1.5987274e-15 -1.3211758e-15 3.9760212e-16) triclinic box = (0.061040133 0.061040133 0.061040133) to (5.4376839 5.4376839 5.4376839) with tilt (-1.5987274e-15 -1.3215052e-15 3.9760212e-16) triclinic box = (0.061040133 0.061040133 0.061040133) to (5.4376839 5.4376839 5.4376839) with tilt (-1.5987274e-15 -1.3215052e-15 3.9770127e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18879224 estimated absolute RMS force accuracy = 2.4405529e-05 estimated relative force accuracy = 1.6948702e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.46 | 20.46 | 20.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 225 2.9847236e-12 -4.6860641 -14660.181 -14660.181 -14660.181 2.5270651e-09 2.0056858e-08 2.2900069e-08 -4.6860641 -14660.181 -14660.181 -14660.181 2.5270651e-09 2.0056858e-08 2.2900069e-08 Loop time of 5.41e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83180 ave 83180 max 83180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83180 Ave neighs/atom = 3465.8333 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 0.061055350694346796625 $(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 0.061055350694346796625 5.4390395813056260366 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 0.061055350694346796625 5.4390395813056260366 y final 0.061055350694346123552 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061055350694346796625 5.4390395813056260366 y final 0.061055350694346123552 5.4390395813056260366 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061055350694346796625 5.4390395813056260366 y final 0.061055350694346123552 5.4390395813056260366 z final 0.061055350694350037088 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061055350694346796625 5.4390395813056260366 y final 0.061055350694346123552 5.4390395813056260366 z final 0.061055350694350037088 5.439039581305623372 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061055350694346796625 5.4390395813056260366 y final 0.061055350694346123552 5.4390395813056260366 z final 0.061055350694350037088 5.439039581305623372 xy final -1.5991259701123378847e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061055350694346796625 5.4390395813056260366 y final 0.061055350694346123552 5.4390395813056260366 z final 0.061055350694350037088 5.439039581305623372 xy final -1.5991259701123378847e-15 xz final -1.3218347058943552397e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061055350694346796625 5.4390395813056260366 y final 0.061055350694346123552 5.4390395813056260366 z final 0.061055350694350037088 5.439039581305623372 xy final -1.5991259701123378847e-15 xz final -1.3218347058943552397e-15 yz final 3.9780042266569273712e-16 remap Changing box ... triclinic box = (0.061055351 0.061040133 0.061040133) to (5.4390396 5.4376839 5.4376839) with tilt (-1.5987274e-15 -1.3215052e-15 3.9770127e-16) triclinic box = (0.061055351 0.061055351 0.061040133) to (5.4390396 5.4390396 5.4376839) with tilt (-1.5987274e-15 -1.3215052e-15 3.9770127e-16) triclinic box = (0.061055351 0.061055351 0.061055351) to (5.4390396 5.4390396 5.4390396) with tilt (-1.5987274e-15 -1.3215052e-15 3.9770127e-16) triclinic box = (0.061055351 0.061055351 0.061055351) to (5.4390396 5.4390396 5.4390396) with tilt (-1.599126e-15 -1.3215052e-15 3.9770127e-16) triclinic box = (0.061055351 0.061055351 0.061055351) to (5.4390396 5.4390396 5.4390396) with tilt (-1.599126e-15 -1.3218347e-15 3.9770127e-16) triclinic box = (0.061055351 0.061055351 0.061055351) to (5.4390396 5.4390396 5.4390396) with tilt (-1.599126e-15 -1.3218347e-15 3.9780042e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18878976 estimated absolute RMS force accuracy = 2.4399582e-05 estimated relative force accuracy = 1.6944572e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.46 | 20.46 | 20.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 225 3.0990766e-12 -4.6860171 -15348.389 -15348.389 -15348.389 1.1331187e-09 1.4249651e-08 1.5539591e-08 -4.6860171 -15348.389 -15348.389 -15348.389 1.1331187e-09 1.4249651e-08 1.5539591e-08 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83180 ave 83180 max 83180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83180 Ave neighs/atom = 3465.8333 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 0.061070568877471018143 $(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 0.061070568877471018143 5.4403952741225021228 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 0.061070568877471018143 5.4403952741225021228 y final 0.061070568877470338132 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061070568877471018143 5.4403952741225021228 y final 0.061070568877470338132 5.4403952741225021228 