# Initialize model boundary p p p kim init ${model} metal unit_conversion_mode kim init Sim_LAMMPS_CoreShell_MitchellFincham_1993_MgO__SM_579243392924_000 metal unit_conversion_mode #=== KIM is looking for 'Portable Models' in these directories === # 1: . # 2: /scratch.global/bwaters/jobs/bwaters/job-73e92f85-1fdb-4bad-95b3-bc2be82f886a-007-15a6fe92-a110-41f3-a2d1-7d0103c6de6a/TE_312580027644_000-and-SM_579243392924_000-1709929944/staged_job_files/repository/mo # 3: /home/tadmor/bwaters/.kim-api/2.3.0+GNU.GNU.GNU.2024-03-08-19-40-46/portable-models-dir # 4: /usr/local/lib/kim-api/portable-models #=== KIM is looking for 'Simulator Models' in these directories === # 1: . # 2: /scratch.global/bwaters/jobs/bwaters/job-73e92f85-1fdb-4bad-95b3-bc2be82f886a-007-15a6fe92-a110-41f3-a2d1-7d0103c6de6a/TE_312580027644_000-and-SM_579243392924_000-1709929944/staged_job_files/repository/sm # 3: /home/tadmor/bwaters/.kim-api/2.3.0+GNU.GNU.GNU.2024-03-08-19-40-46/simulator-models-dir # 4: /usr/local/lib/kim-api/simulator-models #=== BEGIN kim init ========================================== # Using KIM Simulator Model : Sim_LAMMPS_CoreShell_MitchellFincham_1993_MgO__SM_579243392924_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 ${datafile} read_data input0.dat Reading data file ... orthogonal box = (0 0 0) to (5.6382 5.6382 5.6382) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading bond labelmap ... reading atoms ... 18 atoms scanning bonds ... 1 = max bonds/atom reading bonds ... 6 bonds Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 1 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.000 seconds read_data CPU = 0.007 seconds change_box all triclinic Changing box ... triclinic box = (0 0 0) to (5.6382 5.6382 5.6382) with tilt (0 0 0) kim interactions fixed_types #=== BEGIN kim interactions ================================== variable kim_update equal 0 variable kim_periodic equal 1 comm_modify vel yes bond_style harmonic if "${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-XXXXXXTTTJfV/cs.lammps pair_coeff * * 0.0 1.0 0.0 0.0 0.0 # Mg2+ is unpolarized and does not have non-Coulombic self-interactions if """ $(is_typelabel(atom,Mg)) """ then """ mass Mg 24.305 """ """ set type Mg charge 2. """ mass Mg 24.305 set type Mg charge 2. Setting atom values ... 6 settings made for charge if """ $(is_typelabel(atom,OC)) """ then """ mass OC 14.639 """ """ set type OC charge 0.9345 """ mass OC 14.639 set type OC charge 0.9345 Setting atom values ... 6 settings made for charge if """ $(is_typelabel(atom,OS)) """ then """ mass OS 1.360 """ """ set type OS charge -2.9345 """ """ pair_coeff OS OS 22764.5 0.1490 0.0 20.37 0.0 """ mass OS 1.360 set type OS charge -2.9345 Setting atom values ... 6 settings made for charge pair_coeff OS OS 22764.5 0.1490 0.0 20.37 0.0 if """ $(is_typelabel(atom,Mg)) && $(is_typelabel(atom,OS)) """ then """ pair_coeff Mg OS 1346.6 0.2984 0.0 0.0 0.0 """ pair_coeff Mg OS 1346.6 0.2984 0.0 0.0 0.0 if """ $(is_typelabel(bond,OC-OS)) """ then """ bond_coeff OC-OS 51.71 0.0 """ bond_coeff OC-OS 51.71 0.0 if """ $(is_typelabel(bond,OS-OC)) """ then """ bond_coeff OS-OC 51.71 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 5.6382000000000003226 variable ylo_orig string $(ylo) variable ylo_orig string 0 variable yhi_orig string $(yhi) variable yhi_orig string 5.6382000000000003226 variable zlo_orig string $(zlo) variable zlo_orig string 0 variable zhi_orig string $(zhi) variable zhi_orig string 5.6382000000000003226 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 5.6100090000000006896 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6100090000000006896 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 5.6100090000000006896 y final 0 5.6100090000000006896 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6100090000000006896 y final 0 5.6100090000000006896 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 5.6100090000000006896 y final 0 5.6100090000000006896 z final 0 5.6100090000000006896 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6100090000000006896 y final 0 5.6100090000000006896 z final 0 5.6100090000000006896 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6100090000000006896 y final 0 5.6100090000000006896 z final 0 5.6100090000000006896 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6100090000000006896 y final 0 5.6100090000000006896 z final 0 5.6100090000000006896 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.610009 5.6382 5.6382) with tilt (0 0 0) triclinic box = (0 0 0) to (5.610009 5.610009 5.6382) with tilt (0 0 0) triclinic box = (0 0 0) to (5.610009 5.610009 5.610009) with tilt (0 0 0) triclinic box = (0 0 0) to (5.610009 5.610009 5.610009) with tilt (0 0 0) triclinic box = (0 0 0) to (5.610009 5.610009 5.610009) with tilt (0 0 0) triclinic box = (0 0 0) to (5.610009 5.610009 5.610009) 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_579243392924_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) G vector (1/distance) = 0.1828393 estimated absolute RMS force accuracy = 1.6537752e-05 estimated relative force accuracy = 1.1484833e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 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) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.6082248e-14 -13.543105 -27285.916 -27285.916 -27285.916 -1.7157483e-10 1.0415414e-09 3.448422e-09 -13.543105 -27285.916 -27285.916 -27285.916 -1.7157483e-10 1.0415414e-09 3.448422e-09 Loop time of 2.444e-06 on 1 procs for 0 steps with 18 atoms 40.9% 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 | | 2.444e-06 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41484 ave 41484 max 41484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41484 Ave neighs/atom = 2304.6667 Ave special neighs/atom = 0.66666667 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 27285.91577259224141 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 5.611418549999999783 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.611418549999999783 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 5.611418549999999783 y final 0 5.611418549999999783 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.611418549999999783 y final 0 5.611418549999999783 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 5.611418549999999783 y final 0 5.611418549999999783 z final 0 5.611418549999999783 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.611418549999999783 y final 0 5.611418549999999783 z final 0 5.611418549999999783 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.611418549999999783 y final 0 5.611418549999999783 z final 0 5.611418549999999783 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.611418549999999783 y final 0 5.611418549999999783 z final 0 5.611418549999999783 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.6114185 5.610009 5.610009) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6114185 5.6114185 5.610009) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6114185 5.6114185 5.6114185) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6114185 5.6114185 5.6114185) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6114185 5.6114185 5.6114185) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6114185 5.6114185 5.6114185) 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) G vector (1/distance) = 0.18283672 estimated absolute RMS force accuracy = 1.6536245e-05 estimated relative force accuracy = 1.1483786e-06 KSpace vectors: actual max1d max3d = 13 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.185 | 9.185 | 9.185 Mbytes Step v_fmax_eVperA v_E_eV v_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 5.4622973e-14 -13.542977 -28238.988 -28238.988 -28238.988 1.1129952e-09 -8.5466328e-10 -2.8081265e-09 -13.542977 -28238.988 -28238.988 -28238.988 1.1129952e-09 -8.5466328e-10 -2.8081265e-09 Loop time of 7.52e-07 on 1 procs for 0 steps with 18 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 | | 7.52e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40764 ave 40764 max 40764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40764 Ave neighs/atom = 2264.6667 Ave special neighs/atom = 0.66666667 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 5.6128281000000006529 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6128281000000006529 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 5.6128281000000006529 y final 0 5.6128281000000006529 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6128281000000006529 y final 0 5.6128281000000006529 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 5.6128281000000006529 y final 0 5.6128281000000006529 z final 0 5.6128281000000006529 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6128281000000006529 y final 0 5.6128281000000006529 z final 0 5.6128281000000006529 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6128281000000006529 y final 0 5.6128281000000006529 z final 0 5.6128281000000006529 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6128281000000006529 y final 0 5.6128281000000006529 z final 0 5.6128281000000006529 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.6128281 5.6114185 5.6114185) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6128281 5.6128281 5.6114185) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6128281 5.6128281 5.6128281) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6128281 5.6128281 5.6128281) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6128281 5.6128281 5.6128281) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6128281 5.6128281 5.6128281) 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) G vector (1/distance) = 0.18283415 estimated absolute RMS force accuracy = 1.6534739e-05 estimated relative force accuracy = 1.1482741e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.5721426e-14 -13.542836 -29185.493 -29185.493 -29185.493 -3.4100585e-10 1.7075691e-09 2.5756259e-09 -13.542836 -29185.493 -29185.493 -29185.493 -3.4100585e-10 1.7075691e-09 2.5756259e-09 Loop time of 1.222e-06 on 1 procs for 0 steps with 18 atoms 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.222e-06 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40764 ave 40764 max 40764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40764 Ave neighs/atom = 2264.6667 Ave special neighs/atom = 0.66666667 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 5.6142376500000006345 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6142376500000006345 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 5.6142376500000006345 y final 0 5.6142376500000006345 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6142376500000006345 y final 0 5.6142376500000006345 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 5.6142376500000006345 y final 0 5.6142376500000006345 z final 0 5.6142376500000006345 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6142376500000006345 y final 0 5.6142376500000006345 z final 0 5.6142376500000006345 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6142376500000006345 y final 0 5.6142376500000006345 z final 0 5.6142376500000006345 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6142376500000006345 y final 0 5.6142376500000006345 z final 0 5.6142376500000006345 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.6142377 5.6128281 5.6128281) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6142377 5.6142377 5.6128281) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6142377 5.6142377 5.6142377) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6142377 5.6142377 5.6142377) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6142377 5.6142377 5.6142377) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6142377 5.6142377 5.6142377) 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) G vector (1/distance) = 0.18283157 estimated absolute RMS force accuracy = 1.6533235e-05 estimated relative force accuracy = 1.1481697e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 4.6185278e-14 -13.542703 -30131.777 -30131.777 -30131.777 -9.4896462e-11 -1.1199239e-09 -4.2770566e-11 -13.542703 -30131.777 -30131.777 -30131.777 -9.4896462e-11 -1.1199239e-09 -4.2770566e-11 Loop time of 7.61e-07 on 1 procs for 0 steps with 18 atoms 262.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40764 ave 40764 max 40764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40764 Ave neighs/atom = 2264.6667 Ave special neighs/atom = 0.66666667 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 5.6156472000000006162 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6156472000000006162 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 5.6156472000000006162 y final 0 5.6156472000000006162 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6156472000000006162 y final 0 5.6156472000000006162 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 5.6156472000000006162 y final 0 5.6156472000000006162 z final 0 5.6156472000000006162 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6156472000000006162 y final 0 5.6156472000000006162 z final 0 5.6156472000000006162 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6156472000000006162 y final 0 5.6156472000000006162 z final 0 5.6156472000000006162 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6156472000000006162 y final 0 5.6156472000000006162 z final 0 5.6156472000000006162 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.6156472 5.6142377 5.6142377) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6156472 5.6156472 5.6142377) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6156472 5.6156472 5.6156472) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6156472 5.6156472 5.6156472) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6156472 5.6156472 5.6156472) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6156472 5.6156472 5.6156472) 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) G vector (1/distance) = 0.182829 estimated absolute RMS force accuracy = 1.6531733e-05 estimated relative force accuracy = 1.1480653e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.1086245e-14 -13.542568 -31076.141 -31076.141 -31076.141 -2.6638465e-10 5.6955491e-10 -5.0237272e-10 -13.542568 -31076.141 -31076.141 -31076.141 -2.6638465e-10 5.6955491e-10 -5.0237272e-10 Loop time of 7.02e-07 on 1 procs for 0 steps with 18 atoms 142.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40764 ave 40764 max 40764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40764 Ave neighs/atom = 2264.6667 Ave special neighs/atom = 0.66666667 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 5.6170567499999997096 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6170567499999997096 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 5.6170567499999997096 y final 0 5.6170567499999997096 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6170567499999997096 y final 0 5.6170567499999997096 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 5.6170567499999997096 y final 0 5.6170567499999997096 z final 0 5.6170567499999997096 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6170567499999997096 y final 0 5.6170567499999997096 z final 0 5.6170567499999997096 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6170567499999997096 y final 0 5.6170567499999997096 z final 0 5.6170567499999997096 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6170567499999997096 y final 0 5.6170567499999997096 z final 0 5.6170567499999997096 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.6170567 5.6156472 5.6156472) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6170567 5.6170567 5.6156472) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6170567 5.6170567 5.6170567) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6170567 5.6170567 5.6170567) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6170567 5.6170567 5.6170567) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6170567 5.6170567 5.6170567) 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) G vector (1/distance) = 0.18282642 estimated absolute RMS force accuracy = 1.6530231e-05 estimated relative force accuracy = 1.147961e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_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 5.3734794e-14 -13.542411 -32014.939 -32014.939 -32014.939 3.2925039e-11 1.0788769e-09 2.9528586e-09 -13.542411 -32014.939 -32014.939 -32014.939 3.2925039e-11 1.0788769e-09 2.9528586e-09 Loop time of 7.32e-07 on 1 procs for 0 steps with 18 atoms 136.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40764 ave 40764 max 40764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40764 Ave neighs/atom = 2264.6667 Ave special neighs/atom = 0.66666667 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 5.6184663000000005795 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6184663000000005795 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 5.6184663000000005795 y final 0 5.6184663000000005795 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6184663000000005795 y final 0 5.6184663000000005795 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 5.6184663000000005795 y final 0 5.6184663000000005795 z final 0 5.6184663000000005795 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6184663000000005795 y final 0 5.6184663000000005795 z final 0 5.6184663000000005795 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6184663000000005795 y final 0 5.6184663000000005795 z final 0 5.6184663000000005795 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6184663000000005795 y final 0 5.6184663000000005795 z final 0 5.6184663000000005795 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.6184663 5.6170567 5.6170567) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6184663 5.6184663 5.6170567) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6184663 5.6184663 5.6184663) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6184663 5.6184663 5.6184663) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6184663 5.6184663 5.6184663) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6184663 5.6184663 5.6184663) 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) G vector (1/distance) = 0.18282385 estimated absolute RMS force accuracy = 1.6528732e-05 estimated relative force accuracy = 1.1478569e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_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 5.5067062e-14 -13.542269 -32952.132 -32952.132 -32952.132 7.8648244e-10 -3.9895868e-10 -3.5296933e-09 -13.542269 -32952.132 -32952.132 -32952.132 7.8648244e-10 -3.9895868e-10 -3.5296933e-09 Loop time of 8.31e-07 on 1 procs for 0 steps with 18 atoms 361.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.31e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40764 ave 40764 max 40764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40764 Ave neighs/atom = 2264.6667 Ave special neighs/atom = 0.66666667 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 5.6198758500000005611 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6198758500000005611 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 5.6198758500000005611 y final 0 5.6198758500000005611 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6198758500000005611 y final 0 5.6198758500000005611 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 5.6198758500000005611 y final 0 5.6198758500000005611 z final 0 5.6198758500000005611 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6198758500000005611 y final 0 5.6198758500000005611 z final 0 5.6198758500000005611 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6198758500000005611 y final 0 5.6198758500000005611 z final 0 5.6198758500000005611 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6198758500000005611 y final 0 5.6198758500000005611 z final 0 5.6198758500000005611 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.6198759 5.6184663 5.6184663) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6198759 5.6198759 5.6184663) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6198759 5.6198759 5.6198759) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6198759 5.6198759 5.6198759) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6198759 5.6198759 5.6198759) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6198759 5.6198759 5.6198759) 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) G vector (1/distance) = 0.18282128 estimated absolute RMS force accuracy = 1.6527233e-05 estimated relative force accuracy = 1.1477528e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_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 6.1173289e-14 -13.542115 -33886.728 -33886.728 -33886.728 3.1827833e-10 2.5827529e-09 3.8583795e-11 -13.542115 -33886.728 -33886.728 -33886.728 3.1827833e-10 2.5827529e-09 3.8583795e-11 Loop time of 8.92e-07 on 1 procs for 0 steps with 18 atoms 224.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40764 ave 40764 max 40764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40764 Ave neighs/atom = 2264.6667 Ave special neighs/atom = 0.66666667 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 5.6212854000000005428 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6212854000000005428 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 5.6212854000000005428 y final 0 5.6212854000000005428 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6212854000000005428 y final 0 5.6212854000000005428 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 5.6212854000000005428 y final 0 5.6212854000000005428 z final 0 5.6212854000000005428 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6212854000000005428 y final 0 5.6212854000000005428 z final 0 5.6212854000000005428 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6212854000000005428 y final 0 5.6212854000000005428 z final 0 5.6212854000000005428 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6212854000000005428 y final 0 5.6212854000000005428 z final 0 5.6212854000000005428 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.6212854 5.6198759 5.6198759) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6212854 5.6212854 5.6198759) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6212854 5.6212854 5.6212854) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6212854 5.6212854 5.6212854) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6212854 5.6212854 5.6212854) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6212854 5.6212854 5.6212854) 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) G vector (1/distance) = 0.1828187 estimated absolute RMS force accuracy = 1.6525736e-05 estimated relative force accuracy = 1.1476488e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_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 6.6974204e-14 -13.541952 -34817.994 -34817.994 -34817.994 -9.0891079e-10 -1.6428958e-09 1.7707623e-09 -13.541952 -34817.994 -34817.994 -34817.994 -9.0891079e-10 -1.6428958e-09 1.7707623e-09 Loop time of 8.32e-07 on 1 procs for 0 steps with 18 atoms 240.