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061070568877471018143 5.4403952741225021228 y final 0.061070568877470338132 5.4403952741225021228 z final 0.061070568877474251668 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061070568877471018143 5.4403952741225021228 y final 0.061070568877470338132 5.4403952741225021228 z final 0.061070568877474251668 5.4403952741224994583 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061070568877471018143 5.4403952741225021228 y final 0.061070568877470338132 5.4403952741225021228 z final 0.061070568877474251668 5.4403952741224994583 xy final -1.5995245558476600082e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061070568877471018143 5.4403952741225021228 y final 0.061070568877470338132 5.4403952741225021228 z final 0.061070568877474251668 5.4403952741224994583 xy final -1.5995245558476600082e-15 xz final -1.3221641761600320005e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061070568877471018143 5.4403952741225021228 y final 0.061070568877470338132 5.4403952741225021228 z final 0.061070568877474251668 5.4403952741224994583 xy final -1.5995245558476600082e-15 xz final -1.3221641761600320005e-15 yz final 3.9789957531341605926e-16 remap Changing box ... triclinic box = (0.061070569 0.061055351 0.061055351) to (5.4403953 5.4390396 5.4390396) with tilt (-1.599126e-15 -1.3218347e-15 3.9780042e-16) triclinic box = (0.061070569 0.061070569 0.061055351) to (5.4403953 5.4403953 5.4390396) with tilt (-1.599126e-15 -1.3218347e-15 3.9780042e-16) triclinic box = (0.061070569 0.061070569 0.061070569) to (5.4403953 5.4403953 5.4403953) with tilt (-1.599126e-15 -1.3218347e-15 3.9780042e-16) triclinic box = (0.061070569 0.061070569 0.061070569) to (5.4403953 5.4403953 5.4403953) with tilt (-1.5995246e-15 -1.3218347e-15 3.9780042e-16) triclinic box = (0.061070569 0.061070569 0.061070569) to (5.4403953 5.4403953 5.4403953) with tilt (-1.5995246e-15 -1.3221642e-15 3.9780042e-16) triclinic box = (0.061070569 0.061070569 0.061070569) to (5.4403953 5.4403953 5.4403953) with tilt (-1.5995246e-15 -1.3221642e-15 3.9789958e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18878729 estimated absolute RMS force accuracy = 2.4393639e-05 estimated relative force accuracy = 1.6940445e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.46 | 20.46 | 20.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 225 3.1743497e-12 -4.6859741 -16035.221 -16035.221 -16035.221 -5.1055103e-10 1.3627311e-08 2.0058994e-08 -4.6859741 -16035.221 -16035.221 -16035.221 -5.1055103e-10 1.3627311e-08 2.0058994e-08 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83180 ave 83180 max 83180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83180 Ave neighs/atom = 3465.8333 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 0.061085787060595232723 $(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 0.061085787060595232723 5.4417509669393790972 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 0.061085787060595232723 5.4417509669393790972 y final 0.06108578706059455965 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061085787060595232723 5.4417509669393790972 y final 0.06108578706059455965 5.4417509669393790972 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061085787060595232723 5.4417509669393790972 y final 0.06108578706059455965 5.4417509669393790972 z final 0.061085787060598473186 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061085787060595232723 5.4417509669393790972 y final 0.06108578706059455965 5.4417509669393790972 z final 0.061085787060598473186 5.4417509669393764327 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061085787060595232723 5.4417509669393790972 y final 0.06108578706059455965 5.4417509669393790972 z final 0.061085787060598473186 5.4417509669393764327 xy final -1.5999231415829823288e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061085787060595232723 5.4417509669393790972 y final 0.06108578706059455965 5.4417509669393790972 z final 0.061085787060598473186 5.4417509669393764327 xy final -1.5999231415829823288e-15 xz final -1.322493646425708564e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061085787060595232723 5.4417509669393790972 y final 0.06108578706059455965 5.4417509669393790972 z final 0.061085787060598473186 5.4417509669393764327 xy final -1.5999231415829823288e-15 xz final -1.322493646425708564e-15 yz final 3.979987279611393321e-16 remap Changing box ... triclinic box = (0.061085787 0.061070569 0.061070569) to (5.441751 5.4403953 5.4403953) with tilt (-1.5995246e-15 -1.3221642e-15 3.9789958e-16) triclinic box = (0.061085787 0.061085787 0.061070569) to (5.441751 5.441751 5.4403953) with