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40764 ave 40764 max 40764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40764 Ave neighs/atom = 2264.6667 Ave special neighs/atom = 0.66666667 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 5.6226949500000005244 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6226949500000005244 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 5.6226949500000005244 y final 0 5.6226949500000005244 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6226949500000005244 y final 0 5.6226949500000005244 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 5.6226949500000005244 y final 0 5.6226949500000005244 z final 0 5.6226949500000005244 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6226949500000005244 y final 0 5.6226949500000005244 z final 0 5.6226949500000005244 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6226949500000005244 y final 0 5.6226949500000005244 z final 0 5.6226949500000005244 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6226949500000005244 y final 0 5.6226949500000005244 z final 0 5.6226949500000005244 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.622695 5.6212854 5.6212854) with tilt (0 0 0) triclinic box = (0 0 0) to (5.622695 5.622695 5.6212854) with tilt (0 0 0) triclinic box = (0 0 0) to (5.622695 5.622695 5.622695) with tilt (0 0 0) triclinic box = (0 0 0) to (5.622695 5.622695 5.622695) with tilt (0 0 0) triclinic box = (0 0 0) to (5.622695 5.622695 5.622695) with tilt (0 0 0) triclinic box = (0 0 0) to (5.622695 5.622695 5.622695) 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) G vector (1/distance) = 0.18281613 estimated absolute RMS force accuracy = 1.652424e-05 estimated relative force accuracy = 1.147545e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 6.3060668e-14 -13.541785 -35745.253 -35745.253 -35745.253 -3.5304098e-10 -4.9312144e-10 -1.8720449e-09 -13.541785 -35745.253 -35745.253 -35745.253 -3.5304098e-10 -4.9312144e-10 -1.8720449e-09 Loop time of 8.61e-07 on 1 procs for 0 steps with 18 atoms 116.1% 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 | | 8.61e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40764 ave 40764 max 40764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40764 Ave neighs/atom = 2264.6667 Ave special neighs/atom = 0.66666667 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 5.6241045000000005061 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6241045000000005061 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 5.6241045000000005061 y final 0 5.6241045000000005061 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6241045000000005061 y final 0 5.6241045000000005061 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 5.6241045000000005061 y final 0 5.6241045000000005061 z final 0 5.6241045000000005061 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6241045000000005061 y final 0 5.6241045000000005061 z final 0 5.6241045000000005061 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6241045000000005061 y final 0 5.6241045000000005061 z final 0 5.6241045000000005061 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6241045000000005061 y final 0 5.6241045000000005061 z final 0 5.6241045000000005061 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.6241045 5.622695 5.622695) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6241045 5.6241045 5.622695) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6241045 5.6241045 5.6241045) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6241045 5.6241045 5.6241045) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6241045 5.6241045 5.6241045) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6241045 5.6241045 5.6241045) 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) G vector (1/distance) = 0.18281356 estimated absolute RMS force accuracy = 1.6522746e-05 estimated relative force accuracy = 1.1474412e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 8.5986773e-14 -13.541629 -36671.83 -36671.83 -36671.83 -1.0743471e-11 2.1000883e-09 3.4230913e-09 -13.541629 -36671.83 -36671.83 -36671.83 -1.0743471e-11 2.1000883e-09 3.4230913e-09 Loop time of 8.92e-07 on 1 procs for 0 steps with 18 atoms 112.1% 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 | | 8.92e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40764 ave 40764 max 40764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40764 Ave neighs/atom = 2264.6667 Ave special neighs/atom = 0.66666667 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 5.6255140500000004877 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6255140500000004877 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 5.6255140500000004877 y final 0 5.6255140500000004877 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6255140500000004877 y final 0 5.6255140500000004877 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 5.6255140500000004877 y final 0 5.6255140500000004877 z final 0 5.6255140500000004877 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6255140500000004877 y final 0 5.6255140500000004877 z final 0 5.6255140500000004877 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6255140500000004877 y final 0 5.6255140500000004877 z final 0 5.6255140500000004877 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6255140500000004877 y final 0 5.6255140500000004877 z final 0 5.6255140500000004877 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.6255141 5.6241045 5.6241045) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6255141 5.6255141 5.6241045) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6255141 5.6255141 5.6255141) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6255141 5.6255141 5.6255141) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6255141 5.6255141 5.6255141) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6255141 5.6255141 5.6255141) 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) G vector (1/distance) = 0.18281099 estimated absolute RMS force accuracy = 1.6521253e-05 estimated relative force accuracy = 1.1473375e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 9.8809849e-14 -13.541444 -37592.57 -37592.57 -37592.57 6.6631365e-10 -1.4142677e-09 -2.5551686e-09 -13.541444 -37592.57 -37592.57 -37592.57 6.6631365e-10 -1.4142677e-09 -2.5551686e-09 Loop time of 7.82e-07 on 1 procs for 0 steps with 18 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40764 ave 40764 max 40764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40764 Ave neighs/atom = 2264.6667 Ave special neighs/atom = 0.66666667 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 5.6269236000000004694 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6269236000000004694 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 5.6269236000000004694 y final 0 5.6269236000000004694 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6269236000000004694 y final 0 5.6269236000000004694 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 5.6269236000000004694 y final 0 5.6269236000000004694 z final 0 5.6269236000000004694 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6269236000000004694 y final 0 5.6269236000000004694 z final 0 5.6269236000000004694 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6269236000000004694 y final 0 5.6269236000000004694 z final 0 5.6269236000000004694 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6269236000000004694 y final 0 5.6269236000000004694 z final 0 5.6269236000000004694 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.6269236 5.6255141 5.6255141) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6269236 5.6269236 5.6255141) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6269236 5.6269236 5.6269236) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6269236 5.6269236 5.6269236) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6269236 5.6269236 5.6269236) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6269236 5.6269236 5.6269236) 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) G vector (1/distance) = 0.18280842 estimated absolute RMS force accuracy = 1.6519761e-05 estimated relative force accuracy = 1.1472339e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_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 6.5281114e-14 -13.541268 -38513.054 -38513.054 -38513.054 3.4046758e-10 -1.0998013e-09 -4.4295421e-09 -13.541268 -38513.054 -38513.054 -38513.054 3.4046758e-10 -1.0998013e-09 -4.4295421e-09 Loop time of 7.51e-07 on 1 procs for 0 steps with 18 atoms 133.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40764 ave 40764 max 40764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40764 Ave neighs/atom = 2264.6667 Ave special neighs/atom = 0.66666667 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 5.628333150000000451 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.628333150000000451 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 5.628333150000000451 y final 0 5.628333150000000451 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.628333150000000451 y final 0 5.628333150000000451 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 5.628333150000000451 y final 0 5.628333150000000451 z final 0 5.628333150000000451 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.628333150000000451 y final 0 5.628333150000000451 z final 0 5.628333150000000451 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.628333150000000451 y final 0 5.628333150000000451 z final 0 5.628333150000000451 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.628333150000000451 y final 0 5.628333150000000451 z final 0 5.628333150000000451 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.6283332 5.6269236 5.6269236) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6283332 5.6283332 5.6269236) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6283332 5.6283332 5.6283332) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6283332 5.6283332 5.6283332) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6283332 5.6283332 5.6283332) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6283332 5.6283332 5.6283332) 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) G vector (1/distance) = 0.18280585 estimated absolute RMS force accuracy = 1.651827e-05 estimated relative force accuracy = 1.1471304e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_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 6.5059069e-14 -13.541099 -39429.859 -39429.859 -39429.859 -2.2762436e-10 9.208234e-10 1.1095472e-09 -13.541099 -39429.859 -39429.859 -39429.859 -2.2762436e-10 9.208234e-10 1.1095472e-09 Loop time of 6.91e-07 on 1 procs for 0 steps with 18 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40764 ave 40764 max 40764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40764 Ave neighs/atom = 2264.6667 Ave special neighs/atom = 0.66666667 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 5.6297427000000004327 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6297427000000004327 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 5.6297427000000004327 y final 0 5.6297427000000004327 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6297427000000004327 y final 0 5.6297427000000004327 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 5.6297427000000004327 y final 0 5.6297427000000004327 z final 0 5.6297427000000004327 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6297427000000004327 y final 0 5.6297427000000004327 z final 0 5.6297427000000004327 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6297427000000004327 y final 0 5.6297427000000004327 z final 0 5.6297427000000004327 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6297427000000004327 y final 0 5.6297427000000004327 z final 0 5.6297427000000004327 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.6297427 5.6283332 5.6283332) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6297427 5.6297427 5.6283332) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6297427 5.6297427 5.6297427) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6297427 5.6297427 5.6297427) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6297427 5.6297427 5.6297427) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6297427 5.6297427 5.6297427) 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) G vector (1/distance) = 0.18280329 estimated absolute RMS force accuracy = 1.6516781e-05 estimated relative force accuracy = 1.147027e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_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 5.5233595e-14 -13.540902 -40335.151 -40335.151 -40335.151 1.4861139e-10 -2.7814221e-09 -9.6057567e-10 -13.540902 -40335.151 -40335.151 -40335.151 1.4861139e-10 -2.7814221e-09 -9.6057567e-10 Loop time of 6.91e-07 on 1 procs for 0 steps with 18 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40764 ave 40764 max 40764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40764 Ave neighs/atom = 2264.6667 Ave special neighs/atom = 0.66666667 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 5.6311522500000004143 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6311522500000004143 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 5.6311522500000004143 y final 0 5.6311522500000004143 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6311522500000004143 y final 0 5.6311522500000004143 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 5.6311522500000004143 y final 0 5.6311522500000004143 z final 0 5.6311522500000004143 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6311522500000004143 y final 0 5.6311522500000004143 z final 0 5.6311522500000004143 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6311522500000004143 y final 0 5.6311522500000004143 z final 0 5.6311522500000004143 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6311522500000004143 y final 0 5.6311522500000004143 z final 0 5.6311522500000004143 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.6311523 5.6297427 5.6297427) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6311523 5.6311523 5.6297427) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6311523 5.6311523 5.6311523) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6311523 5.6311523 5.6311523) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6311523 5.6311523 5.6311523) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6311523 5.6311523 5.6311523) 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) G vector (1/distance) = 0.18280072 estimated absolute RMS force accuracy = 1.6515294e-05 estimated relative force accuracy = 1.1469237e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 7.7271523e-14 -13.540716 -41246.398 -41246.398 -41246.398 1.7203576e-10 8.2471752e-10 3.2328552e-09 -13.540716 -41246.398 -41246.398 -41246.398 1.7203576e-10 8.2471752e-10 3.2328552e-09 Loop time of 7.12e-07 on 1 procs for 0 steps with 18 atoms 140.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.12e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40764 ave 40764 max 40764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40764 Ave neighs/atom = 2264.6667 Ave special neighs/atom = 0.66666667 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 5.632561800000000396 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.632561800000000396 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 5.632561800000000396 y final 0 5.632561800000000396 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.632561800000000396 y final 0 5.632561800000000396 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 5.632561800000000396 y final 0 5.632561800000000396 z final 0 5.632561800000000396 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.632561800000000396 y final 0 5.632561800000000396 z final 0 5.632561800000000396 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.632561800000000396 y final 0 5.632561800000000396 z final 0 5.632561800000000396 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.632561800000000396 y final 0 5.632561800000000396 z final 0 5.632561800000000396 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.6325618 5.6311523 5.6311523) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6325618 5.6325618 5.6311523) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6325618 5.6325618 5.6325618) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6325618 5.6325618 5.6325618) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6325618 5.6325618 5.6325618) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6325618 5.6325618 5.6325618) 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) G vector (1/distance) = 0.18279815 estimated absolute RMS force accuracy = 1.6513808e-05 estimated relative force accuracy = 1.1468205e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_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 4.1328052e-14 -13.540517 -42153.598 -42153.598 -42153.598 -3.4907269e-10 2.261856e-09 7.1973637e-10 -13.540517 -42153.598 -42153.598 -42153.598 -3.4907269e-10 2.261856e-09 7.1973637e-10 Loop time of 7.82e-07 on 1 procs for 0 steps with 18 atoms 127.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40764 ave 40764 max 40764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40764 Ave neighs/atom = 2264.6667 Ave special neighs/atom = 0.66666667 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 5.6339713500000003776 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6339713500000003776 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 5.6339713500000003776 y final 0 5.6339713500000003776 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6339713500000003776 y final 0 5.6339713500000003776 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 5.6339713500000003776 y final 0 5.6339713500000003776 z final 0 5.6339713500000003776 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6339713500000003776 y final 0 5.6339713500000003776 z final 0 5.6339713500000003776 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6339713500000003776 y final 0 5.6339713500000003776 z final 0 5.6339713500000003776 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6339713500000003776 y final 0 5.6339713500000003776 z final 0 5.6339713500000003776 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.6339714 5.6325618 5.6325618) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6339714 5.6339714 5.6325618) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6339714 5.6339714 5.6339714) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6339714 5.6339714 5.6339714) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6339714 5.6339714 5.6339714) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6339714 5.6339714 5.6339714) 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) G vector (1/distance) = 0.18279558 estimated absolute RMS force accuracy = 1.6512323e-05 estimated relative force accuracy = 1.1467173e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_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 4.4075854e-14 -13.54033 -43061.037 -43061.037 -43061.037 -4.1543123e-10 5.247437e-10 -1.1976397e-09 -13.54033 -43061.037 -43061.037 -43061.037 -4.1543123e-10 5.247437e-10 -1.1976397e-09 Loop time of 7.82e-07 on 1 procs for 0 steps with 18 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40404 ave 40404 max 40404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40404 Ave neighs/atom = 2244.6667 Ave special neighs/atom = 0.66666667 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 5.6353809000000003593 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6353809000000003593 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 5.6353809000000003593 y final 0 5.6353809000000003593 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6353809000000003593 y final 0 5.6353809000000003593 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 5.6353809000000003593 y final 0 5.6353809000000003593 z final 0 5.6353809000000003593 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6353809000000003593 y final 0 5.6353809000000003593 z final 0 5.6353809000000003593 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6353809000000003593 y final 0 5.6353809000000003593 z final 0 5.6353809000000003593 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6353809000000003593 y final 0 5.6353809000000003593 z final 0 5.6353809000000003593 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.6353809 5.6339714 5.6339714) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6353809 5.6353809 5.6339714) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6353809 5.6353809 5.6353809) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6353809 5.6353809 5.6353809) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6353809 5.6353809 5.6353809) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6353809 5.6353809 5.6353809) 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) G vector (1/distance) = 0.18279302 estimated absolute RMS force accuracy = 1.6510839e-05 estimated relative force accuracy = 1.1466143e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 7.1720407e-14 -13.540111 -43959.914 -43959.914 -43959.914 1.2305293e-09 2.66655e-09 1.0901438e-09 -13.540111 -43959.914 -43959.914 -43959.914 1.2305293e-09 2.66655e-09 1.0901438e-09 Loop time of 8.92e-07 on 1 procs for 0 steps with 18 atoms 112.1% 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 | | 8.92e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40404 ave 40404 max 40404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40404 Ave neighs/atom = 2244.6667 Ave special neighs/atom = 0.66666667 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 5.6367904500000003409 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6367904500000003409 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 5.6367904500000003409 y final 0 5.6367904500000003409 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6367904500000003409 y final 0 5.6367904500000003409 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 5.6367904500000003409 y final 0 5.6367904500000003409 z final 0 5.6367904500000003409 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6367904500000003409 y final 0 5.6367904500000003409 z final 0 5.6367904500000003409 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6367904500000003409 y final 0 5.6367904500000003409 z final 0 5.6367904500000003409 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6367904500000003409 y final 0 5.6367904500000003409 z final 0 5.6367904500000003409 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.6367905 5.6353809 5.6353809) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6367905 5.6367905 5.6353809) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6367905 5.6367905 5.6367905) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6367905 5.6367905 5.6367905) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6367905 5.6367905 5.6367905) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6367905 5.6367905 5.6367905) 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) G vector (1/distance) = 0.18279045 estimated absolute RMS force accuracy = 1.6509357e-05 estimated relative force accuracy = 1.1465114e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_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 6.2533312e-14 -13.539904 -44860.192 -44860.192 -44860.192 -6.7048839e-10 7.3398775e-10 -2.6261813e-09 -13.539904 -44860.192 -44860.192 -44860.192 -6.7048839e-10 7.3398775e-10 -2.6261813e-09 Loop time of 7.11e-07 on 1 procs for 0 steps with 18 atoms 281.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40404 ave 40404 max 40404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40404 Ave neighs/atom = 2244.6667 Ave special neighs/atom = 0.66666667 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 5.6382000000000003226 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6382000000000003226 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 5.6382000000000003226 y final 0 5.6382000000000003226 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6382000000000003226 y final 0 5.6382000000000003226 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 5.6382000000000003226 y final 0 5.6382000000000003226 z final 0 5.6382000000000003226 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6382000000000003226 y final 0 5.6382000000000003226 z final 0 5.6382000000000003226 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6382000000000003226 y final 0 5.6382000000000003226 z final 0 5.6382000000000003226 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6382000000000003226 y final 0 5.6382000000000003226 z final 0 5.6382000000000003226 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.6382 5.6367905 5.6367905) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6382 5.6382 5.6367905) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6382 5.6382 5.6382) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6382 5.6382 5.6382) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6382 5.6382 5.6382) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6382 5.6382 5.6382) 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) G vector (1/distance) = 0.18278789 estimated absolute RMS force accuracy = 1.6507876e-05 estimated relative force accuracy = 1.1464085e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_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 5.4622973e-14 -13.539704 -45758.311 -45758.311 -45758.311 2.8690285e-10 -8.0798069e-11 -4.0173508e-09 -13.539704 -45758.311 -45758.311 -45758.311 2.8690285e-10 -8.0798069e-11 -4.0173508e-09 Loop time of 7.71e-07 on 1 procs for 0 steps with 18 atoms 129.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40404 ave 40404 max 40404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40404 Ave neighs/atom = 2244.6667 Ave special neighs/atom = 0.66666667 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 5.6396095500000011924 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6396095500000011924 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 5.6396095500000011924 y final 0 5.6396095500000011924 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6396095500000011924 y final 0 5.6396095500000011924 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 5.6396095500000011924 y final 0 5.6396095500000011924 z final 0 5.6396095500000011924 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6396095500000011924 y final 0 5.6396095500000011924 z final 0 5.6396095500000011924 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6396095500000011924 y final 0 5.6396095500000011924 z final 0 5.6396095500000011924 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6396095500000011924 y final 0 5.6396095500000011924 z final 0 5.6396095500000011924 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.6396096 5.6382 5.6382) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6396096 5.6396096 5.6382) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6396096 5.6396096 5.6396096) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6396096 5.6396096 5.6396096) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6396096 5.6396096 5.6396096) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6396096 5.6396096 5.6396096) 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) G vector (1/distance) = 0.18278532 estimated absolute RMS force accuracy = 1.6506396e-05 estimated relative force accuracy = 1.1463058e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_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 5.2152727e-14 -13.539475 -46650.249 -46650.249 -46650.249 4.5936003e-10 -3.4452333e-10 2.8028326e-09 -13.539475 -46650.249 -46650.249 -46650.249 4.5936003e-10 -3.4452333e-10 2.8028326e-09 Loop time of 7.41e-07 on 1 procs for 0 steps with 18 atoms 135.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40404 ave 40404 max 40404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40404 Ave neighs/atom = 2244.6667 Ave special neighs/atom = 0.66666667 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 5.6410191000000002859 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6410191000000002859 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 5.6410191000000002859 y final 0 5.6410191000000002859 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6410191000000002859 y final 0 5.6410191000000002859 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 5.6410191000000002859 y final 0 5.6410191000000002859 z final 0 5.6410191000000002859 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6410191000000002859 y final 0 5.6410191000000002859 z final 0 5.6410191000000002859 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6410191000000002859 y final 0 5.6410191000000002859 z final 0 5.6410191000000002859 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6410191000000002859 y final 0 5.6410191000000002859 z final 0 5.6410191000000002859 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.6410191 5.6396096 5.6396096) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6410191 5.6410191 5.6396096) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6410191 5.6410191 5.6410191) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6410191 5.6410191 5.6410191) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6410191 5.6410191 5.6410191) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6410191 5.6410191 5.6410191) 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) G vector (1/distance) = 0.18278276 estimated absolute RMS force accuracy = 1.6504918e-05 estimated relative force accuracy = 1.1462031e-06 KSpace vectors: actual max1d max3d = 13 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.185 | 9.185 | 9.185 Mbytes Step v_fmax_eVperA v_E_eV v_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 6.5392136e-14 -13.539264 -47541.224 -47541.224 -47541.224 -2.7942139e-10 4.6070097e-10 -1.2786769e-09 -13.539264 -47541.224 -47541.224 -47541.224 -2.7942139e-10 4.6070097e-10 -1.2786769e-09 Loop time of 7.42e-07 on 1 procs for 0 steps with 18 atoms 134.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40404 ave 40404 max 40404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40404 Ave neighs/atom = 2244.6667 Ave special neighs/atom = 0.66666667 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 5.6424286500000002675 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6424286500000002675 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 5.6424286500000002675 y final 0 5.6424286500000002675 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6424286500000002675 y final 0 5.6424286500000002675 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 5.6424286500000002675 y final 0 5.6424286500000002675 z final 0 5.6424286500000002675 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6424286500000002675 y final 0 5.6424286500000002675 z final 0 5.6424286500000002675 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6424286500000002675 y final 0 5.6424286500000002675 z final 0 5.6424286500000002675 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6424286500000002675 y final 0 5.6424286500000002675 z final 0 5.6424286500000002675 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.6424287 5.6410191 5.6410191) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6424287 5.6424287 5.6410191) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6424287 5.6424287 5.6424287) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6424287 5.6424287 5.6424287) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6424287 5.6424287 5.6424287) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6424287 5.6424287 5.6424287) 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) G vector (1/distance) = 0.1827802 estimated absolute RMS force accuracy = 1.6503441e-05 estimated relative force accuracy = 1.1461006e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.2093438e-14 -13.539035 -48429.587 -48429.587 -48429.587 1.064838e-09 2.7281741e-10 -4.077155e-10 -13.539035 -48429.587 -48429.587 -48429.587 1.064838e-09 2.7281741e-10 -4.077155e-10 Loop time of 7.81e-07 on 1 procs for 0 steps with 18 atoms 256.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.81e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40404 ave 40404 max 40404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40404 Ave neighs/atom = 2244.6667 Ave special neighs/atom = 0.66666667 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 5.643838199999999361 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.643838199999999361 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 5.643838199999999361 y final 0 5.643838199999999361 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.643838199999999361 y final 0 5.643838199999999361 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 5.643838199999999361 y final 0 5.643838199999999361 z final 0 5.643838199999999361 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.643838199999999361 y final 0 5.643838199999999361 z final 0 5.643838199999999361 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.643838199999999361 y final 0 5.643838199999999361 z final 0 5.643838199999999361 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.643838199999999361 y final 0 5.643838199999999361 z final 0 5.643838199999999361 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.6438382 5.6424287 5.6424287) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6438382 5.6438382 5.6424287) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6438382 5.6438382 5.6438382) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6438382 5.6438382 5.6438382) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6438382 5.6438382 5.6438382) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6438382 5.6438382 5.6438382) 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) G vector (1/distance) = 0.18277763 estimated absolute RMS force accuracy = 1.6501966e-05 estimated relative force accuracy = 1.1459981e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.2848056e-13 -13.538811 -49315.328 -49315.328 -49315.328 -2.3401684e-10 -2.7750196e-09 2.0900739e-09 -13.538811 -49315.328 -49315.328 -49315.328 -2.3401684e-10 -2.7750196e-09 2.0900739e-09 Loop time of 7.51e-07 on 1 procs for 0 steps with 18 atoms 133.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40404 ave 40404 max 40404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40404 Ave neighs/atom = 2244.6667 Ave special neighs/atom = 0.66666667 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 5.6452477500000002308 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6452477500000002308 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 5.6452477500000002308 y final 0 5.6452477500000002308 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6452477500000002308 y final 0 5.6452477500000002308 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 5.6452477500000002308 y final 0 5.6452477500000002308 z final 0 5.6452477500000002308 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6452477500000002308 y final 0 5.6452477500000002308 z final 0 5.6452477500000002308 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6452477500000002308 y final 0 5.6452477500000002308 z final 0 5.6452477500000002308 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6452477500000002308 y final 0 5.6452477500000002308 z final 0 5.6452477500000002308 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.6452478 5.6438382 5.6438382) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6452478 5.6452478 5.6438382) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6452478 5.6452478 5.6452478) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6452478 5.6452478 5.6452478) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6452478 5.6452478 5.6452478) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6452478 5.6452478 5.6452478) 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) G vector (1/distance) = 0.18277507 estimated absolute RMS force accuracy = 1.6500492e-05 estimated relative force accuracy = 1.1458957e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.5971226e-14 -13.53858 -50197.743 -50197.743 -50197.743 -5.3173545e-10 -1.0914005e-09 1.9959517e-10 -13.53858 -50197.743 -50197.743 -50197.743 -5.3173545e-10 -1.0914005e-09 1.9959517e-10 Loop time of 7.31e-07 on 1 procs for 0 steps with 18 atoms 136.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40404 ave 40404 max 40404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40404 Ave neighs/atom = 2244.6667 Ave special neighs/atom = 0.66666667 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 5.6466573000000002125 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6466573000000002125 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 5.6466573000000002125 y final 0 5.6466573000000002125 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6466573000000002125 y final 0 5.6466573000000002125 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 5.6466573000000002125 y final 0 5.6466573000000002125 z final 0 5.6466573000000002125 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6466573000000002125 y final 0 5.6466573000000002125 z final 0 5.6466573000000002125 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6466573000000002125 y final 0 5.6466573000000002125 z final 0 5.6466573000000002125 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6466573000000002125 y final 0 5.6466573000000002125 z final 0 5.6466573000000002125 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.6466573 5.6452478 5.6452478) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6466573 5.6466573 5.6452478) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6466573 5.6466573 5.6466573) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6466573 5.6466573 5.6466573) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6466573 5.6466573 5.6466573) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6466573 5.6466573 5.6466573) 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) G vector (1/distance) = 0.18277251 estimated absolute RMS force accuracy = 1.6499019e-05 estimated relative force accuracy = 1.1457934e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 7.1748163e-14 -13.538332 -51075.787 -51075.787 -51075.787 -9.6931647e-10 2.0172666e-09 -3.2921994e-10 -13.538332 -51075.787 -51075.787 -51075.787 -9.6931647e-10 2.0172666e-09 -3.2921994e-10 Loop time of 7.72e-07 on 1 procs for 0 steps with 18 atoms 259.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40404 ave 40404 max 40404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40404 Ave neighs/atom = 2244.6667 Ave special neighs/atom = 0.66666667 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 5.6480668500000001941 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6480668500000001941 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 5.6480668500000001941 y final 0 5.6480668500000001941 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6480668500000001941 y final 0 5.6480668500000001941 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 5.6480668500000001941 y final 0 5.6480668500000001941 z final 0 5.6480668500000001941 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6480668500000001941 y final 0 5.6480668500000001941 z final 0 5.6480668500000001941 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6480668500000001941 y final 0 5.6480668500000001941 z final 0 5.6480668500000001941 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6480668500000001941 y final 0 5.6480668500000001941 z final 0 5.6480668500000001941 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.6480669 5.6466573 5.6466573) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6480669 5.6480669 5.6466573) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6480669 5.6480669 5.6480669) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6480669 5.6480669 5.6480669) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6480669 5.6480669 5.6480669) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6480669 5.6480669 5.6480669) 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) G vector (1/distance) = 0.18276995 estimated absolute RMS force accuracy = 1.6497547e-05 estimated relative force accuracy = 1.1456913e-06 KSpace vectors: actual max1d max3d = 13 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.185 | 9.185 | 9.185 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.907985e-14 -13.538102 -51954.839 -51954.839 -51954.839 -9.2461078e-11 -2.9433394e-10 -1.6969043e-09 -13.538102 -51954.839 -51954.839 -51954.839 -9.2461078e-11 -2.9433394e-10 -1.6969043e-09 Loop time of 7.11e-07 on 1 procs for 0 steps with 18 atoms 281.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40404 ave 40404 max 40404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40404 Ave neighs/atom = 2244.6667 Ave special neighs/atom = 0.66666667 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 5.6494764000000001758 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6494764000000001758 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 5.6494764000000001758 y final 0 5.6494764000000001758 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6494764000000001758 y final 0 5.6494764000000001758 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 5.6494764000000001758 y final 0 5.6494764000000001758 z final 0 5.6494764000000001758 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6494764000000001758 y final 0 5.6494764000000001758 z final 0 5.6494764000000001758 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6494764000000001758 y final 0 5.6494764000000001758 z final 0 5.6494764000000001758 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6494764000000001758 y final 0 5.6494764000000001758 z final 0 5.6494764000000001758 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.6494764 5.6480669 5.6480669) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6494764 5.6494764 5.6480669) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6494764 5.6494764 5.6494764) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6494764 5.6494764 5.6494764) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6494764 5.6494764 5.6494764) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6494764 5.6494764 5.6494764) 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) G vector (1/distance) = 0.18276739 estimated absolute RMS force accuracy = 1.6496077e-05 estimated relative force accuracy = 1.1455892e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_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 4.3520743e-14 -13.537856 -52828.002 -52828.002 -52828.002 -1.875521e-10 2.2586225e-09 5.7402245e-10 -13.537856 -52828.002 -52828.002 -52828.002 -1.875521e-10 2.2586225e-09 5.7402245e-10 Loop time of 7.72e-07 on 1 procs for 0 steps with 18 atoms 259.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40404 ave 40404 max 40404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40404 Ave neighs/atom = 2244.6667 Ave special neighs/atom = 0.66666667 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 5.6508859500000010456 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6508859500000010456 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 5.6508859500000010456 y final 0 5.6508859500000010456 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6508859500000010456 y final 0 5.6508859500000010456 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 5.6508859500000010456 y final 0 5.6508859500000010456 z final 0 5.6508859500000010456 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6508859500000010456 y final 0 5.6508859500000010456 z final 0 5.6508859500000010456 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6508859500000010456 y final 0 5.6508859500000010456 z final 0 5.6508859500000010456 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6508859500000010456 y final 0 5.6508859500000010456 z final 0 5.6508859500000010456 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.650886 5.6494764 5.6494764) with tilt (0 0 0) triclinic box = (0 0 0) to (5.650886 5.650886 5.6494764) with tilt (0 0 0) triclinic box = (0 0 0) to (5.650886 5.650886 5.650886) with tilt (0 0 0) triclinic box = (0 0 0) to (5.650886 5.650886 5.650886) with tilt (0 0 0) triclinic box = (0 0 0) to (5.650886 5.650886 5.650886) with tilt (0 0 0) triclinic box = (0 0 0) to (5.650886 5.650886 5.650886) 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) G vector (1/distance) = 0.18276483 estimated absolute RMS force accuracy = 1.6494608e-05 estimated relative force accuracy = 1.1454872e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.3056223e-13 -13.537606 -53699.531 -53699.531 -53699.531 -7.7200247e-10 -7.4089744e-10 2.0548908e-09 -13.537606 -53699.531 -53699.531 -53699.531 -7.7200247e-10 -7.4089744e-10 2.0548908e-09 Loop time of 7.11e-07 on 1 procs for 0 steps with 18 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40404 ave 40404 max 40404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40404 Ave neighs/atom = 2244.6667 Ave special neighs/atom = 0.66666667 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 5.6522955000000001391 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6522955000000001391 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 5.6522955000000001391 y final 0 5.6522955000000001391 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6522955000000001391 y final 0 5.6522955000000001391 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 5.6522955000000001391 y final 0 5.6522955000000001391 z final 0 5.6522955000000001391 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6522955000000001391 y final 0 5.6522955000000001391 z final 0 5.6522955000000001391 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6522955000000001391 y final 0 5.6522955000000001391 z final 0 5.6522955000000001391 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6522955000000001391 y final 0 5.6522955000000001391 z final 0 5.6522955000000001391 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.6522955 5.650886 5.650886) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6522955 5.6522955 5.650886) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6522955 5.6522955 5.6522955) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6522955 5.6522955 5.6522955) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6522955 5.6522955 5.6522955) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6522955 5.6522955 5.6522955) 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) G vector (1/distance) = 0.18276227 estimated absolute RMS force accuracy = 1.6493141e-05 estimated relative force accuracy = 1.1453853e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_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 4.9071858e-14 -13.537346 -54567.342 -54567.342 -54567.342 -2.8650644e-10 -4.3409552e-10 -4.6978085e-10 -13.537346 -54567.342 -54567.342 -54567.342 -2.8650644e-10 -4.3409552e-10 -4.6978085e-10 Loop time of 7.42e-07 on 1 procs for 0 steps with 18 atoms 134.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40404 ave 40404 max 40404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40404 Ave neighs/atom = 2244.6667 Ave special neighs/atom = 0.66666667 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 5.6537050500000001207 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6537050500000001207 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 5.6537050500000001207 y final 0 5.6537050500000001207 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6537050500000001207 y final 0 5.6537050500000001207 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 5.6537050500000001207 y final 0 5.6537050500000001207 z final 0 5.6537050500000001207 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6537050500000001207 y final 0 5.6537050500000001207 z final 0 5.6537050500000001207 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6537050500000001207 y final 0 5.6537050500000001207 z final 0 5.6537050500000001207 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6537050500000001207 y final 0 5.6537050500000001207 z final 0 5.6537050500000001207 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.6537051 5.6522955 5.6522955) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6537051 5.6537051 5.6522955) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6537051 5.6537051 5.6537051) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6537051 5.6537051 5.6537051) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6537051 5.6537051 5.6537051) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6537051 5.6537051 5.6537051) 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) G vector (1/distance) = 0.18275972 estimated absolute RMS force accuracy = 1.6491675e-05 estimated relative force accuracy = 1.1452834e-06 KSpace vectors: actual max1d max3d = 13 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.185 | 9.185 | 9.185 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 8.7707619e-14 -13.537101 -55434.645 -55434.645 -55434.645 -1.2074323e-09 -1.3346404e-09 -1.7098545e-09 -13.537101 -55434.645 -55434.645 -55434.645 -1.2074323e-09 -1.3346404e-09 -1.7098545e-09 Loop time of 7.51e-07 on 1 procs for 0 steps with 18 atoms 133.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40404 ave 40404 max 40404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40404 Ave neighs/atom = 2244.6667 Ave special neighs/atom = 0.66666667 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 5.6551146000000001024 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6551146000000001024 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 5.6551146000000001024 y final 0 5.6551146000000001024 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6551146000000001024 y final 0 5.6551146000000001024 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 5.6551146000000001024 y final 0 5.6551146000000001024 z final 0 5.6551146000000001024 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6551146000000001024 y final 0 5.6551146000000001024 z final 0 5.6551146000000001024 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6551146000000001024 y final 0 5.6551146000000001024 z final 0 5.6551146000000001024 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6551146000000001024 y final 0 5.6551146000000001024 z final 0 5.6551146000000001024 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.6551146 5.6537051 5.6537051) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6551146 5.6551146 5.6537051) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6551146 5.6551146 5.6551146) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6551146 5.6551146 5.6551146) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6551146 5.6551146 5.6551146) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6551146 5.6551146 5.6551146) 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) G vector (1/distance) = 0.18275716 estimated absolute RMS force accuracy = 1.649021e-05 estimated relative force accuracy = 1.1451817e-06 KSpace vectors: actual max1d max3d = 13 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.185 | 9.185 | 9.185 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.1782242e-13 -13.536833 -56297.112 -56297.112 -56297.112 -7.5459551e-10 2.6318239e-09 -1.4160573e-09 -13.536833 -56297.112 -56297.112 -56297.112 -7.5459551e-10 2.6318239e-09 -1.4160573e-09 Loop time of 8.11e-07 on 1 procs for 0 steps with 18 atoms 246.