tilt (-1.5995246e-15 -1.3221642e-15 3.9789958e-16) triclinic box = (0.061085787 0.061085787 0.061085787) to (5.441751 5.441751 5.441751) with tilt (-1.5995246e-15 -1.3221642e-15 3.9789958e-16) triclinic box = (0.061085787 0.061085787 0.061085787) to (5.441751 5.441751 5.441751) with tilt (-1.5999231e-15 -1.3221642e-15 3.9789958e-16) triclinic box = (0.061085787 0.061085787 0.061085787) to (5.441751 5.441751 5.441751) with tilt (-1.5999231e-15 -1.3224936e-15 3.9789958e-16) triclinic box = (0.061085787 0.061085787 0.061085787) to (5.441751 5.441751 5.441751) with tilt (-1.5999231e-15 -1.3224936e-15 3.9799873e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18878481 estimated absolute RMS force accuracy = 2.4387701e-05 estimated relative force accuracy = 1.6936321e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.46 | 20.46 | 20.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 225 3.2434055e-12 -4.6859185 -16718.976 -16718.976 -16718.976 -5.3972875e-09 1.2194896e-08 9.7847634e-09 -4.6859185 -16718.976 -16718.976 -16718.976 -5.3972875e-09 1.2194896e-08 9.7847634e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83180 ave 83180 max 83180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83180 Ave neighs/atom = 3465.8333 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 0.061101005243719440363 $(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 0.061101005243719440363 5.4431066597562534071 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 0.061101005243719440363 5.4431066597562534071 y final 0.06110100524371876729 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061101005243719440363 5.4431066597562534071 y final 0.06110100524371876729 5.4431066597562534071 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061101005243719440363 5.4431066597562534071 y final 0.06110100524371876729 5.4431066597562534071 z final 0.061101005243722680826 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061101005243719440363 5.4431066597562534071 y final 0.06110100524371876729 5.4431066597562534071 z final 0.061101005243722680826 5.4431066597562507425 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061101005243719440363 5.4431066597562534071 y final 0.06110100524371876729 5.4431066597562534071 z final 0.061101005243722680826 5.4431066597562507425 xy final -1.6003217273183042551e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061101005243719440363 5.4431066597562534071 y final 0.06110100524371876729 5.4431066597562534071 z final 0.061101005243722680826 5.4431066597562507425 xy final -1.6003217273183042551e-15 xz final -1.3228231166913849304e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061101005243719440363 5.4431066597562534071 y final 0.06110100524371876729 5.4431066597562534071 z final 0.061101005243722680826 5.4431066597562507425 xy final -1.6003217273183042551e-15 xz final -1.3228231166913849304e-15 yz final 3.9809788060886250633e-16 remap Changing box ... triclinic box = (0.061101005 0.061085787 0.061085787) to (5.4431067 5.441751 5.441751) with tilt (-1.5999231e-15 -1.3224936e-15 3.9799873e-16) triclinic box = (0.061101005 0.061101005 0.061085787) to (5.4431067 5.4431067 5.441751) with tilt (-1.5999231e-15 -1.3224936e-15 3.9799873e-16) triclinic box = (0.061101005 0.061101005 0.061101005) to (5.4431067 5.4431067 5.4431067) with tilt (-1.5999231e-15 -1.3224936e-15 3.9799873e-16) triclinic box = (0.061101005 0.061101005 0.061101005) to (5.4431067 5.4431067 5.4431067) with tilt (-1.6003217e-15 -1.3224936e-15 3.9799873e-16) triclinic box = (0.061101005 0.061101005 0.061101005) to (5.4431067 5.4431067 5.4431067) with tilt (-1.6003217e-15 -1.3228231e-15 3.9799873e-16) triclinic box = (0.061101005 0.061101005 0.061101005) to (5.4431067 5.4431067 5.4431067) with tilt (-1.6003217e-15 -1.3228231e-15 3.9809788e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18878234 estimated absolute RMS force accuracy = 2.4381766e-05 estimated relative force accuracy = 1.69322e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.46 | 20.46 | 20.