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40404 ave 40404 max 40404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40404 Ave neighs/atom = 2244.6667 Ave special neighs/atom = 0.66666667 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 5.656524150000000084 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.656524150000000084 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 5.656524150000000084 y final 0 5.656524150000000084 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.656524150000000084 y final 0 5.656524150000000084 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 5.656524150000000084 y final 0 5.656524150000000084 z final 0 5.656524150000000084 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.656524150000000084 y final 0 5.656524150000000084 z final 0 5.656524150000000084 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.656524150000000084 y final 0 5.656524150000000084 z final 0 5.656524150000000084 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.656524150000000084 y final 0 5.656524150000000084 z final 0 5.656524150000000084 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.6565242 5.6551146 5.6551146) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6565242 5.6565242 5.6551146) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6565242 5.6565242 5.6565242) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6565242 5.6565242 5.6565242) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6565242 5.6565242 5.6565242) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6565242 5.6565242 5.6565242) 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) G vector (1/distance) = 0.1827546 estimated absolute RMS force accuracy = 1.6488747e-05 estimated relative force accuracy = 1.1450801e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_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 4.773959e-14 -13.53656 -57156.15 -57156.15 -57156.15 -2.7234677e-10 -1.7446239e-09 -3.3340847e-09 -13.53656 -57156.15 -57156.15 -57156.15 -2.7234677e-10 -1.7446239e-09 -3.3340847e-09 Loop time of 8.02e-07 on 1 procs for 0 steps with 18 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40404 ave 40404 max 40404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40404 Ave neighs/atom = 2244.6667 Ave special neighs/atom = 0.66666667 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 5.6579337000000009539 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6579337000000009539 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 5.6579337000000009539 y final 0 5.6579337000000009539 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6579337000000009539 y final 0 5.6579337000000009539 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 5.6579337000000009539 y final 0 5.6579337000000009539 z final 0 5.6579337000000009539 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6579337000000009539 y final 0 5.6579337000000009539 z final 0 5.6579337000000009539 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6579337000000009539 y final 0 5.6579337000000009539 z final 0 5.6579337000000009539 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6579337000000009539 y final 0 5.6579337000000009539 z final 0 5.6579337000000009539 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.6579337 5.6565242 5.6565242) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6579337 5.6579337 5.6565242) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6579337 5.6579337 5.6579337) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6579337 5.6579337 5.6579337) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6579337 5.6579337 5.6579337) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6579337 5.6579337 5.6579337) 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) G vector (1/distance) = 0.18275204 estimated absolute RMS force accuracy = 1.6487284e-05 estimated relative force accuracy = 1.1449785e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_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 5.1514348e-14 -13.536289 -58004.409 -58004.409 -58004.409 -1.7422511e-10 -1.1582575e-09 -1.2528475e-10 -13.536289 -58004.409 -58004.409 -58004.409 -1.7422511e-10 -1.1582575e-09 -1.2528475e-10 Loop time of 8.41e-07 on 1 procs for 0 steps with 18 atoms 118.9% 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 | | 8.41e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39876 ave 39876 max 39876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39876 Ave neighs/atom = 2215.3333 Ave special neighs/atom = 0.66666667 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 5.6593432500000000474 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6593432500000000474 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 5.6593432500000000474 y final 0 5.6593432500000000474 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6593432500000000474 y final 0 5.6593432500000000474 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 5.6593432500000000474 y final 0 5.6593432500000000474 z final 0 5.6593432500000000474 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6593432500000000474 y final 0 5.6593432500000000474 z final 0 5.6593432500000000474 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6593432500000000474 y final 0 5.6593432500000000474 z final 0 5.6593432500000000474 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6593432500000000474 y final 0 5.6593432500000000474 z final 0 5.6593432500000000474 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.6593433 5.6579337 5.6579337) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6593433 5.6593433 5.6579337) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6593433 5.6593433 5.6593433) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6593433 5.6593433 5.6593433) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6593433 5.6593433 5.6593433) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6593433 5.6593433 5.6593433) 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) G vector (1/distance) = 0.18274949 estimated absolute RMS force accuracy = 1.6485824e-05 estimated relative force accuracy = 1.1448771e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_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 5.2180482e-14 -13.536023 -58860.144 -58860.144 -58860.144 1.0107059e-10 -8.8195206e-11 -2.7534627e-09 -13.536023 -58860.144 -58860.144 -58860.144 1.0107059e-10 -8.8195206e-11 -2.7534627e-09 Loop time of 7.31e-07 on 1 procs for 0 steps with 18 atoms 273.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39876 ave 39876 max 39876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39876 Ave neighs/atom = 2215.3333 Ave special neighs/atom = 0.66666667 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 5.660752800000000029 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.660752800000000029 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 5.660752800000000029 y final 0 5.660752800000000029 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.660752800000000029 y final 0 5.660752800000000029 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 5.660752800000000029 y final 0 5.660752800000000029 z final 0 5.660752800000000029 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.660752800000000029 y final 0 5.660752800000000029 z final 0 5.660752800000000029 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.660752800000000029 y final 0 5.660752800000000029 z final 0 5.660752800000000029 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.660752800000000029 y final 0 5.660752800000000029 z final 0 5.660752800000000029 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.6607528 5.6593433 5.6593433) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6607528 5.6607528 5.6593433) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6607528 5.6607528 5.6607528) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6607528 5.6607528 5.6607528) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6607528 5.6607528 5.6607528) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6607528 5.6607528 5.6607528) 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) G vector (1/distance) = 0.18274693 estimated absolute RMS force accuracy = 1.6484364e-05 estimated relative force accuracy = 1.1447757e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 7.2053474e-14 -13.535739 -59711.182 -59711.182 -59711.182 -1.5264529e-10 -1.7372263e-09 4.4685483e-10 -13.535739 -59711.182 -59711.182 -59711.182 -1.5264529e-10 -1.7372263e-09 4.4685483e-10 Loop time of 7.31e-07 on 1 procs for 0 steps with 18 atoms 273.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39876 ave 39876 max 39876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39876 Ave neighs/atom = 2215.3333 Ave special neighs/atom = 0.66666667 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 5.6621623500000008988 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6621623500000008988 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 5.6621623500000008988 y final 0 5.6621623500000008988 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6621623500000008988 y final 0 5.6621623500000008988 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 5.6621623500000008988 y final 0 5.6621623500000008988 z final 0 5.6621623500000008988 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6621623500000008988 y final 0 5.6621623500000008988 z final 0 5.6621623500000008988 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6621623500000008988 y final 0 5.6621623500000008988 z final 0 5.6621623500000008988 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6621623500000008988 y final 0 5.6621623500000008988 z final 0 5.6621623500000008988 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.6621624 5.6607528 5.6607528) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6621624 5.6621624 5.6607528) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6621624 5.6621624 5.6621624) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6621624 5.6621624 5.6621624) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6621624 5.6621624 5.6621624) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6621624 5.6621624 5.6621624) 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) G vector (1/distance) = 0.18274438 estimated absolute RMS force accuracy = 1.6482906e-05 estimated relative force accuracy = 1.1446745e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_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 5.1653126e-14 -13.535451 -60560.927 -60560.927 -60560.927 -1.1093792e-09 -9.8019789e-10 -2.7775557e-09 -13.535451 -60560.927 -60560.927 -60560.927 -1.1093792e-09 -9.8019789e-10 -2.7775557e-09 Loop time of 7.82e-07 on 1 procs for 0 steps with 18 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39876 ave 39876 max 39876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39876 Ave neighs/atom = 2215.3333 Ave special neighs/atom = 0.66666667 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 5.6635718999999999923 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6635718999999999923 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 5.6635718999999999923 y final 0 5.6635718999999999923 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6635718999999999923 y final 0 5.6635718999999999923 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 5.6635718999999999923 y final 0 5.6635718999999999923 z final 0 5.6635718999999999923 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6635718999999999923 y final 0 5.6635718999999999923 z final 0 5.6635718999999999923 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6635718999999999923 y final 0 5.6635718999999999923 z final 0 5.6635718999999999923 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6635718999999999923 y final 0 5.6635718999999999923 z final 0 5.6635718999999999923 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.6635719 5.6621624 5.6621624) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6635719 5.6635719 5.6621624) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6635719 5.6635719 5.6635719) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6635719 5.6635719 5.6635719) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6635719 5.6635719 5.6635719) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6635719 5.6635719 5.6635719) 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) G vector (1/distance) = 0.18274183 estimated absolute RMS force accuracy = 1.6481449e-05 estimated relative force accuracy = 1.1445733e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 8.4404705e-14 -13.535174 -61407.815 -61407.815 -61407.815 -3.4139395e-10 -3.1593968e-09 -1.7342644e-09 -13.535174 -61407.815 -61407.815 -61407.815 -3.4139395e-10 -3.1593968e-09 -1.7342644e-09 Loop time of 7.71e-07 on 1 procs for 0 steps with 18 atoms 129.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39876 ave 39876 max 39876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39876 Ave neighs/atom = 2215.3333 Ave special neighs/atom = 0.66666667 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 5.6649814500000008621 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6649814500000008621 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 5.6649814500000008621 y final 0 5.6649814500000008621 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6649814500000008621 y final 0 5.6649814500000008621 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 5.6649814500000008621 y final 0 5.6649814500000008621 z final 0 5.6649814500000008621 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6649814500000008621 y final 0 5.6649814500000008621 z final 0 5.6649814500000008621 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6649814500000008621 y final 0 5.6649814500000008621 z final 0 5.6649814500000008621 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6649814500000008621 y final 0 5.6649814500000008621 z final 0 5.6649814500000008621 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.6649815 5.6635719 5.6635719) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6649815 5.6649815 5.6635719) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6649815 5.6649815 5.6649815) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6649815 5.6649815 5.6649815) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6649815 5.6649815 5.6649815) with tilt (0 0 0) triclinic box = (0 0 0) to (5.6649815 5.6649815 5.6649815) 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) G vector (1/distance) = 0.18273927 estimated absolute RMS force accuracy = 1.6479994e-05 estimated relative force accuracy = 1.1444722e-06 KSpace vectors: actual max1d max3d = 13 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.185 | 9.185 | 9.185 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.1316282e-14 -13.534885 -62251.963 -62251.963 -62251.963 2.5340278e-10 2.009715e-09 1.1385555e-09 -13.534885 -62251.963 -62251.963 -62251.963 2.5340278e-10 2.009715e-09 1.1385555e-09 Loop time of 8.21e-07 on 1 procs for 0 steps with 18 atoms 121.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39876 ave 39876 max 39876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39876 Ave neighs/atom = 2215.3333 Ave special neighs/atom = 0.66666667 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 5.6663909999999999556 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6663909999999999556 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 5.6663909999999999556 y final 0 5.6663909999999999556 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6663909999999999556 y final 0 5.6663909999999999556 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 5.6663909999999999556 y final 0 5.6663909999999999556 z final 0 5.6663909999999999556 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6663909999999999556 y final 0 5.6663909999999999556 z final 0 5.6663909999999999556 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6663909999999999556 y final 0 5.6663909999999999556 z final 0 5.6663909999999999556 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 5.6663909999999999556 y final 0 5.6663909999999999556 z final 0 5.6663909999999999556 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.666391 5.6649815 5.6649815) with tilt (0 0 0) triclinic box = (0 0 0) to (5.666391 5.666391 5.6649815) with tilt (0 0 0) triclinic box = (0 0 0) to (5.666391 5.666391 5.666391) with tilt (0 0 0) triclinic box = (0 0 0) to (5.666391 5.666391 5.666391) with tilt (0 0 0) triclinic box = (0 0 0) to (5.666391 5.666391 5.666391) with tilt (0 0 0) triclinic box = (0 0 0) to (5.666391 5.666391 5.666391) 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) G vector (1/distance) = 0.18273672 estimated absolute RMS force accuracy = 1.6478539e-05 estimated relative force accuracy = 1.1443712e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.5138559e-14 -13.534586 -63093.096 -63093.096 -63093.096 -5.6582462e-10 1.1508251e-10 -8.3612825e-10 -13.534586 -63093.096 -63093.096 -63093.096 -5.6582462e-10 1.1508251e-10 -8.3612825e-10 Loop time of 8.12e-07 on 1 procs for 0 steps with 18 atoms 246.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39876 ave 39876 max 39876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39876 Ave neighs/atom = 2215.3333 Ave special neighs/atom = 0.66666667 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 27285.91577259224141 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 5.6100090000000006896 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 5.6100090000000006896 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 5.6100090000000006896 y final 0 5.6100090000000006896 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 5.6100090000000006896 y final 0 5.6100090000000006896 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 5.6100090000000006896 y final 0 5.6100090000000006896 z final 0 5.6100090000000006896 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 5.6100090000000006896 y final 0 5.6100090000000006896 z final 0 5.6100090000000006896 xy final 0 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0 5.6100090000000006896 y final 0 5.6100090000000006896 z final 0 5.6100090000000006896 xy final 0 xz final 0 yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0 5.6100090000000006896 y final 0 5.6100090000000006896 z final 0 5.6100090000000006896 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (5.610009 5.666391 5.666391) with tilt (0 0 0) triclinic box = (0 0 0) to (5.610009 5.610009 5.666391) with tilt (0 0 0) triclinic box = (0 0 0) to (5.610009 5.610009 5.610009) with tilt (0 0 0) triclinic box = (0 0 0) to (5.610009 5.610009 5.610009) with tilt (0 0 0) triclinic box = (0 0 0) to (5.610009 5.610009 5.610009) with tilt (0 0 0) triclinic box = (0 0 0) to (5.610009 5.610009 5.610009) 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) G vector (1/distance) = 0.1828393 estimated absolute RMS force accuracy = 1.6537752e-05 estimated relative force accuracy = 1.1484833e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 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) = 11.82 | 11.82 | 11.82 Mbytes Step v_fmax_eVperA v_E_eV v_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 -13.543105 -27285.916 -27285.916 -27285.916 3.9741511e-10 7.3342608e-10 2.8136713e-09 -13.543105 -27285.916 -27285.916 -27285.916 3.9741511e-10 7.3342608e-10 2.8136713e-09 58 0 -13.544786 -5590.8376 -5590.8376 -5590.8376 7.4345684e-10 3.1568609e-09 -1.6900418e-09 -13.544786 -5590.8376 -5590.8376 -5590.8376 7.4345684e-10 3.1568609e-09 -1.6900418e-09 Loop time of 0.135912 on 1 procs for 58 steps with 18 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5431054936715 -13.5447863275349 -13.5447863275349 Force two-norm initial, final = 5.208102 1.0553653 Force max component initial, final = 3.0068991 0.60931547 Final line search alpha, max atom move = 1.6027207e-07 9.765625e-08 Iterations, force evaluations = 58 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11505 | 0.11505 | 0.11505 | 0.0 | 84.65 Bond | 2.5971e-05 | 2.5971e-05 | 2.5971e-05 | 0.0 | 0.02 Kspace | 0.00038044 | 0.00038044 | 0.00038044 | 0.0 | 0.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084226 | 0.0084226 | 0.0084226 | 0.0 | 6.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9187e-05 | 1.9187e-05 | 1.9187e-05 | 0.0 | 0.01 Other | | 0.01201 | | | 8.84 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41484 ave 41484 max 41484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41484 Ave neighs/atom = 2304.6667 Ave special neighs/atom = 0.66666667 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) = 0.18289614 estimated absolute RMS force accuracy = 1.6571255e-05 estimated relative force accuracy = 1.1508099e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 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) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 58 1.0136336e-13 -13.544786 -5590.5724 -5590.5724 -5590.5724 -7.7848772e-10 -1.6652798e-09 -1.7448456e-10 -13.544786 -5590.5724 -5590.5724 -5590.5724 -7.7848772e-10 -1.6652798e-09 -1.7448456e-10 59 1.9007018e-13 -13.544786 -5590.5724 -5590.5724 -5590.5724 -1.126343e-09 -1.5060725e-09 4.6120603e-10 -13.544786 -5590.5724 -5590.5724 -5590.5724 -1.126343e-09 -1.5060725e-09 4.6120603e-10 Loop time of 0.00486907 on 1 procs for 1 steps with 18 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.5447861448934 -13.5447861448934 -13.5447861448934 Force two-norm initial, final = 2.5893489e-13 4.4998128e-13 Force max component initial, final = 1.0136336e-13 1.9007018e-13 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 | 0.0044443 | 0.0044443 | 0.0044443 | 0.0 | 91.28 Bond | 1.072e-06 | 1.072e-06 | 1.072e-06 | 0.0 | 0.02 Kspace | 1.5588e-05 | 1.5588e-05 | 1.5588e-05 | 0.0 | 0.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034597 | 0.00034597 | 0.00034597 | 0.0 | 7.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-05 | | | 1.28 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41868 ave 41868 max 41868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41868 Ave neighs/atom = 2326 Ave special neighs/atom = 0.66666667 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 0.015506415501560438103 variable xhi_orig string $(xhi) variable xhi_orig string 5.5945025844984535013 variable ylo_orig string $(ylo) variable ylo_orig string 0.015506415501560405143 variable yhi_orig string $(yhi) variable yhi_orig string 5.5945025844984535013 variable zlo_orig string $(zlo) variable zlo_orig string 0.015506415501560798925 variable zhi_orig string $(zhi) variable zhi_orig string 5.5945025844984535013 variable xy_orig string $(xy) variable xy_orig string 5.0803533322358564336e-16 variable xz_orig string $(xz) variable xz_orig string 7.8424488232631630504e-16 variable yz_orig string $(yz) variable yz_orig string 2.5302616237072620042e-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 0.015428883424052635895 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015428883424052635895 5.5665300715759613581 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015428883424052635895 5.5665300715759613581 y final 0.015428883424052602935 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015428883424052635895 5.5665300715759613581 y final 0.015428883424052602935 5.5665300715759613581 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015428883424052635895 5.5665300715759613581 y final 0.015428883424052602935 5.5665300715759613581 z final 0.015428883424052994983 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015428883424052635895 5.5665300715759613581 y final 0.015428883424052602935 5.5665300715759613581 z final 0.015428883424052994983 5.5665300715759613581 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015428883424052635895 5.5665300715759613581 y final 0.015428883424052602935 5.5665300715759613581 z final 0.015428883424052994983 5.5665300715759613581 xy final 5.0549515655746772254e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015428883424052635895 5.5665300715759613581 y final 0.015428883424052602935 5.5665300715759613581 z final 0.015428883424052994983 5.5665300715759613581 xy final 5.0549515655746772254e-16 xz final 7.8032365791468471169e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015428883424052635895 5.5665300715759613581 y final 0.015428883424052602935 5.5665300715759613581 z final 0.015428883424052994983 5.5665300715759613581 xy final 5.0549515655746772254e-16 xz final 7.8032365791468471169e-16 yz final 2.5176103155887255561e-16 remap Changing box ... triclinic box = (0.015428883 0.015506416 0.015506416) to (5.5665301 5.5945026 5.5945026) with tilt (5.0803533e-16 7.8424488e-16 2.5302616e-16) triclinic box = (0.015428883 0.015428883 0.015506416) to (5.5665301 5.5665301 5.5945026) with tilt (5.0803533e-16 7.8424488e-16 2.5302616e-16) triclinic box = (0.015428883 0.015428883 0.015428883) to (5.5665301 5.5665301 5.5665301) with tilt (5.0803533e-16 7.8424488e-16 2.5302616e-16) triclinic box = (0.015428883 0.015428883 0.015428883) to (5.5665301 5.5665301 5.5665301) with tilt (5.0549516e-16 7.8424488e-16 2.5302616e-16) triclinic box = (0.015428883 0.015428883 0.015428883) to (5.5665301 5.5665301 5.5665301) with tilt (5.0549516e-16 7.8032366e-16 2.5302616e-16) triclinic box = (0.015428883 0.015428883 0.015428883) to (5.5665301 5.5665301 5.5665301) with tilt (5.0549516e-16 7.8032366e-16 2.5176103e-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) = 0.18294752 estimated absolute RMS force accuracy = 1.6601973e-05 estimated relative force accuracy = 1.1529432e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 59 2.0794477e-13 -13.544345 15276.446 15276.446 15276.446 1.1266441e-09 -3.4928882e-10 -4.6290917e-11 -13.544345 15276.446 15276.446 15276.446 1.1266441e-09 -3.4928882e-10 -4.6290917e-11 Loop time of 1.363e-06 on 1 procs for 0 steps with 18 atoms 146.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.363e-06 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42444 ave 42444 max 42444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42444 Ave neighs/atom = 2358 Ave special neighs/atom = 0.66666667 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 15276.445911714885369 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 0.015432760027928024704 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015432760027928024704 5.56792869722208561 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015432760027928024704 5.56792869722208561 y final 0.015432760027927993479 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015432760027928024704 5.56792869722208561 y final 0.015432760027927993479 5.56792869722208561 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015432760027928024704 5.56792869722208561 y final 0.015432760027927993479 5.56792869722208561 z final 0.015432760027928383792 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015432760027928024704 5.56792869722208561 y final 0.015432760027927993479 5.56792869722208561 z final 0.015432760027928383792 5.56792869722208561 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015432760027928024704 5.56792869722208561 y final 0.015432760027927993479 5.56792869722208561 z final 0.015432760027928383792 5.56792869722208561 xy final 5.0562216539077361365e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015432760027928024704 5.56792869722208561 y final 0.015432760027927993479 5.56792869722208561 z final 0.015432760027928383792 5.56792869722208561 xy final 5.0562216539077361365e-16 xz final 7.8051971913526631601e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015432760027928024704 5.56792869722208561 y final 0.015432760027927993479 5.56792869722208561 z final 0.015432760027928383792 5.56792869722208561 xy final 5.0562216539077361365e-16 xz final 7.8051971913526631601e-16 yz final 2.5182428809946524771e-16 remap Changing box ... triclinic box = (0.01543276 0.015428883 0.015428883) to (5.5679287 5.5665301 5.5665301) with tilt (5.0549516e-16 7.8032366e-16 2.5176103e-16) triclinic box = (0.01543276 0.01543276 0.015428883) to (5.5679287 5.5679287 5.5665301) with tilt (5.0549516e-16 7.8032366e-16 2.5176103e-16) triclinic box = (0.01543276 0.01543276 0.01543276) to (5.5679287 5.5679287 5.5679287) with tilt (5.0549516e-16 7.8032366e-16 2.5176103e-16) triclinic box = (0.01543276 0.01543276 0.01543276) to (5.5679287 5.5679287 5.5679287) with tilt (5.0562217e-16 7.8032366e-16 2.5176103e-16) triclinic box = (0.01543276 0.01543276 0.01543276) to (5.5679287 5.5679287 5.5679287) with tilt (5.0562217e-16 7.8051972e-16 2.5176103e-16) triclinic box = (0.01543276 0.01543276 0.01543276) to (5.5679287 5.5679287 5.5679287) with tilt (5.0562217e-16 7.8051972e-16 2.5182429e-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) = 0.18294494 estimated absolute RMS force accuracy = 1.6600424e-05 estimated relative force accuracy = 1.1528356e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 59 3.0109248e-13 -13.544413 14203.192 14203.192 14203.192 1.103072e-09 9.4269733e-10 6.2995457e-10 -13.544413 14203.192 14203.192 14203.192 1.103072e-09 9.4269733e-10 6.2995457e-10 Loop time of 1.262e-06 on 1 procs for 0 steps with 18 atoms 158.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.262e-06 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42444 ave 42444 max 42444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42444 Ave neighs/atom = 2358 Ave special neighs/atom = 0.66666667 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 14203.191805288801334 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 0.015436636631803416983 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015436636631803416983 5.5693273228682107501 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015436636631803416983 5.5693273228682107501 y final 0.015436636631803384023 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015436636631803416983 5.5693273228682107501 y final 0.015436636631803384023 5.5693273228682107501 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015436636631803416983 5.5693273228682107501 y final 0.015436636631803384023 5.5693273228682107501 z final 0.015436636631803776071 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015436636631803416983 5.5693273228682107501 y final 0.015436636631803384023 5.5693273228682107501 z final 0.015436636631803776071 5.5693273228682107501 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015436636631803416983 5.5693273228682107501 y final 0.015436636631803384023 5.5693273228682107501 z final 0.015436636631803776071 5.5693273228682107501 xy final 5.0574917422407950476e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015436636631803416983 5.5693273228682107501 y final 0.015436636631803384023 5.5693273228682107501 z final 0.015436636631803776071 5.5693273228682107501 xy final 5.0574917422407950476e-16 xz final 7.8071578035584792033e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015436636631803416983 5.5693273228682107501 y final 0.015436636631803384023 5.5693273228682107501 z final 0.015436636631803776071 5.5693273228682107501 xy final 5.0574917422407950476e-16 xz final 7.8071578035584792033e-16 yz final 2.5188754464005793982e-16 remap Changing box ... triclinic box = (0.015436637 0.01543276 0.01543276) to (5.5693273 5.5679287 5.5679287) with tilt (5.0562217e-16 7.8051972e-16 2.5182429e-16) triclinic box = (0.015436637 0.015436637 0.01543276) to (5.5693273 5.5693273 5.5679287) with tilt (5.0562217e-16 7.8051972e-16 2.5182429e-16) triclinic box = (0.015436637 0.015436637 0.015436637) to (5.5693273 5.5693273 5.5693273) with tilt (5.0562217e-16 7.8051972e-16 2.5182429e-16) triclinic box = (0.015436637 0.015436637 0.015436637) to (5.5693273 5.5693273 5.5693273) with tilt (5.0574917e-16 7.8051972e-16 2.5182429e-16) triclinic box = (0.015436637 0.015436637 0.015436637) to (5.5693273 5.5693273 5.5693273) with tilt (5.0574917e-16 7.8071578e-16 2.5182429e-16) triclinic box = (0.015436637 0.015436637 0.015436637) to (5.5693273 5.5693273 5.5693273) with tilt (5.0574917e-16 7.8071578e-16 2.5188754e-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) = 0.18294237 estimated absolute RMS force accuracy = 1.6598876e-05 estimated relative force accuracy = 1.1527281e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 59 3.2429615e-13 -13.544468 13134.452 13134.452 13134.452 3.8933328e-10 -8.1137917e-10 2.6015454e-09 -13.544468 13134.452 13134.452 13134.452 3.8933328e-10 -8.1137917e-10 2.6015454e-09 Loop time of 7.11e-07 on 1 procs for 0 steps with 18 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42444 ave 42444 max 42444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42444 Ave neighs/atom = 2358 Ave special neighs/atom = 0.66666667 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 13134.451736191185773 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 0.015440513235678805792 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015440513235678805792 5.570725948514335002 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015440513235678805792 5.570725948514335002 y final 0.015440513235678774567 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015440513235678805792 5.570725948514335002 y final 0.015440513235678774567 5.570725948514335002 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015440513235678805792 5.570725948514335002 y final 0.015440513235678774567 5.570725948514335002 z final 0.015440513235679166615 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015440513235678805792 5.570725948514335002 y final 0.015440513235678774567 5.570725948514335002 z final 0.015440513235679166615 5.570725948514335002 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015440513235678805792 5.570725948514335002 y final 0.015440513235678774567 5.570725948514335002 z final 0.015440513235679166615 5.570725948514335002 xy final 5.0587618305738539587e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015440513235678805792 5.570725948514335002 y final 0.015440513235678774567 5.570725948514335002 z final 0.015440513235679166615 5.570725948514335002 xy final 5.0587618305738539587e-16 xz final 7.8091184157642952465e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015440513235678805792 5.570725948514335002 y final 0.015440513235678774567 5.570725948514335002 z final 0.015440513235679166615 5.570725948514335002 xy final 5.0587618305738539587e-16 xz final 7.8091184157642952465e-16 yz final 2.5195080118065063192e-16 remap Changing box ... triclinic box = (0.015440513 0.015436637 0.015436637) to (5.5707259 5.5693273 5.5693273) with tilt (5.0574917e-16 7.8071578e-16 2.5188754e-16) triclinic box = (0.015440513 0.015440513 0.015436637) to (5.5707259 5.5707259 5.5693273) with tilt (5.0574917e-16 7.8071578e-16 2.5188754e-16) triclinic box = (0.015440513 0.015440513 0.015440513) to (5.5707259 5.5707259 5.5707259) with tilt (5.0574917e-16 7.8071578e-16 2.5188754e-16) triclinic box = (0.015440513 0.015440513 0.015440513) to (5.5707259 5.5707259 5.5707259) with tilt (5.0587618e-16 7.8071578e-16 2.5188754e-16) triclinic box = (0.015440513 0.015440513 0.015440513) to (5.5707259 5.5707259 5.5707259) with tilt (5.0587618e-16 7.8091184e-16 2.5188754e-16) triclinic box = (0.015440513 0.015440513 0.015440513) to (5.5707259 5.5707259 5.5707259) with tilt (5.0587618e-16 7.8091184e-16 2.519508e-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) = 0.18293979 estimated absolute RMS force accuracy = 1.659733e-05 estimated relative force accuracy = 1.1526207e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 59 4.2832404e-13 -13.544535 12068.295 12068.295 12068.295 -2.7466613e-10 -5.8437016e-10 -7.2312331e-10 -13.544535 12068.295 12068.295 12068.295 -2.7466613e-10 -5.8437016e-10 -7.2312331e-10 Loop time of 7.21e-07 on 1 procs for 0 steps with 18 atoms 138.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42444 ave 42444 max 42444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42444 Ave neighs/atom = 2358 Ave special neighs/atom = 0.66666667 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 12068.294989063699177 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 0.015444389839554196336 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015444389839554196336 5.5721245741604592538 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015444389839554196336 5.5721245741604592538 y final 0.015444389839554163377 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015444389839554196336 5.5721245741604592538 y final 0.015444389839554163377 5.5721245741604592538 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015444389839554196336 5.5721245741604592538 y final 0.015444389839554163377 5.5721245741604592538 z final 0.015444389839554555424 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015444389839554196336 5.5721245741604592538 y final 0.015444389839554163377 5.5721245741604592538 z final 0.015444389839554555424 5.5721245741604592538 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015444389839554196336 5.5721245741604592538 y final 0.015444389839554163377 5.5721245741604592538 z final 0.015444389839554555424 5.5721245741604592538 xy final 5.0600319189069128698e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015444389839554196336 5.5721245741604592538 y final 0.015444389839554163377 5.5721245741604592538 z final 0.015444389839554555424 5.5721245741604592538 xy final 5.0600319189069128698e-16 xz final 7.8110790279701103036e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015444389839554196336 5.5721245741604592538 y final 0.015444389839554163377 5.5721245741604592538 z final 0.015444389839554555424 5.5721245741604592538 xy final 5.0600319189069128698e-16 xz final 7.8110790279701103036e-16 yz final 2.5201405772124327471e-16 remap Changing box ... triclinic box = (0.01544439 0.015440513 0.015440513) to (5.5721246 5.5707259 5.5707259) with tilt (5.0587618e-16 7.8091184e-16 2.519508e-16) triclinic box = (0.01544439 0.01544439 0.015440513) to (5.5721246 5.5721246 5.5707259) with tilt (5.0587618e-16 7.8091184e-16 2.519508e-16) triclinic box = (0.01544439 0.01544439 0.01544439) to (5.5721246 5.5721246 5.5721246) with tilt (5.0587618e-16 7.8091184e-16 2.519508e-16) triclinic box = (0.01544439 0.01544439 0.01544439) to (5.5721246 5.5721246 5.5721246) with tilt (5.0600319e-16 7.8091184e-16 2.519508e-16) triclinic box = (0.01544439 0.01544439 0.01544439) to (5.5721246 5.5721246 5.5721246) with tilt (5.0600319e-16 7.811079e-16 2.519508e-16) triclinic box = (0.01544439 0.01544439 0.01544439) to (5.5721246 5.5721246 5.5721246) with tilt (5.0600319e-16 7.811079e-16 2.5201406e-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) = 0.18293722 estimated absolute RMS force accuracy = 1.6595785e-05 estimated relative force accuracy = 1.1525134e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 59 5.5766503e-13 -13.544578 11006.049 11006.049 11006.049 -2.8900267e-10 1.0502279e-09 7.3734413e-09 -13.544578 11006.049 11006.049 11006.049 -2.8900267e-10 1.0502279e-09 7.3734413e-09 Loop time of 7.41e-07 on 1 procs for 0 steps with 18 atoms 135.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42444 ave 42444 max 42444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42444 Ave neighs/atom = 2358 Ave special neighs/atom = 0.66666667 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 11006.048568840715234 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 0.015448266443429585146 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015448266443429585146 5.5735231998065843939 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015448266443429585146 5.5735231998065843939 y final 0.015448266443429553921 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015448266443429585146 5.5735231998065843939 y final 0.015448266443429553921 5.5735231998065843939 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015448266443429585146 5.5735231998065843939 y final 0.015448266443429553921 5.5735231998065843939 z final 0.015448266443429945968 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015448266443429585146 5.5735231998065843939 y final 0.015448266443429553921 5.5735231998065843939 z final 0.015448266443429945968 5.5735231998065843939 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015448266443429585146 5.5735231998065843939 y final 0.015448266443429553921 5.5735231998065843939 z final 0.015448266443429945968 5.5735231998065843939 xy final 5.0613020072399717809e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015448266443429585146 5.5735231998065843939 y final 0.015448266443429553921 5.5735231998065843939 z final 0.015448266443429945968 5.5735231998065843939 xy final 5.0613020072399717809e-16 xz final 7.8130396401759263468e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015448266443429585146 5.5735231998065843939 y final 0.015448266443429553921 5.5735231998065843939 z final 0.015448266443429945968 5.5735231998065843939 xy final 5.0613020072399717809e-16 xz final 7.8130396401759263468e-16 yz final 2.5207731426183596682e-16 remap Changing box ... triclinic box = (0.015448266 0.01544439 0.01544439) to (5.5735232 5.5721246 5.5721246) with tilt (5.0600319e-16 7.811079e-16 2.5201406e-16) triclinic box = (0.015448266 0.015448266 0.01544439) to (5.5735232 5.5735232 5.5721246) with tilt (5.0600319e-16 7.811079e-16 2.5201406e-16) triclinic box = (0.015448266 0.015448266 0.015448266) to (5.5735232 5.5735232 5.5735232) with tilt (5.0600319e-16 7.811079e-16 2.5201406e-16) triclinic box = (0.015448266 0.015448266 0.015448266) to (5.5735232 5.5735232 5.5735232) with tilt (5.061302e-16 7.811079e-16 2.5201406e-16) triclinic box = (0.015448266 0.015448266 0.015448266) to (5.5735232 5.5735232 5.5735232) with tilt (5.061302e-16 7.8130396e-16 2.5201406e-16) triclinic box = (0.015448266 0.015448266 0.015448266) to (5.5735232 5.5735232 5.5735232) with tilt (5.061302e-16 7.8130396e-16 2.5207731e-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) = 0.18293465 estimated absolute RMS force accuracy = 1.6594241e-05 estimated relative force accuracy = 1.1524063e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 59 6.780132e-13 -13.544631 9945.632 9945.632 9945.632 -1.924949e-10 -1.1198586e-09 -4.1996575e-09 -13.544631 9945.632 9945.632 9945.632 -1.924949e-10 -1.1198586e-09 -4.1996575e-09 Loop time of 7.31e-07 on 1 procs for 0 steps with 18 atoms 136.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42444 ave 42444 max 42444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42444 Ave neighs/atom = 2358 Ave special neighs/atom = 0.66666667 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 9945.6320292373802658 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 0.015452143047304977425 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015452143047304977425 5.574921825452709534 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015452143047304977425 5.574921825452709534 y final 0.015452143047304944465 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015452143047304977425 5.574921825452709534 y final 0.015452143047304944465 5.574921825452709534 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015452143047304977425 5.574921825452709534 y final 0.015452143047304944465 5.574921825452709534 z final 0.015452143047305336512 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015452143047304977425 5.574921825452709534 y final 0.015452143047304944465 5.574921825452709534 z final 0.015452143047305336512 5.574921825452709534 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015452143047304977425 5.574921825452709534 y final 0.015452143047304944465 5.574921825452709534 z final 0.015452143047305336512 5.574921825452709534 xy final 5.0625720955730316781e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015452143047304977425 5.574921825452709534 y final 0.015452143047304944465 5.574921825452709534 z final 0.015452143047305336512 5.574921825452709534 xy final 5.0625720955730316781e-16 xz final 7.81500025238174239e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015452143047304977425 5.574921825452709534 y final 0.015452143047304944465 5.574921825452709534 z final 0.015452143047305336512 5.574921825452709534 xy final 5.0625720955730316781e-16 xz final 7.81500025238174239e-16 yz final 2.5214057080242865892e-16 remap Changing box ... triclinic box = (0.015452143 0.015448266 0.015448266) to (5.5749218 5.5735232 5.5735232) with tilt (5.061302e-16 7.8130396e-16 2.5207731e-16) triclinic box = (0.015452143 0.015452143 0.015448266) to (5.5749218 5.5749218 5.5735232) with tilt (5.061302e-16 7.8130396e-16 2.5207731e-16) triclinic box = (0.015452143 0.015452143 0.015452143) to (5.5749218 5.5749218 5.5749218) with tilt (5.061302e-16 7.8130396e-16 2.5207731e-16) triclinic box = (0.015452143 0.015452143 0.015452143) to (5.5749218 5.5749218 5.5749218) with tilt (5.0625721e-16 7.8130396e-16 2.5207731e-16) triclinic box = (0.015452143 0.015452143 0.015452143) to (5.5749218 5.5749218 5.5749218) with tilt (5.0625721e-16 7.8150003e-16 2.5207731e-16) triclinic box = (0.015452143 0.015452143 0.015452143) to (5.5749218 5.5749218 5.5749218) with tilt (5.0625721e-16 7.8150003e-16 2.5214057e-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) = 0.18293208 estimated absolute RMS force accuracy = 1.6592699e-05 estimated relative force accuracy = 1.1522992e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 59 7.1764816e-13 -13.544674 8889.4681 8889.4681 8889.4681 4.9801177e-10 -1.5966796e-09 3.4317274e-10 -13.544674 8889.4681 8889.4681 8889.4681 4.9801177e-10 -1.5966796e-09 3.4317274e-10 Loop time of 7.81e-07 on 1 procs for 0 steps with 18 atoms 128.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.81e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42444 ave 42444 max 42444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42444 Ave neighs/atom = 2358 Ave special neighs/atom = 0.66666667 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 8889.4680578773823072 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 0.015456019651180366234 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015456019651180366234 5.5763204510988337859 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015456019651180366234 5.5763204510988337859 y final 0.015456019651180335009 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015456019651180366234 5.5763204510988337859 y final 0.015456019651180335009 5.5763204510988337859 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015456019651180366234 5.5763204510988337859 y final 0.015456019651180335009 5.5763204510988337859 z final 0.015456019651180727056 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015456019651180366234 5.5763204510988337859 y final 0.015456019651180335009 5.5763204510988337859 z final 0.015456019651180727056 5.5763204510988337859 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015456019651180366234 5.5763204510988337859 y final 0.015456019651180335009 5.5763204510988337859 z final 0.015456019651180727056 5.5763204510988337859 xy final 5.0638421839060896032e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015456019651180366234 5.5763204510988337859 y final 0.015456019651180335009 5.5763204510988337859 z final 0.015456019651180727056 5.5763204510988337859 xy final 5.0638421839060896032e-16 xz final 7.8169608645875584332e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015456019651180366234 5.5763204510988337859 y final 0.015456019651180335009 5.5763204510988337859 z final 0.015456019651180727056 5.5763204510988337859 xy final 5.0638421839060896032e-16 xz final 7.8169608645875584332e-16 yz final 2.5220382734302135102e-16 remap Changing box ... triclinic box = (0.01545602 0.015452143 0.015452143) to (5.5763205 5.5749218 5.5749218) with tilt (5.0625721e-16 7.8150003e-16 2.5214057e-16) triclinic box = (0.01545602 0.01545602 0.015452143) to (5.5763205 5.5763205 5.5749218) with tilt (5.0625721e-16 7.8150003e-16 2.5214057e-16) triclinic box = (0.01545602 0.01545602 0.01545602) to (5.5763205 5.5763205 5.5763205) with tilt (5.0625721e-16 7.8150003e-16 2.5214057e-16) triclinic box = (0.01545602 0.01545602 0.01545602) to (5.5763205 5.5763205 5.5763205) with tilt (5.0638422e-16 7.8150003e-16 2.5214057e-16) triclinic box = (0.01545602 0.01545602 0.01545602) to (5.5763205 5.5763205 5.5763205) with tilt (5.0638422e-16 7.8169609e-16 2.5214057e-16) triclinic box = (0.01545602 0.01545602 0.01545602) to (5.5763205 5.5763205 5.5763205) with tilt (5.0638422e-16 7.8169609e-16 2.5220383e-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) = 0.18292951 estimated absolute RMS force accuracy = 1.6591158e-05 estimated relative force accuracy = 1.1521921e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 59 8.1257223e-13 -13.544711 7836.6665 7836.6665 7836.6665 -7.4586629e-10 -2.0097747e-09 -5.4714659e-10 -13.544711 7836.6665 7836.6665 7836.6665 -7.4586629e-10 -2.0097747e-09 -5.4714659e-10 Loop time of 7.52e-07 on 1 procs for 0 steps with 18 atoms 133.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42444 ave 42444 max 42444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42444 Ave neighs/atom = 2358 Ave special neighs/atom = 0.66666667 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 7836.666459220615252 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 0.015459896255055756778 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015459896255055756778 5.5777190767449580378 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015459896255055756778 5.5777190767449580378 y final 0.015459896255055723818 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015459896255055756778 5.5777190767449580378 y final 0.015459896255055723818 5.5777190767449580378 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015459896255055756778 5.5777190767449580378 y final 0.015459896255055723818 5.5777190767449580378 z final 0.015459896255056115866 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015459896255055756778 5.5777190767449580378 y final 0.015459896255055723818 5.5777190767449580378 z final 0.015459896255056115866 5.5777190767449580378 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015459896255055756778 5.5777190767449580378 y final 0.015459896255055723818 5.5777190767449580378 z final 0.015459896255056115866 5.5777190767449580378 xy final 5.0651122722391485143e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015459896255055756778 5.5777190767449580378 y final 0.015459896255055723818 5.5777190767449580378 z final 0.015459896255056115866 5.5777190767449580378 xy final 5.0651122722391485143e-16 xz final 7.8189214767933734903e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015459896255055756778 5.5777190767449580378 y final 0.015459896255055723818 5.5777190767449580378 z final 0.015459896255056115866 5.5777190767449580378 xy final 5.0651122722391485143e-16 xz final 7.8189214767933734903e-16 yz final 2.5226708388361404312e-16 remap Changing box ... triclinic box = (0.015459896 0.01545602 0.01545602) to (5.5777191 5.5763205 5.5763205) with tilt (5.0638422e-16 7.8169609e-16 2.5220383e-16) triclinic box = (0.015459896 0.015459896 0.01545602) to (5.5777191 5.5777191 5.5763205) with tilt (5.0638422e-16 7.8169609e-16 2.5220383e-16) triclinic box = (0.015459896 0.015459896 0.015459896) to (5.5777191 5.5777191 5.5777191) with tilt (5.0638422e-16 7.8169609e-16 2.5220383e-16) triclinic box = (0.015459896 0.015459896 0.015459896) to (5.5777191 5.5777191 5.5777191) with tilt (5.0651123e-16 7.8169609e-16 2.5220383e-16) triclinic box = (0.015459896 0.015459896 0.015459896) to (5.5777191 5.5777191 5.5777191) with tilt (5.0651123e-16 7.8189215e-16 2.5220383e-16) triclinic box = (0.015459896 0.015459896 0.015459896) to (5.5777191 5.5777191 5.5777191) with tilt (5.0651123e-16 7.8189215e-16 2.5226708e-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) = 0.18292694 estimated absolute RMS force accuracy = 1.6589619e-05 estimated relative force accuracy = 1.1520852e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 59 8.900658e-13 -13.544741 6786.5338 6786.5338 6786.5338 8.5058645e-10 7.9310626e-10 5.2278482e-09 -13.544741 6786.5338 6786.5338 6786.5338 8.5058645e-10 7.9310626e-10 5.2278482e-09 Loop time of 6.91e-07 on 1 procs for 0 steps with 18 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42444 ave 42444 max 42444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42444 Ave neighs/atom = 2358 Ave special neighs/atom = 0.66666667 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 6786.5338497514394476 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 0.015463772858931145587 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015463772858931145587 5.5791177023910822896 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015463772858931145587 5.5791177023910822896 y final 0.015463772858931114362 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015463772858931145587 5.5791177023910822896 y final 0.015463772858931114362 5.5791177023910822896 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015463772858931145587 5.5791177023910822896 y final 0.015463772858931114362 5.5791177023910822896 z final 0.01546377285893150641 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015463772858931145587 5.5791177023910822896 y final 0.015463772858931114362 5.5791177023910822896 z final 0.01546377285893150641 5.5791177023910822896 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015463772858931145587 5.5791177023910822896 y final 0.015463772858931114362 5.5791177023910822896 z final 0.01546377285893150641 5.5791177023910822896 xy final 5.0663823605722074254e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015463772858931145587 5.5791177023910822896 y final 0.015463772858931114362 5.5791177023910822896 z final 0.01546377285893150641 5.5791177023910822896 xy final 5.0663823605722074254e-16 xz final 7.8208820889991895335e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015463772858931145587 5.5791177023910822896 y final 0.015463772858931114362 5.5791177023910822896 z final 0.01546377285893150641 5.5791177023910822896 xy final 5.0663823605722074254e-16 xz final 7.8208820889991895335e-16 yz final 2.5233034042420668592e-16 remap Changing box ... triclinic box = (0.015463773 0.015459896 0.015459896) to (5.5791177 5.5777191 5.5777191) with tilt (5.0651123e-16 7.8189215e-16 2.5226708e-16) triclinic box = (0.015463773 0.015463773 0.015459896) to (5.5791177 5.5791177 5.5777191) with tilt (5.0651123e-16 7.8189215e-16 2.5226708e-16) triclinic box = (0.015463773 0.015463773 0.015463773) to (5.5791177 5.5791177 5.5791177) with tilt (5.0651123e-16 7.8189215e-16 2.5226708e-16) triclinic box = (0.015463773 0.015463773 0.015463773) to (5.5791177 5.5791177 5.5791177) with tilt (5.0663824e-16 7.8189215e-16 2.5226708e-16) triclinic box = (0.015463773 0.015463773 0.015463773) to (5.5791177 5.5791177 5.5791177) with tilt (5.0663824e-16 7.8208821e-16 2.5226708e-16) triclinic box = (0.015463773 0.015463773 0.015463773) to (5.5791177 5.5791177 5.5791177) with tilt (5.0663824e-16 7.8208821e-16 2.5233034e-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) = 0.18292437 estimated absolute RMS force accuracy = 1.6588081e-05 estimated relative force accuracy = 1.1519784e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 59 9.0194519e-13 -13.54477 5740.3763 5740.3763 5740.3763 -1.1412496e-09 1.4800807e-09 5.5111449e-09 -13.54477 5740.3763 5740.3763 5740.3763 -1.1412496e-09 1.4800807e-09 5.5111449e-09 Loop time of 7.12e-07 on 1 procs for 0 steps with 18 atoms 140.