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 225 3.3324454e-12 -4.6858703 -17399.864 -17399.864 -17399.864 4.7641474e-09 -4.7125491e-10 -1.1748383e-09 -4.6858703 -17399.864 -17399.864 -17399.864 4.7641474e-09 -4.7125491e-10 -1.1748383e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83180 ave 83180 max 83180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83180 Ave neighs/atom = 3465.8333 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 0.061116223426843661881 $(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 0.061116223426843661881 5.4444623525731294933 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 0.061116223426843661881 5.4444623525731294933 y final 0.06111622342684298187 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061116223426843661881 5.4444623525731294933 y final 0.06111622342684298187 5.4444623525731294933 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061116223426843661881 5.4444623525731294933 y final 0.06111622342684298187 5.4444623525731294933 z final 0.061116223426846902345 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061116223426843661881 5.4444623525731294933 y final 0.06111622342684298187 5.4444623525731294933 z final 0.061116223426846902345 5.4444623525731268288 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061116223426843661881 5.4444623525731294933 y final 0.06111622342684298187 5.4444623525731294933 z final 0.061116223426846902345 5.4444623525731268288 xy final -1.6007203130536265758e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061116223426843661881 5.4444623525731294933 y final 0.06111622342684298187 5.4444623525731294933 z final 0.061116223426846902345 5.4444623525731268288 xy final -1.6007203130536265758e-15 xz final -1.3231525869570616911e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061116223426843661881 5.4444623525731294933 y final 0.06111622342684298187 5.4444623525731294933 z final 0.061116223426846902345 5.4444623525731268288 xy final -1.6007203130536265758e-15 xz final -1.3231525869570616911e-15 yz final 3.9819703325658582848e-16 remap Changing box ... triclinic box = (0.061116223 0.061101005 0.061101005) to (5.4444624 5.4431067 5.4431067) with tilt (-1.6003217e-15 -1.3228231e-15 3.9809788e-16) triclinic box = (0.061116223 0.061116223 0.061101005) to (5.4444624 5.4444624 5.4431067) with tilt (-1.6003217e-15 -1.3228231e-15 3.9809788e-16) triclinic box = (0.061116223 0.061116223 0.061116223) to (5.4444624 5.4444624 5.4444624) with tilt (-1.6003217e-15 -1.3228231e-15 3.9809788e-16) triclinic box = (0.061116223 0.061116223 0.061116223) to (5.4444624 5.4444624 5.4444624) with tilt (-1.6007203e-15 -1.3228231e-15 3.9809788e-16) triclinic box = (0.061116223 0.061116223 0.061116223) to (5.4444624 5.4444624 5.4444624) with tilt (-1.6007203e-15 -1.3231526e-15 3.9809788e-16) triclinic box = (0.061116223 0.061116223 0.061116223) to (5.4444624 5.4444624 5.4444624) with tilt (-1.6007203e-15 -1.3231526e-15 3.9819703e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18877987 estimated absolute RMS force accuracy = 2.4375837e-05 estimated relative force accuracy = 1.6928082e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.46 | 20.46 | 20.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 225 3.4623415e-12 -4.685814 -18077.696 -18077.696 -18077.696 -2.4230714e-09 1.2675296e-08 1.3210759e-08 -4.685814 -18077.696 -18077.696 -18077.696 -2.4230714e-09 1.2675296e-08 1.3210759e-08 Loop time of 4.01e-07 on 1 procs for 0 steps with 24 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83180 ave 83180 max 83180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83180 Ave neighs/atom = 3465.8333 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 0.06113144160996787646 $(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 0.06113144160996787646 5.4458180453900064677 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 0.06113144160996787646 5.4458180453900064677 y final 0.061131441609967203388 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.06113144160996787646 5.4458180453900064677 y final 0.061131441609967203388 5.4458180453900064677 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.06113144160996787646 5.4458180453900064677 y final 0.061131441609967203388 5.4458180453900064677 z final 0.061131441609971116924 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.06113144160996787646 5.4458180453900064677 y final 0.061131441609967203388 5.4458180453900064677 z final 0.061131441609971116924 5.4458180453900038032 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.06113144160996787646 5.4458180453900064677 y final 0.061131441609967203388 5.4458180453900064677 z final 0.061131441609971116924 5.4458180453900038032 xy final -1.6011188987889486993e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.06113144160996787646 5.4458180453900064677 y final 0.061131441609967203388 5.4458180453900064677 z final 0.061131441609971116924 5.4458180453900038032 xy final -1.6011188987889486993e-15 xz final -1.3234820572227382547e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.06113144160996787646 5.4458180453900064677 y final 0.061131441609967203388 5.4458180453900064677 z final 0.061131441609971116924 5.4458180453900038032 xy final -1.6011188987889486993e-15 xz final -1.3234820572227382547e-15 yz final 3.9829618590430910132e-16 remap Changing box ... triclinic box = (0.061131442 0.061116223 0.061116223) to (5.445818 5.4444624 5.4444624) with tilt (-1.6007203e-15 -1.3231526e-15 3.9819703e-16) triclinic box = (0.061131442 0.061131442 0.061116223) to (5.445818 5.445818 5.4444624) with tilt (-1.6007203e-15 -1.3231526e-15 3.9819703e-16) triclinic box = (0.061131442 0.061131442 0.061131442) to (5.445818 5.445818 5.445818) with tilt (-1.6007203e-15 -1.3231526e-15 3.9819703e-16) triclinic box = (0.061131442 0.061131442 0.061131442) to (5.445818 5.445818 5.445818) with tilt (-1.6011189e-15 -1.3231526e-15 3.9819703e-16) triclinic box = (0.061131442 0.061131442 0.061131442) to (5.445818 5.445818 5.445818) with tilt (-1.6011189e-15 -1.3234821e-15 3.9819703e-16) triclinic box = (0.061131442 0.061131442 0.061131442) to (5.445818 5.445818 5.445818) with tilt (-1.6011189e-15 -1.3234821e-15 3.9829619e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18877739 estimated absolute RMS force accuracy = 2.4369912e-05 estimated relative force accuracy = 1.6923967e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.46 | 20.46 | 20.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 225 3.529177e-12 -4.6857599 -18756.42 -18756.42 -18756.42 -1.3961627e-09 1.0216726e-08 1.1129343e-08 -4.6857599 -18756.42 -18756.42 -18756.42 -1.3961627e-09 1.0216726e-08 1.1129343e-08 Loop time of 4.3e-07 on 1 procs for 0 steps with 24 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83180 ave 83180 max 83180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83180 Ave neighs/atom = 3465.8333 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 0.061146659793092084101 $(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 0.061146659793092084101 5.4471737382068807776 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 0.061146659793092084101 5.4471737382068807776 y final 0.061146659793091411028 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061146659793092084101 5.4471737382068807776 y final 0.061146659793091411028 5.4471737382068807776 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061146659793092084101 5.4471737382068807776 y final 0.061146659793091411028 5.4471737382068807776 z final 0.061146659793095324564 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061146659793092084101 5.4471737382068807776 y final 0.061146659793091411028 5.4471737382068807776 z final 0.061146659793095324564 5.447173738206878113 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061146659793092084101 5.4471737382068807776 y final 0.061146659793091411028 5.4471737382068807776 z final 0.061146659793095324564 5.447173738206878113 xy final -1.6015174845242706255e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061146659793092084101 5.4471737382068807776 y final 0.061146659793091411028 5.4471737382068807776 z final 0.061146659793095324564 5.447173738206878113 xy final -1.6015174845242706255e-15 xz final -1.323811527488414621e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061146659793092084101 5.4471737382068807776 y final 0.061146659793091411028 5.4471737382068807776 z final 0.061146659793095324564 5.447173738206878113 xy final -1.6015174845242706255e-15 xz final -1.323811527488414621e-15 yz final 3.9839533855203232486e-16 remap Changing box ... triclinic box = (0.06114666 0.061131442 0.061131442) to (5.4471737 5.445818 5.445818) with tilt (-1.6011189e-15 -1.3234821e-15 3.9829619e-16) triclinic box = (0.06114666 0.06114666 0.061131442) to (5.4471737 5.4471737 5.445818) with tilt (-1.6011189e-15 -1.3234821e-15 3.9829619e-16) triclinic box = (0.06114666 0.06114666 0.06114666) to (5.4471737 5.4471737 5.4471737) with tilt (-1.6011189e-15 -1.3234821e-15 3.9829619e-16) triclinic box = (0.06114666 0.06114666 0.06114666) to (5.4471737 5.4471737 5.4471737) with tilt (-1.6015175e-15 -1.3234821e-15 3.9829619e-16) triclinic box = (0.06114666 0.06114666 0.06114666) to (5.4471737 5.4471737 5.4471737) with tilt (-1.6015175e-15 -1.3238115e-15 3.9829619e-16) triclinic box = (0.06114666 0.06114666 0.06114666) to (5.4471737 5.4471737 5.4471737) with tilt (-1.6015175e-15 -1.3238115e-15 3.9839534e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18877492 estimated absolute RMS force accuracy = 2.4363991e-05 estimated relative force accuracy = 1.6919855e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.46 | 20.46 | 20.