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.12e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42444 ave 42444 max 42444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42444 Ave neighs/atom = 2358 Ave special neighs/atom = 0.66666667 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 5740.3762963847739229 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 0.015467649462806537866 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015467649462806537866 5.5805163280372074297 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015467649462806537866 5.5805163280372074297 y final 0.015467649462806504906 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015467649462806537866 5.5805163280372074297 y final 0.015467649462806504906 5.5805163280372074297 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015467649462806537866 5.5805163280372074297 y final 0.015467649462806504906 5.5805163280372074297 z final 0.015467649462806896954 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015467649462806537866 5.5805163280372074297 y final 0.015467649462806504906 5.5805163280372074297 z final 0.015467649462806896954 5.5805163280372074297 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015467649462806537866 5.5805163280372074297 y final 0.015467649462806504906 5.5805163280372074297 z final 0.015467649462806896954 5.5805163280372074297 xy final 5.0676524489052673226e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015467649462806537866 5.5805163280372074297 y final 0.015467649462806504906 5.5805163280372074297 z final 0.015467649462806896954 5.5805163280372074297 xy final 5.0676524489052673226e-16 xz final 7.8228427012050055767e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015467649462806537866 5.5805163280372074297 y final 0.015467649462806504906 5.5805163280372074297 z final 0.015467649462806896954 5.5805163280372074297 xy final 5.0676524489052673226e-16 xz final 7.8228427012050055767e-16 yz final 2.5239359696479937802e-16 remap Changing box ... triclinic box = (0.015467649 0.015463773 0.015463773) to (5.5805163 5.5791177 5.5791177) with tilt (5.0663824e-16 7.8208821e-16 2.5233034e-16) triclinic box = (0.015467649 0.015467649 0.015463773) to (5.5805163 5.5805163 5.5791177) with tilt (5.0663824e-16 7.8208821e-16 2.5233034e-16) triclinic box = (0.015467649 0.015467649 0.015467649) to (5.5805163 5.5805163 5.5805163) with tilt (5.0663824e-16 7.8208821e-16 2.5233034e-16) triclinic box = (0.015467649 0.015467649 0.015467649) to (5.5805163 5.5805163 5.5805163) with tilt (5.0676524e-16 7.8208821e-16 2.5233034e-16) triclinic box = (0.015467649 0.015467649 0.015467649) to (5.5805163 5.5805163 5.5805163) with tilt (5.0676524e-16 7.8228427e-16 2.5233034e-16) triclinic box = (0.015467649 0.015467649 0.015467649) to (5.5805163 5.5805163 5.5805163) with tilt (5.0676524e-16 7.8228427e-16 2.523936e-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) = 0.1829218 estimated absolute RMS force accuracy = 1.6586544e-05 estimated relative force accuracy = 1.1518717e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 59 9.4768637e-13 -13.544799 4695.8892 4695.8892 4695.8892 -7.5895096e-10 -2.7968017e-09 1.7606176e-09 -13.544799 4695.8892 4695.8892 4695.8892 -7.5895096e-10 -2.7968017e-09 1.7606176e-09 Loop time of 7.41e-07 on 1 procs for 0 steps with 18 atoms 269.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42444 ave 42444 max 42444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42444 Ave neighs/atom = 2358 Ave special neighs/atom = 0.66666667 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 4695.8892091923025873 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 0.015471526066681926675 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015471526066681926675 5.5819149536833316816 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015471526066681926675 5.5819149536833316816 y final 0.01547152606668189545 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015471526066681926675 5.5819149536833316816 y final 0.01547152606668189545 5.5819149536833316816 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015471526066681926675 5.5819149536833316816 y final 0.01547152606668189545 5.5819149536833316816 z final 0.015471526066682287498 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015471526066681926675 5.5819149536833316816 y final 0.01547152606668189545 5.5819149536833316816 z final 0.015471526066682287498 5.5819149536833316816 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015471526066681926675 5.5819149536833316816 y final 0.01547152606668189545 5.5819149536833316816 z final 0.015471526066682287498 5.5819149536833316816 xy final 5.0689225372383262337e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015471526066681926675 5.5819149536833316816 y final 0.01547152606668189545 5.5819149536833316816 z final 0.015471526066682287498 5.5819149536833316816 xy final 5.0689225372383262337e-16 xz final 7.8248033134108216199e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015471526066681926675 5.5819149536833316816 y final 0.01547152606668189545 5.5819149536833316816 z final 0.015471526066682287498 5.5819149536833316816 xy final 5.0689225372383262337e-16 xz final 7.8248033134108216199e-16 yz final 2.5245685350539207012e-16 remap Changing box ... triclinic box = (0.015471526 0.015467649 0.015467649) to (5.581915 5.5805163 5.5805163) with tilt (5.0676524e-16 7.8228427e-16 2.523936e-16) triclinic box = (0.015471526 0.015471526 0.015467649) to (5.581915 5.581915 5.5805163) with tilt (5.0676524e-16 7.8228427e-16 2.523936e-16) triclinic box = (0.015471526 0.015471526 0.015471526) to (5.581915 5.581915 5.581915) with tilt (5.0676524e-16 7.8228427e-16 2.523936e-16) triclinic box = (0.015471526 0.015471526 0.015471526) to (5.581915 5.581915 5.581915) with tilt (5.0689225e-16 7.8228427e-16 2.523936e-16) triclinic box = (0.015471526 0.015471526 0.015471526) to (5.581915 5.581915 5.581915) with tilt (5.0689225e-16 7.8248033e-16 2.523936e-16) triclinic box = (0.015471526 0.015471526 0.015471526) to (5.581915 5.581915 5.581915) with tilt (5.0689225e-16 7.8248033e-16 2.5245685e-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) = 0.18291923 estimated absolute RMS force accuracy = 1.6585009e-05 estimated relative force accuracy = 1.1517651e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 59 9.8376862e-13 -13.544812 3656.2417 3656.2417 3656.2417 6.3898304e-10 1.6650387e-09 3.7105553e-09 -13.544812 3656.2417 3656.2417 3656.2417 6.3898304e-10 1.6650387e-09 3.7105553e-09 Loop time of 7.41e-07 on 1 procs for 0 steps with 18 atoms 135.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41868 ave 41868 max 41868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41868 Ave neighs/atom = 2326 Ave special neighs/atom = 0.66666667 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 3656.2416877033051605 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 0.01547540267055731722 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.01547540267055731722 5.5833135793294568217 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.01547540267055731722 5.5833135793294568217 y final 0.01547540267055728426 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.01547540267055731722 5.5833135793294568217 y final 0.01547540267055728426 5.5833135793294568217 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.01547540267055731722 5.5833135793294568217 y final 0.01547540267055728426 5.5833135793294568217 z final 0.015475402670557678042 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.01547540267055731722 5.5833135793294568217 y final 0.01547540267055728426 5.5833135793294568217 z final 0.015475402670557678042 5.5833135793294568217 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.01547540267055731722 5.5833135793294568217 y final 0.01547540267055728426 5.5833135793294568217 z final 0.015475402670557678042 5.5833135793294568217 xy final 5.0701926255713851448e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.01547540267055731722 5.5833135793294568217 y final 0.01547540267055728426 5.5833135793294568217 z final 0.015475402670557678042 5.5833135793294568217 xy final 5.0701926255713851448e-16 xz final 7.826763925616636677e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.01547540267055731722 5.5833135793294568217 y final 0.01547540267055728426 5.5833135793294568217 z final 0.015475402670557678042 5.5833135793294568217 xy final 5.0701926255713851448e-16 xz final 7.826763925616636677e-16 yz final 2.5252011004598476222e-16 remap Changing box ... triclinic box = (0.015475403 0.015471526 0.015471526) to (5.5833136 5.581915 5.581915) with tilt (5.0689225e-16 7.8248033e-16 2.5245685e-16) triclinic box = (0.015475403 0.015475403 0.015471526) to (5.5833136 5.5833136 5.581915) with tilt (5.0689225e-16 7.8248033e-16 2.5245685e-16) triclinic box = (0.015475403 0.015475403 0.015475403) to (5.5833136 5.5833136 5.5833136) with tilt (5.0689225e-16 7.8248033e-16 2.5245685e-16) triclinic box = (0.015475403 0.015475403 0.015475403) to (5.5833136 5.5833136 5.5833136) with tilt (5.0701926e-16 7.8248033e-16 2.5245685e-16) triclinic box = (0.015475403 0.015475403 0.015475403) to (5.5833136 5.5833136 5.5833136) with tilt (5.0701926e-16 7.8267639e-16 2.5245685e-16) triclinic box = (0.015475403 0.015475403 0.015475403) to (5.5833136 5.5833136 5.5833136) with tilt (5.0701926e-16 7.8267639e-16 2.5252011e-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) = 0.18291666 estimated absolute RMS force accuracy = 1.6583475e-05 estimated relative force accuracy = 1.1516586e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 59 9.4702024e-13 -13.544821 2619.6829 2619.6829 2619.6829 1.376284e-10 -4.091698e-09 -7.7728646e-10 -13.544821 2619.6829 2619.6829 2619.6829 1.376284e-10 -4.091698e-09 -7.7728646e-10 Loop time of 7.21e-07 on 1 procs for 0 steps with 18 atoms 138.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41868 ave 41868 max 41868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41868 Ave neighs/atom = 2326 Ave special neighs/atom = 0.66666667 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 2619.6829329541856168 variable argminscale string $(v_currscale) variable argminscale string 0.99799999999999999822 variable argminstep string $(v_stepnum) variable argminstep string -8 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015479279274432706029 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015479279274432706029 5.5847122049755810735 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015479279274432706029 5.5847122049755810735 y final 0.015479279274432674804 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015479279274432706029 5.5847122049755810735 y final 0.015479279274432674804 5.5847122049755810735 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015479279274432706029 5.5847122049755810735 y final 0.015479279274432674804 5.5847122049755810735 z final 0.015479279274433066851 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015479279274432706029 5.5847122049755810735 y final 0.015479279274432674804 5.5847122049755810735 z final 0.015479279274433066851 5.5847122049755810735 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015479279274432706029 5.5847122049755810735 y final 0.015479279274432674804 5.5847122049755810735 z final 0.015479279274433066851 5.5847122049755810735 xy final 5.0714627139044430698e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015479279274432706029 5.5847122049755810735 y final 0.015479279274432674804 5.5847122049755810735 z final 0.015479279274433066851 5.5847122049755810735 xy final 5.0714627139044430698e-16 xz final 7.8287245378224527202e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015479279274432706029 5.5847122049755810735 y final 0.015479279274432674804 5.5847122049755810735 z final 0.015479279274433066851 5.5847122049755810735 xy final 5.0714627139044430698e-16 xz final 7.8287245378224527202e-16 yz final 2.5258336658657740502e-16 remap Changing box ... triclinic box = (0.015479279 0.015475403 0.015475403) to (5.5847122 5.5833136 5.5833136) with tilt (5.0701926e-16 7.8267639e-16 2.5252011e-16) triclinic box = (0.015479279 0.015479279 0.015475403) to (5.5847122 5.5847122 5.5833136) with tilt (5.0701926e-16 7.8267639e-16 2.5252011e-16) triclinic box = (0.015479279 0.015479279 0.015479279) to (5.5847122 5.5847122 5.5847122) with tilt (5.0701926e-16 7.8267639e-16 2.5252011e-16) triclinic box = (0.015479279 0.015479279 0.015479279) to (5.5847122 5.5847122 5.5847122) with tilt (5.0714627e-16 7.8267639e-16 2.5252011e-16) triclinic box = (0.015479279 0.015479279 0.015479279) to (5.5847122 5.5847122 5.5847122) with tilt (5.0714627e-16 7.8287245e-16 2.5252011e-16) triclinic box = (0.015479279 0.015479279 0.015479279) to (5.5847122 5.5847122 5.5847122) with tilt (5.0714627e-16 7.8287245e-16 2.5258337e-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) = 0.18291409 estimated absolute RMS force accuracy = 1.6581943e-05 estimated relative force accuracy = 1.1515522e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 59 9.5246033e-13 -13.544838 1585.2194 1585.2194 1585.2194 6.8732136e-10 -5.9040535e-10 3.9000114e-09 -13.544838 1585.2194 1585.2194 1585.2194 6.8732136e-10 -5.9040535e-10 3.9000114e-09 Loop time of 7.32e-07 on 1 procs for 0 steps with 18 atoms 136.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41868 ave 41868 max 41868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41868 Ave neighs/atom = 2326 Ave special neighs/atom = 0.66666667 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 1585.2194323957307915 variable argminscale string $(v_currscale) variable argminscale string 0.99824999999999997069 variable argminstep string $(v_stepnum) variable argminstep string -7 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015483155878308098308 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015483155878308098308 5.5861108306217062136 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015483155878308098308 5.5861108306217062136 y final 0.015483155878308065348 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015483155878308098308 5.5861108306217062136 y final 0.015483155878308065348 5.5861108306217062136 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015483155878308098308 5.5861108306217062136 y final 0.015483155878308065348 5.5861108306217062136 z final 0.01548315587830845913 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015483155878308098308 5.5861108306217062136 y final 0.015483155878308065348 5.5861108306217062136 z final 0.01548315587830845913 5.5861108306217062136 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015483155878308098308 5.5861108306217062136 y final 0.015483155878308065348 5.5861108306217062136 z final 0.01548315587830845913 5.5861108306217062136 xy final 5.072732802237502967e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015483155878308098308 5.5861108306217062136 y final 0.015483155878308065348 5.5861108306217062136 z final 0.01548315587830845913 5.5861108306217062136 xy final 5.072732802237502967e-16 xz final 7.8306851500282687634e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015483155878308098308 5.5861108306217062136 y final 0.015483155878308065348 5.5861108306217062136 z final 0.01548315587830845913 5.5861108306217062136 xy final 5.072732802237502967e-16 xz final 7.8306851500282687634e-16 yz final 2.5264662312717014642e-16 remap Changing box ... triclinic box = (0.015483156 0.015479279 0.015479279) to (5.5861108 5.5847122 5.5847122) with tilt (5.0714627e-16 7.8287245e-16 2.5258337e-16) triclinic box = (0.015483156 0.015483156 0.015479279) to (5.5861108 5.5861108 5.5847122) with tilt (5.0714627e-16 7.8287245e-16 2.5258337e-16) triclinic box = (0.015483156 0.015483156 0.015483156) to (5.5861108 5.5861108 5.5861108) with tilt (5.0714627e-16 7.8287245e-16 2.5258337e-16) triclinic box = (0.015483156 0.015483156 0.015483156) to (5.5861108 5.5861108 5.5861108) with tilt (5.0727328e-16 7.8287245e-16 2.5258337e-16) triclinic box = (0.015483156 0.015483156 0.015483156) to (5.5861108 5.5861108 5.5861108) with tilt (5.0727328e-16 7.8306852e-16 2.5258337e-16) triclinic box = (0.015483156 0.015483156 0.015483156) to (5.5861108 5.5861108 5.5861108) with tilt (5.0727328e-16 7.8306852e-16 2.5264662e-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) = 0.18291153 estimated absolute RMS force accuracy = 1.6580412e-05 estimated relative force accuracy = 1.1514459e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 59 1.0240697e-12 -13.544847 553.84545 553.84545 553.84545 1.2631637e-09 9.1824402e-10 3.8881406e-09 -13.544847 553.84545 553.84545 553.84545 1.2631637e-09 9.1824402e-10 3.8881406e-09 Loop time of 7.42e-07 on 1 procs for 0 steps with 18 atoms 269.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41868 ave 41868 max 41868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41868 Ave neighs/atom = 2326 Ave special neighs/atom = 0.66666667 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 553.84544967037413699 variable argminscale string $(v_currscale) variable argminscale string 0.99850000000000005418 variable argminstep string $(v_stepnum) variable argminstep string -6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015487032482183487117 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015487032482183487117 5.5875094562678304655 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015487032482183487117 5.5875094562678304655 y final 0.015487032482183455892 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015487032482183487117 5.5875094562678304655 y final 0.015487032482183455892 5.5875094562678304655 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015487032482183487117 5.5875094562678304655 y final 0.015487032482183455892 5.5875094562678304655 z final 0.01548703248218384794 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015487032482183487117 5.5875094562678304655 y final 0.015487032482183455892 5.5875094562678304655 z final 0.01548703248218384794 5.5875094562678304655 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015487032482183487117 5.5875094562678304655 y final 0.015487032482183455892 5.5875094562678304655 z final 0.01548703248218384794 5.5875094562678304655 xy final 5.0740028905705618781e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015487032482183487117 5.5875094562678304655 y final 0.015487032482183455892 5.5875094562678304655 z final 0.01548703248218384794 5.5875094562678304655 xy final 5.0740028905705618781e-16 xz final 7.8326457622340838205e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015487032482183487117 5.5875094562678304655 y final 0.015487032482183455892 5.5875094562678304655 z final 0.01548703248218384794 5.5875094562678304655 xy final 5.0740028905705618781e-16 xz final 7.8326457622340838205e-16 yz final 2.5270987966776278922e-16 remap Changing box ... triclinic box = (0.015487032 0.015483156 0.015483156) to (5.5875095 5.5861108 5.5861108) with tilt (5.0727328e-16 7.8306852e-16 2.5264662e-16) triclinic box = (0.015487032 0.015487032 0.015483156) to (5.5875095 5.5875095 5.5861108) with tilt (5.0727328e-16 7.8306852e-16 2.5264662e-16) triclinic box = (0.015487032 0.015487032 0.015487032) to (5.5875095 5.5875095 5.5875095) with tilt (5.0727328e-16 7.8306852e-16 2.5264662e-16) triclinic box = (0.015487032 0.015487032 0.015487032) to (5.5875095 5.5875095 5.5875095) with tilt (5.0740029e-16 7.8306852e-16 2.5264662e-16) triclinic box = (0.015487032 0.015487032 0.015487032) to (5.5875095 5.5875095 5.5875095) with tilt (5.0740029e-16 7.8326458e-16 2.5264662e-16) triclinic box = (0.015487032 0.015487032 0.015487032) to (5.5875095 5.5875095 5.5875095) with tilt (5.0740029e-16 7.8326458e-16 2.5270988e-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) = 0.18290896 estimated absolute RMS force accuracy = 1.6578882e-05 estimated relative force accuracy = 1.1513396e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 59 1.0991208e-12 -13.544838 -472.97773 -472.97773 -472.97773 -9.533001e-10 -3.7431197e-09 2.4969622e-09 -13.544838 -472.97773 -472.97773 -472.97773 -9.533001e-10 -3.7431197e-09 2.4969622e-09 Loop time of 7.31e-07 on 1 procs for 0 steps with 18 atoms 273.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41868 ave 41868 max 41868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41868 Ave neighs/atom = 2326 Ave special neighs/atom = 0.66666667 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 472.97772846261699442 variable argminscale string $(v_currscale) variable argminscale string 0.99875000000000002665 variable argminstep string $(v_stepnum) variable argminstep string -5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015490909086058877661 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015490909086058877661 5.5889080819139547174 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015490909086058877661 5.5889080819139547174 y final 0.015490909086058844701 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015490909086058877661 5.5889080819139547174 y final 0.015490909086058844701 5.5889080819139547174 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015490909086058877661 5.5889080819139547174 y final 0.015490909086058844701 5.5889080819139547174 z final 0.015490909086059238484 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015490909086058877661 5.5889080819139547174 y final 0.015490909086058844701 5.5889080819139547174 z final 0.015490909086059238484 5.5889080819139547174 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015490909086058877661 5.5889080819139547174 y final 0.015490909086058844701 5.5889080819139547174 z final 0.015490909086059238484 5.5889080819139547174 xy final 5.0752729789036207892e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015490909086058877661 5.5889080819139547174 y final 0.015490909086058844701 5.5889080819139547174 z final 0.015490909086059238484 5.5889080819139547174 xy final 5.0752729789036207892e-16 xz final 7.8346063744398998637e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015490909086058877661 5.5889080819139547174 y final 0.015490909086058844701 5.5889080819139547174 z final 0.015490909086059238484 5.5889080819139547174 xy final 5.0752729789036207892e-16 xz final 7.8346063744398998637e-16 yz final 2.5277313620835548132e-16 remap Changing box ... triclinic box = (0.015490909 0.015487032 0.015487032) to (5.5889081 5.5875095 5.5875095) with tilt (5.0740029e-16 7.8326458e-16 2.5270988e-16) triclinic box = (0.015490909 0.015490909 0.015487032) to (5.5889081 5.5889081 5.5875095) with tilt (5.0740029e-16 7.8326458e-16 2.5270988e-16) triclinic box = (0.015490909 0.015490909 0.015490909) to (5.5889081 5.5889081 5.5889081) with tilt (5.0740029e-16 7.8326458e-16 2.5270988e-16) triclinic box = (0.015490909 0.015490909 0.015490909) to (5.5889081 5.5889081 5.5889081) with tilt (5.075273e-16 7.8326458e-16 2.5270988e-16) triclinic box = (0.015490909 0.015490909 0.015490909) to (5.5889081 5.5889081 5.5889081) with tilt (5.075273e-16 7.8346064e-16 2.5270988e-16) triclinic box = (0.015490909 0.015490909 0.015490909) to (5.5889081 5.5889081 5.5889081) with tilt (5.075273e-16 7.8346064e-16 2.5277314e-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) = 0.18290639 estimated absolute RMS force accuracy = 1.6577354e-05 estimated relative force accuracy = 1.1512335e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 59 1.1246559e-12 -13.544837 -1498.3946 -1498.3946 -1498.3946 2.9495261e-11 7.1454295e-10 5.6663966e-09 -13.544837 -1498.3946 -1498.3946 -1498.3946 2.9495261e-11 7.1454295e-10 5.6663966e-09 Loop time of 7.22e-07 on 1 procs for 0 steps with 18 atoms 138.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41868 ave 41868 max 41868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41868 Ave neighs/atom = 2326 Ave special neighs/atom = 0.66666667 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 0.01549478568993426647 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.01549478568993426647 5.5903067075600798574 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.01549478568993426647 5.5903067075600798574 y final 0.015494785689934235245 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.01549478568993426647 5.5903067075600798574 y final 0.015494785689934235245 5.5903067075600798574 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.01549478568993426647 5.5903067075600798574 y final 0.015494785689934235245 5.5903067075600798574 z final 0.015494785689934627293 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.01549478568993426647 5.5903067075600798574 y final 0.015494785689934235245 5.5903067075600798574 z final 0.015494785689934627293 5.5903067075600798574 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.01549478568993426647 5.5903067075600798574 y final 0.015494785689934235245 5.5903067075600798574 z final 0.015494785689934627293 5.5903067075600798574 xy final 5.0765430672366797003e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.01549478568993426647 5.5903067075600798574 y final 0.015494785689934235245 5.5903067075600798574 z final 0.015494785689934627293 5.5903067075600798574 xy final 5.0765430672366797003e-16 xz final 7.8365669866457159069e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.01549478568993426647 5.5903067075600798574 y final 0.015494785689934235245 5.5903067075600798574 z final 0.015494785689934627293 5.5903067075600798574 xy final 5.0765430672366797003e-16 xz final 7.8365669866457159069e-16 yz final 2.5283639274894812412e-16 remap Changing box ... triclinic box = (0.015494786 0.015490909 0.015490909) to (5.5903067 5.5889081 5.5889081) with tilt (5.075273e-16 7.8346064e-16 2.5277314e-16) triclinic box = (0.015494786 0.015494786 0.015490909) to (5.5903067 5.5903067 5.5889081) with tilt (5.075273e-16 7.8346064e-16 2.5277314e-16) triclinic box = (0.015494786 0.015494786 0.015494786) to (5.5903067 5.5903067 5.5903067) with tilt (5.075273e-16 7.8346064e-16 2.5277314e-16) triclinic box = (0.015494786 0.015494786 0.015494786) to (5.5903067 5.5903067 5.5903067) with tilt (5.0765431e-16 7.8346064e-16 2.5277314e-16) triclinic box = (0.015494786 0.015494786 0.015494786) to (5.5903067 5.5903067 5.5903067) with tilt (5.0765431e-16 7.836567e-16 2.5277314e-16) triclinic box = (0.015494786 0.015494786 0.015494786) to (5.5903067 5.5903067 5.5903067) with tilt (5.0765431e-16 7.836567e-16 2.5283639e-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) = 0.18290383 estimated absolute RMS force accuracy = 1.6575827e-05 estimated relative force accuracy = 1.1511275e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 59 1.1713963e-12 -13.544839 -2544.6092 -2544.6092 -2544.6092 7.6060289e-11 -1.8276251e-09 1.9731625e-09 -13.544839 -2544.6092 -2544.6092 -2544.6092 7.6060289e-11 -1.8276251e-09 1.9731625e-09 Loop time of 7.21e-07 on 1 procs for 0 steps with 18 atoms 138.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41868 ave 41868 max 41868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41868 Ave neighs/atom = 2326 Ave special neighs/atom = 0.66666667 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 0.015498662293809658749 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015498662293809658749 5.5917053332062049975 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015498662293809658749 5.5917053332062049975 y final 0.01549866229380962579 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015498662293809658749 5.5917053332062049975 y final 0.01549866229380962579 5.5917053332062049975 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015498662293809658749 5.5917053332062049975 y final 0.01549866229380962579 5.5917053332062049975 z final 0.015498662293810019572 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015498662293809658749 5.5917053332062049975 y final 0.01549866229380962579 5.5917053332062049975 z final 0.015498662293810019572 5.5917053332062049975 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015498662293809658749 5.5917053332062049975 y final 0.01549866229380962579 5.5917053332062049975 z final 0.015498662293810019572 5.5917053332062049975 xy final 5.0778131555697386114e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015498662293809658749 5.5917053332062049975 y final 0.01549866229380962579 5.5917053332062049975 z final 0.015498662293810019572 5.5917053332062049975 xy final 5.0778131555697386114e-16 xz final 7.8385275988515319501e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015498662293809658749 5.5917053332062049975 y final 0.01549866229380962579 5.5917053332062049975 z final 0.015498662293810019572 5.5917053332062049975 xy final 5.0778131555697386114e-16 xz final 7.8385275988515319501e-16 yz final 2.5289964928954086552e-16 remap Changing box ... triclinic box = (0.015498662 0.015494786 0.015494786) to (5.5917053 5.5903067 5.5903067) with tilt (5.0765431e-16 7.836567e-16 2.5283639e-16) triclinic box = (0.015498662 0.015498662 0.015494786) to (5.5917053 5.5917053 5.5903067) with tilt (5.0765431e-16 7.836567e-16 2.5283639e-16) triclinic box = (0.015498662 0.015498662 0.015498662) to (5.5917053 5.5917053 5.5917053) with tilt (5.0765431e-16 7.836567e-16 2.5283639e-16) triclinic box = (0.015498662 0.015498662 0.015498662) to (5.5917053 5.5917053 5.5917053) with tilt (5.0778132e-16 7.836567e-16 2.5283639e-16) triclinic box = (0.015498662 0.015498662 0.015498662) to (5.5917053 5.5917053 5.5917053) with tilt (5.0778132e-16 7.8385276e-16 2.5283639e-16) triclinic box = (0.015498662 0.015498662 0.015498662) to (5.5917053 5.5917053 5.5917053) with tilt (5.0778132e-16 7.8385276e-16 2.5289965e-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) = 0.18290126 estimated absolute RMS force accuracy = 1.6574301e-05 estimated relative force accuracy = 1.1510215e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 59 1.2535528e-12 -13.544825 -3563.3498 -3563.3498 -3563.3498 4.6161413e-10 -3.360713e-09 2.2041249e-10 -13.544825 -3563.3498 -3563.3498 -3563.3498 4.6161413e-10 -3.360713e-09 2.2041249e-10 Loop time of 7.52e-07 on 1 procs for 0 steps with 18 atoms 133.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41868 ave 41868 max 41868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41868 Ave neighs/atom = 2326 Ave special neighs/atom = 0.66666667 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 0.015502538897685047559 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015502538897685047559 5.5931039588523292494 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015502538897685047559 5.5931039588523292494 y final 0.015502538897685016334 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015502538897685047559 5.5931039588523292494 y final 0.015502538897685016334 5.5931039588523292494 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015502538897685047559 5.5931039588523292494 y final 0.015502538897685016334 5.5931039588523292494 z final 0.015502538897685408381 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015502538897685047559 5.5931039588523292494 y final 0.015502538897685016334 5.5931039588523292494 z final 0.015502538897685408381 5.5931039588523292494 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015502538897685047559 5.5931039588523292494 y final 0.015502538897685016334 5.5931039588523292494 z final 0.015502538897685408381 5.5931039588523292494 xy final 5.0790832439027975225e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015502538897685047559 5.5931039588523292494 y final 0.015502538897685016334 5.5931039588523292494 z final 0.015502538897685408381 5.5931039588523292494 xy final 5.0790832439027975225e-16 xz final 7.8404882110573470072e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015502538897685047559 5.5931039588523292494 y final 0.015502538897685016334 5.5931039588523292494 z final 0.015502538897685408381 5.5931039588523292494 xy final 5.0790832439027975225e-16 xz final 7.8404882110573470072e-16 yz final 2.5296290583013350832e-16 remap Changing box ... triclinic box = (0.015502539 0.015498662 0.015498662) to (5.593104 5.5917053 5.5917053) with tilt (5.0778132e-16 7.8385276e-16 2.5289965e-16) triclinic box = (0.015502539 0.015502539 0.015498662) to (5.593104 5.593104 5.5917053) with tilt (5.0778132e-16 7.8385276e-16 2.5289965e-16) triclinic box = (0.015502539 0.015502539 0.015502539) to (5.593104 5.593104 5.593104) with tilt (5.0778132e-16 7.8385276e-16 2.5289965e-16) triclinic box = (0.015502539 0.015502539 0.015502539) to (5.593104 5.593104 5.593104) with tilt (5.0790832e-16 7.8385276e-16 2.5289965e-16) triclinic box = (0.015502539 0.015502539 0.015502539) to (5.593104 5.593104 5.593104) with tilt (5.0790832e-16 7.8404882e-16 2.5289965e-16) triclinic box = (0.015502539 0.015502539 0.015502539) to (5.593104 5.593104 5.593104) with tilt (5.0790832e-16 7.8404882e-16 2.5296291e-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) = 0.1828987 estimated absolute RMS force accuracy = 1.6572777e-05 estimated relative force accuracy = 1.1509157e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 59 1.3570256e-12 -13.544807 -4578.5591 -4578.5591 -4578.5591 1.4168072e-09 -5.022753e-09 -2.2615615e-09 -13.544807 -4578.5591 -4578.5591 -4578.5591 1.4168072e-09 -5.022753e-09 -2.2615615e-09 Loop time of 8.02e-07 on 1 procs for 0 steps with 18 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41868 ave 41868 max 41868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41868 Ave neighs/atom = 2326 Ave special neighs/atom = 0.66666667 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 0.015506415501560438103 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015506415501560438103 5.5945025844984535013 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015506415501560438103 5.5945025844984535013 y final 0.015506415501560405143 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015506415501560438103 5.5945025844984535013 y final 0.015506415501560405143 5.5945025844984535013 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015506415501560438103 5.5945025844984535013 y final 0.015506415501560405143 5.5945025844984535013 z final 0.015506415501560798925 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015506415501560438103 5.5945025844984535013 y final 0.015506415501560405143 5.5945025844984535013 z final 0.015506415501560798925 5.5945025844984535013 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015506415501560438103 5.5945025844984535013 y final 0.015506415501560405143 5.5945025844984535013 z final 0.015506415501560798925 5.5945025844984535013 xy final 5.0803533322358564336e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015506415501560438103 5.5945025844984535013 y final 0.015506415501560405143 5.5945025844984535013 z final 0.015506415501560798925 5.5945025844984535013 xy final 5.0803533322358564336e-16 xz final 7.8424488232631630504e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015506415501560438103 5.5945025844984535013 y final 0.015506415501560405143 5.5945025844984535013 z final 0.015506415501560798925 5.5945025844984535013 xy final 5.0803533322358564336e-16 xz final 7.8424488232631630504e-16 yz final 2.5302616237072620042e-16 remap Changing box ... triclinic box = (0.015506416 0.015502539 0.015502539) to (5.5945026 5.593104 5.593104) with tilt (5.0790832e-16 7.8404882e-16 2.5296291e-16) triclinic box = (0.015506416 0.015506416 0.015502539) to (5.5945026 5.5945026 5.593104) with tilt (5.0790832e-16 7.8404882e-16 2.5296291e-16) triclinic box = (0.015506416 0.015506416 0.015506416) to (5.5945026 5.5945026 5.5945026) with tilt (5.0790832e-16 7.8404882e-16 2.5296291e-16) triclinic box = (0.015506416 0.015506416 0.015506416) to (5.5945026 5.5945026 5.5945026) with tilt (5.0803533e-16 7.8404882e-16 2.5296291e-16) triclinic box = (0.015506416 0.015506416 0.015506416) to (5.5945026 5.5945026 5.5945026) with tilt (5.0803533e-16 7.8424488e-16 2.5296291e-16) triclinic box = (0.015506416 0.015506416 0.015506416) to (5.5945026 5.5945026 5.5945026) with tilt (5.0803533e-16 7.8424488e-16 2.5302616e-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) = 0.18289614 estimated absolute RMS force accuracy = 1.6571255e-05 estimated relative force accuracy = 1.1508099e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 59 1.4821477e-12 -13.544786 -5590.5724 -5590.5724 -5590.5724 -1.1308783e-09 -4.2670853e-09 3.1435713e-09 -13.544786 -5590.5724 -5590.5724 -5590.5724 -1.1308783e-09 -4.2670853e-09 3.1435713e-09 Loop time of 8.02e-07 on 1 procs for 0 steps with 18 atoms 124.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41868 ave 41868 max 41868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41868 Ave neighs/atom = 2326 Ave special neighs/atom = 0.66666667 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 0.015510292105435828647 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015510292105435828647 5.5959012101445786413 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015510292105435828647 5.5959012101445786413 y final 0.015510292105435795687 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015510292105435828647 5.5959012101445786413 y final 0.015510292105435795687 5.5959012101445786413 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015510292105435828647 5.5959012101445786413 y final 0.015510292105435795687 5.5959012101445786413 z final 0.015510292105436191204 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015510292105435828647 5.5959012101445786413 y final 0.015510292105435795687 5.5959012101445786413 z final 0.015510292105436191204 5.5959012101445786413 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015510292105435828647 5.5959012101445786413 y final 0.015510292105435795687 5.5959012101445786413 z final 0.015510292105436191204 5.5959012101445786413 xy final 5.0816234205689153447e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015510292105435828647 5.5959012101445786413 y final 0.015510292105435795687 5.5959012101445786413 z final 0.015510292105436191204 5.5959012101445786413 xy final 5.0816234205689153447e-16 xz final 7.8444094354689790936e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015510292105435828647 5.5959012101445786413 y final 0.015510292105435795687 5.5959012101445786413 z final 0.015510292105436191204 5.5959012101445786413 xy final 5.0816234205689153447e-16 xz final 7.8444094354689790936e-16 yz final 2.5308941891131889252e-16 remap Changing box ... triclinic box = (0.015510292 0.015506416 0.015506416) to (5.5959012 5.5945026 5.5945026) with tilt (5.0803533e-16 7.8424488e-16 2.5302616e-16) triclinic box = (0.015510292 0.015510292 0.015506416) to (5.5959012 5.5959012 5.5945026) with tilt (5.0803533e-16 7.8424488e-16 2.5302616e-16) triclinic box = (0.015510292 0.015510292 0.015510292) to (5.5959012 5.5959012 5.5959012) with tilt (5.0803533e-16 7.8424488e-16 2.5302616e-16) triclinic box = (0.015510292 0.015510292 0.015510292) to (5.5959012 5.5959012 5.5959012) with tilt (5.0816234e-16 7.8424488e-16 2.5302616e-16) triclinic box = (0.015510292 0.015510292 0.015510292) to (5.5959012 5.5959012 5.5959012) with tilt (5.0816234e-16 7.8444094e-16 2.5302616e-16) triclinic box = (0.015510292 0.015510292 0.015510292) to (5.5959012 5.5959012 5.5959012) with tilt (5.0816234e-16 7.8444094e-16 2.5308942e-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) = 0.18289357 estimated absolute RMS force accuracy = 1.6569733e-05 estimated relative force accuracy = 1.1507043e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 59 1.5200063e-12 -13.544765 -6599.0985 -6599.0985 -6599.0985 7.0314058e-10 -3.9395425e-09 -2.8879915e-11 -13.544765 -6599.0985 -6599.0985 -6599.0985 7.0314058e-10 -3.9395425e-09 -2.8879915e-11 Loop time of 7.32e-07 on 1 procs for 0 steps with 18 atoms 136.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41868 ave 41868 max 41868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41868 Ave neighs/atom = 2326 Ave special neighs/atom = 0.66666667 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 0.015514168709311217456 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015514168709311217456 5.5972998357907020051 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015514168709311217456 5.5972998357907020051 y final 0.015514168709311184496 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015514168709311217456 5.5972998357907020051 y final 0.015514168709311184496 5.5972998357907020051 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015514168709311217456 5.5972998357907020051 y final 0.015514168709311184496 5.5972998357907020051 z final 0.015514168709311578279 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015514168709311217456 5.5972998357907020051 y final 0.015514168709311184496 5.5972998357907020051 z final 0.015514168709311578279 5.5972998357907020051 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015514168709311217456 5.5972998357907020051 y final 0.015514168709311184496 5.5972998357907020051 z final 0.015514168709311578279 5.5972998357907020051 xy final 5.0828935089019742558e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015514168709311217456 5.5972998357907020051 y final 0.015514168709311184496 5.5972998357907020051 z final 0.015514168709311578279 5.5972998357907020051 xy final 5.0828935089019742558e-16 xz final 7.8463700476747941508e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015514168709311217456 5.5972998357907020051 y final 0.015514168709311184496 5.5972998357907020051 z final 0.015514168709311578279 5.5972998357907020051 xy final 5.0828935089019742558e-16 xz final 7.8463700476747941508e-16 yz final 2.5315267545191153532e-16 remap Changing box ... triclinic box = (0.015514169 0.015510292 0.015510292) to (5.5972998 5.5959012 5.5959012) with tilt (5.0816234e-16 7.8444094e-16 2.5308942e-16) triclinic box = (0.015514169 0.015514169 0.015510292) to (5.5972998 5.5972998 5.5959012) with tilt (5.0816234e-16 7.8444094e-16 2.5308942e-16) triclinic box = (0.015514169 0.015514169 0.015514169) to (5.5972998 5.5972998 5.5972998) with tilt (5.0816234e-16 7.8444094e-16 2.5308942e-16) triclinic box = (0.015514169 0.015514169 0.015514169) to (5.5972998 5.5972998 5.5972998) with tilt (5.0828935e-16 7.8444094e-16 2.5308942e-16) triclinic box = (0.015514169 0.015514169 0.015514169) to (5.5972998 5.5972998 5.5972998) with tilt (5.0828935e-16 7.84637e-16 2.5308942e-16) triclinic box = (0.015514169 0.015514169 0.015514169) to (5.5972998 5.5972998 5.5972998) with tilt (5.0828935e-16 7.84637e-16 2.5315268e-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) = 0.18289101 estimated absolute RMS force accuracy = 1.6568213e-05 estimated relative force accuracy = 1.1505987e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 59 1.6043833e-12 -13.544724 -7604.6948 -7604.6948 -7604.6948 -1.2044729e-10 -2.2575204e-09 2.1672139e-09 -13.544724 -7604.6948 -7604.6948 -7604.6948 -1.2044729e-10 -2.2575204e-09 2.1672139e-09 Loop time of 7.92e-07 on 1 procs for 0 steps with 18 atoms 252.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41868 ave 41868 max 41868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41868 Ave neighs/atom = 2326 Ave special neighs/atom = 0.66666667 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 0.015518045313186609735 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015518045313186609735 5.5986984614368271451 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015518045313186609735 5.5986984614368271451 y final 0.01551804531318657504 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015518045313186609735 5.5986984614368271451 y final 0.01551804531318657504 5.5986984614368271451 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015518045313186609735 5.5986984614368271451 y final 0.01551804531318657504 5.5986984614368271451 z final 0.015518045313186970557 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015518045313186609735 5.5986984614368271451 y final 0.01551804531318657504 5.5986984614368271451 z final 0.015518045313186970557 5.5986984614368271451 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015518045313186609735 5.5986984614368271451 y final 0.01551804531318657504 5.5986984614368271451 z final 0.015518045313186970557 5.5986984614368271451 xy final 5.0841635972350331669e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015518045313186609735 5.5986984614368271451 y final 0.01551804531318657504 5.5986984614368271451 z final 0.015518045313186970557 5.5986984614368271451 xy final 5.0841635972350331669e-16 xz final 7.848330659880610194e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015518045313186609735 5.5986984614368271451 y final 0.01551804531318657504 5.5986984614368271451 z final 0.015518045313186970557 5.5986984614368271451 xy final 5.0841635972350331669e-16 xz final 7.848330659880610194e-16 yz final 2.5321593199250427672e-16 remap Changing box ... triclinic box = (0.015518045 0.015514169 0.015514169) to (5.5986985 5.5972998 5.5972998) with tilt (5.0828935e-16 7.84637e-16 2.5315268e-16) triclinic box = (0.015518045 0.015518045 0.015514169) to (5.5986985 5.5986985 5.5972998) with tilt (5.0828935e-16 7.84637e-16 2.5315268e-16) triclinic box = (0.015518045 0.015518045 0.015518045) to (5.5986985 5.5986985 5.5986985) with tilt (5.0828935e-16 7.84637e-16 2.5315268e-16) triclinic box = (0.015518045 0.015518045 0.015518045) to (5.5986985 5.5986985 5.5986985) with tilt (5.0841636e-16 7.84637e-16 2.5315268e-16) triclinic box = (0.015518045 0.015518045 0.015518045) to (5.5986985 5.5986985 5.5986985) with tilt (5.0841636e-16 7.8483307e-16 2.5315268e-16) triclinic box = (0.015518045 0.015518045 0.015518045) to (5.5986985 5.5986985 5.5986985) with tilt (5.0841636e-16 7.8483307e-16 2.5321593e-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) = 0.18288845 estimated absolute RMS force accuracy = 1.6566695e-05 estimated relative force accuracy = 1.1504933e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 59 1.7624791e-12 -13.544694 -8607.6127 -8607.6127 -8607.6127 1.5772876e-10 -2.1481711e-10 7.8504437e-09 -13.544694 -8607.6127 -8607.6127 -8607.6127 1.5772876e-10 -2.1481711e-10 7.8504437e-09 Loop time of 7.62e-07 on 1 procs for 0 steps with 18 atoms 131.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.62e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41868 ave 41868 max 41868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41868 Ave neighs/atom = 2326 Ave special neighs/atom = 0.66666667 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 0.01552192191706199681 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.01552192191706199681 5.600097087082951397 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.01552192191706199681 5.600097087082951397 y final 0.01552192191706196385 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.01552192191706199681 5.600097087082951397 y final 0.01552192191706196385 5.600097087082951397 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.01552192191706199681 5.600097087082951397 y final 0.01552192191706196385 5.600097087082951397 z final 0.015521921917062357632 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.01552192191706199681 5.600097087082951397 y final 0.01552192191706196385 5.600097087082951397 z final 0.015521921917062357632 5.600097087082951397 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.01552192191706199681 5.600097087082951397 y final 0.01552192191706196385 5.600097087082951397 z final 0.015521921917062357632 5.600097087082951397 xy final 5.085433685568092078e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.01552192191706199681 5.600097087082951397 y final 0.01552192191706196385 5.600097087082951397 z final 0.015521921917062357632 5.600097087082951397 xy final 5.085433685568092078e-16 xz final 7.8502912720864252511e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.01552192191706199681 5.600097087082951397 y final 0.01552192191706196385 5.600097087082951397 z final 0.015521921917062357632 5.600097087082951397 xy final 5.085433685568092078e-16 xz final 7.8502912720864252511e-16 yz final 2.5327918853309691952e-16 remap Changing box ... triclinic box = (0.015521922 0.015518045 0.015518045) to (5.6000971 5.5986985 5.5986985) with tilt (5.0841636e-16 7.8483307e-16 2.5321593e-16) triclinic box = (0.015521922 0.015521922 0.015518045) to (5.6000971 5.6000971 5.5986985) with tilt (5.0841636e-16 7.8483307e-16 2.5321593e-16) triclinic box = (0.015521922 0.015521922 0.015521922) to (5.6000971 5.6000971 5.6000971) with tilt (5.0841636e-16 7.8483307e-16 2.5321593e-16) triclinic box = (0.015521922 0.015521922 0.015521922) to (5.6000971 5.6000971 5.6000971) with tilt (5.0854337e-16 7.8483307e-16 2.5321593e-16) triclinic box = (0.015521922 0.015521922 0.015521922) to (5.6000971 5.6000971 5.6000971) with tilt (5.0854337e-16 7.8502913e-16 2.5321593e-16) triclinic box = (0.015521922 0.015521922 0.015521922) to (5.6000971 5.6000971 5.6000971) with tilt (5.0854337e-16 7.8502913e-16 2.5327919e-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) = 0.18288589 estimated absolute RMS force accuracy = 1.6565178e-05 estimated relative force accuracy = 1.1503879e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 59 1.8595125e-12 -13.544647 -9606.25 -9606.25 -9606.25 -2.0797355e-10 2.7505407e-10 7.7761324e-09 -13.544647 -9606.25 -9606.25 -9606.25 -2.0797355e-10 2.7505407e-10 7.7761324e-09 Loop time of 7.61e-07 on 1 procs for 0 steps with 18 atoms 131.