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 225 3.6333159e-12 -4.6857 -19428.773 -19428.773 -19428.773 1.1356364e-09 1.4551027e-08 1.5486671e-08 -4.6857 -19428.773 -19428.773 -19428.773 1.1356364e-09 1.4551027e-08 1.5486671e-08 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82412 ave 82412 max 82412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82412 Ave neighs/atom = 3433.8333 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 0.061161877976216305619 $(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 0.061161877976216305619 5.448529431023757752 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 0.061161877976216305619 5.448529431023757752 y final 0.061161877976215625607 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061161877976216305619 5.448529431023757752 y final 0.061161877976215625607 5.448529431023757752 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061161877976216305619 5.448529431023757752 y final 0.061161877976215625607 5.448529431023757752 z final 0.061161877976219546083 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061161877976216305619 5.448529431023757752 y final 0.061161877976215625607 5.448529431023757752 z final 0.061161877976219546083 5.4485294310237550874 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061161877976216305619 5.448529431023757752 y final 0.061161877976215625607 5.448529431023757752 z final 0.061161877976219546083 5.4485294310237550874 xy final -1.6019160702595929462e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061161877976216305619 5.448529431023757752 y final 0.061161877976215625607 5.448529431023757752 z final 0.061161877976219546083 5.4485294310237550874 xy final -1.6019160702595929462e-15 xz final -1.3241409977540913818e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061161877976216305619 5.448529431023757752 y final 0.061161877976215625607 5.448529431023757752 z final 0.061161877976219546083 5.4485294310237550874 xy final -1.6019160702595929462e-15 xz final -1.3241409977540913818e-15 yz final 3.984944911997555977e-16 remap Changing box ... triclinic box = (0.061161878 0.06114666 0.06114666) to (5.4485294 5.4471737 5.4471737) with tilt (-1.6015175e-15 -1.3238115e-15 3.9839534e-16) triclinic box = (0.061161878 0.061161878 0.06114666) to (5.4485294 5.4485294 5.4471737) with tilt (-1.6015175e-15 -1.3238115e-15 3.9839534e-16) triclinic box = (0.061161878 0.061161878 0.061161878) to (5.4485294 5.4485294 5.4485294) with tilt (-1.6015175e-15 -1.3238115e-15 3.9839534e-16) triclinic box = (0.061161878 0.061161878 0.061161878) to (5.4485294 5.4485294 5.4485294) with tilt (-1.6019161e-15 -1.3238115e-15 3.9839534e-16) triclinic box = (0.061161878 0.061161878 0.061161878) to (5.4485294 5.4485294 5.4485294) with tilt (-1.6019161e-15 -1.324141e-15 3.9839534e-16) triclinic box = (0.061161878 0.061161878 0.061161878) to (5.4485294 5.4485294 5.4485294) with tilt (-1.6019161e-15 -1.324141e-15 3.9849449e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18877245 estimated absolute RMS force accuracy = 2.4358075e-05 estimated relative force accuracy = 1.6915747e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.46 | 20.46 | 20.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 225 3.7749803e-12 -4.6856412 -20099.961 -20099.961 -20099.961 1.6020747e-09 -2.5520931e-08 -2.4681403e-08 -4.6856412 -20099.961 -20099.961 -20099.961 1.6020747e-09 -2.5520931e-08 -2.4681403e-08 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82412 ave 82412 max 82412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82412 Ave neighs/atom = 3433.8333 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 0.061177096159340513259 $(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 0.061177096159340513259 5.4498851238406320618 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 0.061177096159340513259 5.4498851238406320618 y final 0.061177096159339833248 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061177096159340513259 5.4498851238406320618 y final 0.061177096159339833248 5.4498851238406320618 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061177096159340513259 5.4498851238406320618 y final 0.061177096159339833248 5.4498851238406320618 z final 0.061177096159343753723 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061177096159340513259 5.4498851238406320618 y final 0.061177096159339833248 5.4498851238406320618 z final 0.061177096159343753723 5.4498851238406293973 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061177096159340513259 5.4498851238406320618 y final 0.061177096159339833248 5.4498851238406320618 z final 0.061177096159343753723 5.4498851238406293973 xy final -1.6023146559949148725e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061177096159340513259 5.4498851238406320618 y final 0.061177096159339833248 5.4498851238406320618 z final 0.061177096159343753723 5.4498851238406293973 xy final -1.6023146559949148725e-15 xz final -1.3244704680197677481e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.061177096159340513259 5.4498851238406320618 y final 0.061177096159339833248 5.4498851238406320618 z final 0.061177096159343753723 5.4498851238406293973 xy final -1.6023146559949148725e-15 xz final -1.3244704680197677481e-15 yz final 3.9859364384747877193e-16 remap Changing box ... triclinic box = (0.061177096 0.061161878 0.061161878) to (5.4498851 5.4485294 5.4485294) with tilt (-1.6019161e-15 -1.324141e-15 3.9849449e-16) triclinic box = (0.061177096 0.061177096 0.061161878) to (5.4498851 5.4498851 5.4485294) with tilt (-1.6019161e-15 -1.324141e-15 3.9849449e-16) triclinic box = (0.061177096 0.061177096 0.061177096) to (5.4498851 5.4498851 5.4498851) with tilt (-1.6019161e-15 -1.324141e-15 3.9849449e-16) triclinic box = (0.061177096 0.061177096 0.061177096) to (5.4498851 5.4498851 5.4498851) with tilt (-1.6023147e-15 -1.324141e-15 3.9849449e-16) triclinic box = (0.061177096 0.061177096 0.061177096) to (5.4498851 5.4498851 5.4498851) with tilt (-1.6023147e-15 -1.3244705e-15 3.9849449e-16) triclinic box = (0.061177096 0.061177096 0.061177096) to (5.4498851 5.4498851 5.4498851) with tilt (-1.6023147e-15 -1.3244705e-15 3.9859364e-16) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18876998 estimated absolute RMS force accuracy = 2.4352163e-05 estimated relative force accuracy = 1.6911641e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 20.46 | 20.46 | 20.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 225 3.8256065e-12 -4.6855797 -20770.869 -20770.869 -20770.869 1.6062558e-09 -3.204859e-09 -7.0644336e-10 -4.6855797 -20770.869 -20770.869 -20770.869 1.6062558e-09 -3.204859e-09 -7.0644336e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82412 ave 82412 max 82412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82412 Ave neighs/atom = 3433.8333 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 363.65388051867455488 found at scale 0.99775000000000002576 at step number -9 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 0.060735768848738311276 $(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 0.060735768848738311276 5.4105700321512353312 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 0.060735768848738311276 5.4105700321512353312 y final 0.060735768848737638204 $(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 0.060735768848738311276 5.4105700321512353312 y final 0.060735768848737638204 5.4105700321512353312 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 0.060735768848738311276 5.4105700321512353312 y final 0.060735768848737638204 5.4105700321512353312 z final 0.060735768848741530923 $(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 0.060735768848738311276 5.4105700321512353312 y final 0.060735768848737638204 5.4105700321512353312 z final 0.060735768848741530923 5.4105700321512326667 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 0.060735768848738311276 5.4105700321512353312 y final 0.060735768848737638204 5.4105700321512353312 z final 0.060735768848741530923 5.4105700321512326667 xy final -1.5907556696705734889e-15 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0.060735768848738311276 5.4105700321512353312 y final 0.060735768848737638204 5.4105700321512353312 z final 0.060735768848741530923 5.4105700321512326667 xy final -1.5907556696705734889e-15 xz final -1.3149158303151476022e-15 yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0.060735768848738311276 5.4105700321512353312 y final 0.060735768848737638204 5.4105700321512353312 z final 0.060735768848741530923 5.4105700321512326667 xy final -1.5907556696705734889e-15 xz final -1.3149158303151476022e-15 yz final 3.957182170635045005e-16 remap Changing box ... triclinic box = (0.060735769 0.061177096 0.061177096) to (5.41057 5.4498851 5.4498851) with tilt (-1.6023147e-15 -1.3244705e-15 3.9859364e-16) triclinic box = (0.060735769 0.060735769 0.061177096) to (5.41057 5.41057 5.4498851) with tilt (-1.6023147e-15 -1.3244705e-15 3.9859364e-16) triclinic box = (0.060735769 0.060735769 0.060735769) to (5.41057 5.41057 5.41057) with tilt (-1.6023147e-15 -1.3244705e-15 3.9859364e-16) triclinic box = (0.060735769 0.060735769 0.060735769) to (5.41057 5.41057 5.41057) with tilt (-1.5907557e-15 -1.3244705e-15 3.9859364e-16) triclinic box = (0.060735769 0.060735769 0.060735769) to (5.41057 5.41057 5.41057) with tilt (-1.5907557e-15 -1.3149158e-15 3.9859364e-16) triclinic box = (0.060735769 0.060735769 0.060735769) to (5.41057 5.41057 5.41057) with tilt (-1.5907557e-15 -1.3149158e-15 3.9571822e-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) = 0.18884188 estimated absolute RMS force accuracy = 2.4525426e-05 estimated relative force accuracy = 1.7031966e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 22.71 | 22.71 | 22.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 225 0 -4.6865234 -363.65388 -363.65388 -363.65388 2.2575315e-09 3.8860252e-09 2.1464978e-09 -4.6865234 -363.65388 -363.65388 -363.65388 2.2575315e-09 3.8860252e-09 2.1464978e-09 228 0 -4.6865252 -0.081541461 -0.081541472 -0.081541468 -3.3964181e-09 -6.1404533e-09 -4.5577262e-09 -4.6865252 -0.081541461 -0.081541472 -0.081541468 -3.3964181e-09 -6.1404533e-09 -4.5577262e-09 Loop time of 0.0193998 on 1 procs for 3 steps with 24 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -4.686523358057 -4.68652520635722 -4.68652520635722 Force two-norm initial, final = 0.06019487 1.3494067e-05 Force max component initial, final = 0.034753524 7.7908035e-06 Final line search alpha, max atom move = 0.5 3.8954018e-06 Iterations, force evaluations = 3 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017505 | 0.017505 | 0.017505 | 0.0 | 90.23 Bond | 2.506e-06 | 2.506e-06 | 2.506e-06 | 0.0 | 0.01 Kspace | 3.724e-05 | 3.724e-05 | 3.724e-05 | 0.0 | 0.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00086057 | 0.00086057 | 0.00086057 | 0.0 | 4.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.592e-06 | 1.592e-06 | 1.592e-06 | 0.0 | 0.01 Other | | 0.0009927 | | | 5.12 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83564 ave 83564 max 83564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83564 Ave neighs/atom = 3481.8333 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) = 0.1888431 estimated absolute RMS force accuracy = 2.4528393e-05 estimated relative force accuracy = 1.7034027e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 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) = 20.46 | 20.46 | 20.46 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 228 4.0614179e-12 -4.6865252 -0.081625519 -0.081625519 -0.081625511 -6.876534e-10 1.759903e-09 3.1752892e-09 -4.6865252 -0.081625519 -0.081625519 -0.081625511 -6.876534e-10 1.759903e-09 3.1752892e-09 229 4.725198e-11 -4.6865252 -0.08162552 -0.08162552 -0.081625513 -1.490606e-09 1.2870559e-09 1.9850729e-09 -4.6865252 -0.08162552 -0.08162552 -0.081625513 -1.490606e-09 1.2870559e-09 1.9850729e-09 Loop time of 0.00786153 on 1 procs for 1 steps with 24 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -4.68652520505636 -4.68652520505636 -4.68652520505636 Force two-norm initial, final = 1.0008119e-11 1.1322088e-10 Force max component initial, final = 4.0614179e-12 4.725198e-11 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 | 0.0074305 | 0.0074305 | 0.0074305 | 0.0 | 94.52 Bond | 1.243e-06 | 1.243e-06 | 1.243e-06 | 0.0 | 0.02 Kspace | 1.6231e-05 | 1.6231e-05 | 1.6231e-05 | 0.0 | 0.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 4.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.712e-05 | | | 0.60 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83564 ave 83564 max 83564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83564 Ave neighs/atom = 3481.8333 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 = (5.34917575641634, 0.0, 0.0) Angstrom print "Relaxed b = (${xy_A}, ${dely_A}, 0.0) Angstrom" Relaxed b = (-2.96480069699716e-15, 5.34917575641634, 0.0) Angstrom print "Relaxed c = (${xz_A}, ${yz_A}, ${delz_A}) Angstrom" Relaxed c = (-2.26842123841187e-14, -1.77603016947196e-14, 5.3491757564163) Angstrom print "Energy per atom = ${E_eV} eV/atom" Energy per atom = -4.68652520505636 eV/atom print "======================================" ====================================== print "${delx_A}" file ${resultsfile} print "${delx_A}" file output/lammps_results0.txt 5.34917575641634 print "${dely_A}" append ${resultsfile} print "${dely_A}" append output/lammps_results0.txt 5.34917575641634 print "${delz_A}" append ${resultsfile} print "${delz_A}" append output/lammps_results0.txt 5.3491757564163 print "${xy_A}" append ${resultsfile} print "${xy_A}" append output/lammps_results0.txt -2.96480069699716e-15 print "${xz_A}" append ${resultsfile} print "${xz_A}" append output/lammps_results0.txt -2.26842123841187e-14 print "${yz_A}" append ${resultsfile} print "${yz_A}" append output/lammps_results0.txt -1.77603016947196e-14 print "${E_eV}" append ${resultsfile} print "${E_eV}" append output/lammps_results0.txt -4.68652520505636 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) = 0.1888431 estimated absolute RMS force accuracy = 2.4528393e-05 estimated relative force accuracy = 1.7034027e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Total wall time: 0:00:01