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41868 ave 41868 max 41868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41868 Ave neighs/atom = 2326 Ave special neighs/atom = 0.66666667 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 0.015525798520937389088 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015525798520937389088 5.6014957127290765371 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015525798520937389088 5.6014957127290765371 y final 0.015525798520937354394 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015525798520937389088 5.6014957127290765371 y final 0.015525798520937354394 5.6014957127290765371 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015525798520937389088 5.6014957127290765371 y final 0.015525798520937354394 5.6014957127290765371 z final 0.015525798520937749911 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015525798520937389088 5.6014957127290765371 y final 0.015525798520937354394 5.6014957127290765371 z final 0.015525798520937749911 5.6014957127290765371 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015525798520937389088 5.6014957127290765371 y final 0.015525798520937354394 5.6014957127290765371 z final 0.015525798520937749911 5.6014957127290765371 xy final 5.0867037739011509892e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015525798520937389088 5.6014957127290765371 y final 0.015525798520937354394 5.6014957127290765371 z final 0.015525798520937749911 5.6014957127290765371 xy final 5.0867037739011509892e-16 xz final 7.8522518842922422804e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015525798520937389088 5.6014957127290765371 y final 0.015525798520937354394 5.6014957127290765371 z final 0.015525798520937749911 5.6014957127290765371 xy final 5.0867037739011509892e-16 xz final 7.8522518842922422804e-16 yz final 2.5334244507368961162e-16 remap Changing box ... triclinic box = (0.015525799 0.015521922 0.015521922) to (5.6014957 5.6000971 5.6000971) with tilt (5.0854337e-16 7.8502913e-16 2.5327919e-16) triclinic box = (0.015525799 0.015525799 0.015521922) to (5.6014957 5.6014957 5.6000971) with tilt (5.0854337e-16 7.8502913e-16 2.5327919e-16) triclinic box = (0.015525799 0.015525799 0.015525799) to (5.6014957 5.6014957 5.6014957) with tilt (5.0854337e-16 7.8502913e-16 2.5327919e-16) triclinic box = (0.015525799 0.015525799 0.015525799) to (5.6014957 5.6014957 5.6014957) with tilt (5.0867038e-16 7.8502913e-16 2.5327919e-16) triclinic box = (0.015525799 0.015525799 0.015525799) to (5.6014957 5.6014957 5.6014957) with tilt (5.0867038e-16 7.8522519e-16 2.5327919e-16) triclinic box = (0.015525799 0.015525799 0.015525799) to (5.6014957 5.6014957 5.6014957) with tilt (5.0867038e-16 7.8522519e-16 2.5334245e-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) = 0.18288333 estimated absolute RMS force accuracy = 1.6563662e-05 estimated relative force accuracy = 1.1502827e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 59 1.9428903e-12 -13.544605 -10603.426 -10603.426 -10603.426 1.2556754e-10 -3.505939e-09 5.5030144e-09 -13.544605 -10603.426 -10603.426 -10603.426 1.2556754e-10 -3.505939e-09 5.5030144e-09 Loop time of 7.42e-07 on 1 procs for 0 steps with 18 atoms 269.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41868 ave 41868 max 41868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41868 Ave neighs/atom = 2326 Ave special neighs/atom = 0.66666667 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 0.015529675124812779632 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015529675124812779632 5.6028943383752016771 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015529675124812779632 5.6028943383752016771 y final 0.015529675124812746673 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015529675124812779632 5.6028943383752016771 y final 0.015529675124812746673 5.6028943383752016771 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015529675124812779632 5.6028943383752016771 y final 0.015529675124812746673 5.6028943383752016771 z final 0.015529675124813140455 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015529675124812779632 5.6028943383752016771 y final 0.015529675124812746673 5.6028943383752016771 z final 0.015529675124813140455 5.6028943383752016771 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015529675124812779632 5.6028943383752016771 y final 0.015529675124812746673 5.6028943383752016771 z final 0.015529675124813140455 5.6028943383752016771 xy final 5.0879738622342108863e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015529675124812779632 5.6028943383752016771 y final 0.015529675124812746673 5.6028943383752016771 z final 0.015529675124813140455 5.6028943383752016771 xy final 5.0879738622342108863e-16 xz final 7.8542124964980583236e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015529675124812779632 5.6028943383752016771 y final 0.015529675124812746673 5.6028943383752016771 z final 0.015529675124813140455 5.6028943383752016771 xy final 5.0879738622342108863e-16 xz final 7.8542124964980583236e-16 yz final 2.5340570161428230372e-16 remap Changing box ... triclinic box = (0.015529675 0.015525799 0.015525799) to (5.6028943 5.6014957 5.6014957) with tilt (5.0867038e-16 7.8522519e-16 2.5334245e-16) triclinic box = (0.015529675 0.015529675 0.015525799) to (5.6028943 5.6028943 5.6014957) with tilt (5.0867038e-16 7.8522519e-16 2.5334245e-16) triclinic box = (0.015529675 0.015529675 0.015529675) to (5.6028943 5.6028943 5.6028943) with tilt (5.0867038e-16 7.8522519e-16 2.5334245e-16) triclinic box = (0.015529675 0.015529675 0.015529675) to (5.6028943 5.6028943 5.6028943) with tilt (5.0879739e-16 7.8522519e-16 2.5334245e-16) triclinic box = (0.015529675 0.015529675 0.015529675) to (5.6028943 5.6028943 5.6028943) with tilt (5.0879739e-16 7.8542125e-16 2.5334245e-16) triclinic box = (0.015529675 0.015529675 0.015529675) to (5.6028943 5.6028943 5.6028943) with tilt (5.0879739e-16 7.8542125e-16 2.534057e-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) = 0.18288077 estimated absolute RMS force accuracy = 1.6562148e-05 estimated relative force accuracy = 1.1501775e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 59 2.0435875e-12 -13.544557 -11597.517 -11597.517 -11597.517 1.0627116e-09 -8.9949382e-10 9.8578494e-09 -13.544557 -11597.517 -11597.517 -11597.517 1.0627116e-09 -8.9949382e-10 9.8578494e-09 Loop time of 7.81e-07 on 1 procs for 0 steps with 18 atoms 256.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.81e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41868 ave 41868 max 41868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41868 Ave neighs/atom = 2326 Ave special neighs/atom = 0.66666667 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 0.015533551728688168442 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015533551728688168442 5.6042929640213250408 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015533551728688168442 5.6042929640213250408 y final 0.015533551728688133747 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015533551728688168442 5.6042929640213250408 y final 0.015533551728688133747 5.6042929640213250408 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015533551728688168442 5.6042929640213250408 y final 0.015533551728688133747 5.6042929640213250408 z final 0.015533551728688529264 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015533551728688168442 5.6042929640213250408 y final 0.015533551728688133747 5.6042929640213250408 z final 0.015533551728688529264 5.6042929640213250408 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015533551728688168442 5.6042929640213250408 y final 0.015533551728688133747 5.6042929640213250408 z final 0.015533551728688529264 5.6042929640213250408 xy final 5.0892439505672688114e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015533551728688168442 5.6042929640213250408 y final 0.015533551728688133747 5.6042929640213250408 z final 0.015533551728688529264 5.6042929640213250408 xy final 5.0892439505672688114e-16 xz final 7.8561731087038733807e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015533551728688168442 5.6042929640213250408 y final 0.015533551728688133747 5.6042929640213250408 z final 0.015533551728688529264 5.6042929640213250408 xy final 5.0892439505672688114e-16 xz final 7.8561731087038733807e-16 yz final 2.5346895815487494652e-16 remap Changing box ... triclinic box = (0.015533552 0.015529675 0.015529675) to (5.604293 5.6028943 5.6028943) with tilt (5.0879739e-16 7.8542125e-16 2.534057e-16) triclinic box = (0.015533552 0.015533552 0.015529675) to (5.604293 5.604293 5.6028943) with tilt (5.0879739e-16 7.8542125e-16 2.534057e-16) triclinic box = (0.015533552 0.015533552 0.015533552) to (5.604293 5.604293 5.604293) with tilt (5.0879739e-16 7.8542125e-16 2.534057e-16) triclinic box = (0.015533552 0.015533552 0.015533552) to (5.604293 5.604293 5.604293) with tilt (5.089244e-16 7.8542125e-16 2.534057e-16) triclinic box = (0.015533552 0.015533552 0.015533552) to (5.604293 5.604293 5.604293) with tilt (5.089244e-16 7.8561731e-16 2.534057e-16) triclinic box = (0.015533552 0.015533552 0.015533552) to (5.604293 5.604293 5.604293) with tilt (5.089244e-16 7.8561731e-16 2.5346896e-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) = 0.18287821 estimated absolute RMS force accuracy = 1.6560635e-05 estimated relative force accuracy = 1.1500724e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 59 2.0372593e-12 -13.544491 -12585.563 -12585.563 -12585.563 6.991975e-10 -1.0406376e-09 3.6140829e-09 -13.544491 -12585.563 -12585.563 -12585.563 6.991975e-10 -1.0406376e-09 3.6140829e-09 Loop time of 6.71e-07 on 1 procs for 0 steps with 18 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41484 ave 41484 max 41484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41484 Ave neighs/atom = 2304.6667 Ave special neighs/atom = 0.66666667 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 0.015537428332563558986 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015537428332563558986 5.6056915896674501809 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015537428332563558986 5.6056915896674501809 y final 0.015537428332563526026 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015537428332563558986 5.6056915896674501809 y final 0.015537428332563526026 5.6056915896674501809 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015537428332563558986 5.6056915896674501809 y final 0.015537428332563526026 5.6056915896674501809 z final 0.015537428332563919808 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015537428332563558986 5.6056915896674501809 y final 0.015537428332563526026 5.6056915896674501809 z final 0.015537428332563919808 5.6056915896674501809 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015537428332563558986 5.6056915896674501809 y final 0.015537428332563526026 5.6056915896674501809 z final 0.015537428332563919808 5.6056915896674501809 xy final 5.0905140389003277225e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015537428332563558986 5.6056915896674501809 y final 0.015537428332563526026 5.6056915896674501809 z final 0.015537428332563919808 5.6056915896674501809 xy final 5.0905140389003277225e-16 xz final 7.8581337209096894239e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015537428332563558986 5.6056915896674501809 y final 0.015537428332563526026 5.6056915896674501809 z final 0.015537428332563919808 5.6056915896674501809 xy final 5.0905140389003277225e-16 xz final 7.8581337209096894239e-16 yz final 2.5353221469546763862e-16 remap Changing box ... triclinic box = (0.015537428 0.015533552 0.015533552) to (5.6056916 5.604293 5.604293) with tilt (5.089244e-16 7.8561731e-16 2.5346896e-16) triclinic box = (0.015537428 0.015537428 0.015533552) to (5.6056916 5.6056916 5.604293) with tilt (5.089244e-16 7.8561731e-16 2.5346896e-16) triclinic box = (0.015537428 0.015537428 0.015537428) to (5.6056916 5.6056916 5.6056916) with tilt (5.089244e-16 7.8561731e-16 2.5346896e-16) triclinic box = (0.015537428 0.015537428 0.015537428) to (5.6056916 5.6056916 5.6056916) with tilt (5.090514e-16 7.8561731e-16 2.5346896e-16) triclinic box = (0.015537428 0.015537428 0.015537428) to (5.6056916 5.6056916 5.6056916) with tilt (5.090514e-16 7.8581337e-16 2.5346896e-16) triclinic box = (0.015537428 0.015537428 0.015537428) to (5.6056916 5.6056916 5.6056916) with tilt (5.090514e-16 7.8581337e-16 2.5353221e-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) = 0.18287565 estimated absolute RMS force accuracy = 1.6559123e-05 estimated relative force accuracy = 1.1499674e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 59 2.1435076e-12 -13.544444 -13574.633 -13574.633 -13574.633 3.0928405e-10 -9.1249955e-10 1.2934942e-09 -13.544444 -13574.633 -13574.633 -13574.633 3.0928405e-10 -9.1249955e-10 1.2934942e-09 Loop time of 7.32e-07 on 1 procs for 0 steps with 18 atoms 136.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41484 ave 41484 max 41484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41484 Ave neighs/atom = 2304.6667 Ave special neighs/atom = 0.66666667 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 0.015541304936438951265 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015541304936438951265 5.607090215313575321 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015541304936438951265 5.607090215313575321 y final 0.01554130493643891657 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015541304936438951265 5.607090215313575321 y final 0.01554130493643891657 5.607090215313575321 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015541304936438951265 5.607090215313575321 y final 0.01554130493643891657 5.607090215313575321 z final 0.015541304936439312087 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015541304936438951265 5.607090215313575321 y final 0.01554130493643891657 5.607090215313575321 z final 0.015541304936439312087 5.607090215313575321 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015541304936438951265 5.607090215313575321 y final 0.01554130493643891657 5.607090215313575321 z final 0.015541304936439312087 5.607090215313575321 xy final 5.0917841272333876197e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015541304936438951265 5.607090215313575321 y final 0.01554130493643891657 5.607090215313575321 z final 0.015541304936439312087 5.607090215313575321 xy final 5.0917841272333876197e-16 xz final 7.8600943331155054671e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015541304936438951265 5.607090215313575321 y final 0.01554130493643891657 5.607090215313575321 z final 0.015541304936439312087 5.607090215313575321 xy final 5.0917841272333876197e-16 xz final 7.8600943331155054671e-16 yz final 2.5359547123606038003e-16 remap Changing box ... triclinic box = (0.015541305 0.015537428 0.015537428) to (5.6070902 5.6056916 5.6056916) with tilt (5.090514e-16 7.8581337e-16 2.5353221e-16) triclinic box = (0.015541305 0.015541305 0.015537428) to (5.6070902 5.6070902 5.6056916) with tilt (5.090514e-16 7.8581337e-16 2.5353221e-16) triclinic box = (0.015541305 0.015541305 0.015541305) to (5.6070902 5.6070902 5.6070902) with tilt (5.090514e-16 7.8581337e-16 2.5353221e-16) triclinic box = (0.015541305 0.015541305 0.015541305) to (5.6070902 5.6070902 5.6070902) with tilt (5.0917841e-16 7.8581337e-16 2.5353221e-16) triclinic box = (0.015541305 0.015541305 0.015541305) to (5.6070902 5.6070902 5.6070902) with tilt (5.0917841e-16 7.8600943e-16 2.5353221e-16) triclinic box = (0.015541305 0.015541305 0.015541305) to (5.6070902 5.6070902 5.6070902) with tilt (5.0917841e-16 7.8600943e-16 2.5359547e-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) = 0.18287309 estimated absolute RMS force accuracy = 1.6557613e-05 estimated relative force accuracy = 1.1498626e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 59 2.195244e-12 -13.54438 -14558.757 -14558.757 -14558.757 3.6021447e-10 -2.007805e-09 4.0696276e-09 -13.54438 -14558.757 -14558.757 -14558.757 3.6021447e-10 -2.007805e-09 4.0696276e-09 Loop time of 7.82e-07 on 1 procs for 0 steps with 18 atoms 127.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41484 ave 41484 max 41484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41484 Ave neighs/atom = 2304.6667 Ave special neighs/atom = 0.66666667 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 0.015545181540314338339 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015545181540314338339 5.6084888409596995729 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015545181540314338339 5.6084888409596995729 y final 0.01554518154031430538 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015545181540314338339 5.6084888409596995729 y final 0.01554518154031430538 5.6084888409596995729 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015545181540314338339 5.6084888409596995729 y final 0.01554518154031430538 5.6084888409596995729 z final 0.015545181540314700896 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015545181540314338339 5.6084888409596995729 y final 0.01554518154031430538 5.6084888409596995729 z final 0.015545181540314700896 5.6084888409596995729 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015545181540314338339 5.6084888409596995729 y final 0.01554518154031430538 5.6084888409596995729 z final 0.015545181540314700896 5.6084888409596995729 xy final 5.0930542155664455447e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015545181540314338339 5.6084888409596995729 y final 0.01554518154031430538 5.6084888409596995729 z final 0.015545181540314700896 5.6084888409596995729 xy final 5.0930542155664455447e-16 xz final 7.8620549453213205242e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015545181540314338339 5.6084888409596995729 y final 0.01554518154031430538 5.6084888409596995729 z final 0.015545181540314700896 5.6084888409596995729 xy final 5.0930542155664455447e-16 xz final 7.8620549453213205242e-16 yz final 2.5365872777665302282e-16 remap Changing box ... triclinic box = (0.015545182 0.015541305 0.015541305) to (5.6084888 5.6070902 5.6070902) with tilt (5.0917841e-16 7.8600943e-16 2.5359547e-16) triclinic box = (0.015545182 0.015545182 0.015541305) to (5.6084888 5.6084888 5.6070902) with tilt (5.0917841e-16 7.8600943e-16 2.5359547e-16) triclinic box = (0.015545182 0.015545182 0.015545182) to (5.6084888 5.6084888 5.6084888) with tilt (5.0917841e-16 7.8600943e-16 2.5359547e-16) triclinic box = (0.015545182 0.015545182 0.015545182) to (5.6084888 5.6084888 5.6084888) with tilt (5.0930542e-16 7.8600943e-16 2.5359547e-16) triclinic box = (0.015545182 0.015545182 0.015545182) to (5.6084888 5.6084888 5.6084888) with tilt (5.0930542e-16 7.8620549e-16 2.5359547e-16) triclinic box = (0.015545182 0.015545182 0.015545182) to (5.6084888 5.6084888 5.6084888) with tilt (5.0930542e-16 7.8620549e-16 2.5365873e-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) = 0.18287054 estimated absolute RMS force accuracy = 1.6556104e-05 estimated relative force accuracy = 1.1497578e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 59 2.2610802e-12 -13.544298 -15537.528 -15537.528 -15537.528 -7.5012894e-10 -3.3724428e-09 2.2577739e-09 -13.544298 -15537.528 -15537.528 -15537.528 -7.5012894e-10 -3.3724428e-09 2.2577739e-09 Loop time of 7.41e-07 on 1 procs for 0 steps with 18 atoms 135.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41484 ave 41484 max 41484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41484 Ave neighs/atom = 2304.6667 Ave special neighs/atom = 0.66666667 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 0.015549058144189730618 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015549058144189730618 5.6098874666058247129 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015549058144189730618 5.6098874666058247129 y final 0.015549058144189695924 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015549058144189730618 5.6098874666058247129 y final 0.015549058144189695924 5.6098874666058247129 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015549058144189730618 5.6098874666058247129 y final 0.015549058144189695924 5.6098874666058247129 z final 0.015549058144190091441 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015549058144189730618 5.6098874666058247129 y final 0.015549058144189695924 5.6098874666058247129 z final 0.015549058144190091441 5.6098874666058247129 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015549058144189730618 5.6098874666058247129 y final 0.015549058144189695924 5.6098874666058247129 z final 0.015549058144190091441 5.6098874666058247129 xy final 5.0943243038995054419e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015549058144189730618 5.6098874666058247129 y final 0.015549058144189695924 5.6098874666058247129 z final 0.015549058144190091441 5.6098874666058247129 xy final 5.0943243038995054419e-16 xz final 7.8640155575271365674e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015549058144189730618 5.6098874666058247129 y final 0.015549058144189695924 5.6098874666058247129 z final 0.015549058144190091441 5.6098874666058247129 xy final 5.0943243038995054419e-16 xz final 7.8640155575271365674e-16 yz final 2.5372198431724571493e-16 remap Changing box ... triclinic box = (0.015549058 0.015545182 0.015545182) to (5.6098875 5.6084888 5.6084888) with tilt (5.0930542e-16 7.8620549e-16 2.5365873e-16) triclinic box = (0.015549058 0.015549058 0.015545182) to (5.6098875 5.6098875 5.6084888) with tilt (5.0930542e-16 7.8620549e-16 2.5365873e-16) triclinic box = (0.015549058 0.015549058 0.015549058) to (5.6098875 5.6098875 5.6098875) with tilt (5.0930542e-16 7.8620549e-16 2.5365873e-16) triclinic box = (0.015549058 0.015549058 0.015549058) to (5.6098875 5.6098875 5.6098875) with tilt (5.0943243e-16 7.8620549e-16 2.5365873e-16) triclinic box = (0.015549058 0.015549058 0.015549058) to (5.6098875 5.6098875 5.6098875) with tilt (5.0943243e-16 7.8640156e-16 2.5365873e-16) triclinic box = (0.015549058 0.015549058 0.015549058) to (5.6098875 5.6098875 5.6098875) with tilt (5.0943243e-16 7.8640156e-16 2.5372198e-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) = 0.18286798 estimated absolute RMS force accuracy = 1.6554596e-05 estimated relative force accuracy = 1.1496531e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 59 2.3402391e-12 -13.544232 -16516.94 -16516.94 -16516.94 2.7523526e-10 -2.2801652e-09 1.1142866e-09 -13.544232 -16516.94 -16516.94 -16516.94 2.7523526e-10 -2.2801652e-09 1.1142866e-09 Loop time of 7.31e-07 on 1 procs for 0 steps with 18 atoms 136.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41484 ave 41484 max 41484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41484 Ave neighs/atom = 2304.6667 Ave special neighs/atom = 0.66666667 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 0.015552934748065117693 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015552934748065117693 5.6112860922519480766 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015552934748065117693 5.6112860922519480766 y final 0.015552934748065084733 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015552934748065117693 5.6112860922519480766 y final 0.015552934748065084733 5.6112860922519480766 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015552934748065117693 5.6112860922519480766 y final 0.015552934748065084733 5.6112860922519480766 z final 0.01555293474806548025 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015552934748065117693 5.6112860922519480766 y final 0.015552934748065084733 5.6112860922519480766 z final 0.01555293474806548025 5.6112860922519480766 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015552934748065117693 5.6112860922519480766 y final 0.015552934748065084733 5.6112860922519480766 z final 0.01555293474806548025 5.6112860922519480766 xy final 5.0955943922325633669e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015552934748065117693 5.6112860922519480766 y final 0.015552934748065084733 5.6112860922519480766 z final 0.01555293474806548025 5.6112860922519480766 xy final 5.0955943922325633669e-16 xz final 7.8659761697329516245e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015552934748065117693 5.6112860922519480766 y final 0.015552934748065084733 5.6112860922519480766 z final 0.01555293474806548025 5.6112860922519480766 xy final 5.0955943922325633669e-16 xz final 7.8659761697329516245e-16 yz final 2.5378524085783835772e-16 remap Changing box ... triclinic box = (0.015552935 0.015549058 0.015549058) to (5.6112861 5.6098875 5.6098875) with tilt (5.0943243e-16 7.8640156e-16 2.5372198e-16) triclinic box = (0.015552935 0.015552935 0.015549058) to (5.6112861 5.6112861 5.6098875) with tilt (5.0943243e-16 7.8640156e-16 2.5372198e-16) triclinic box = (0.015552935 0.015552935 0.015552935) to (5.6112861 5.6112861 5.6112861) with tilt (5.0943243e-16 7.8640156e-16 2.5372198e-16) triclinic box = (0.015552935 0.015552935 0.015552935) to (5.6112861 5.6112861 5.6112861) with tilt (5.0955944e-16 7.8640156e-16 2.5372198e-16) triclinic box = (0.015552935 0.015552935 0.015552935) to (5.6112861 5.6112861 5.6112861) with tilt (5.0955944e-16 7.8659762e-16 2.5372198e-16) triclinic box = (0.015552935 0.015552935 0.015552935) to (5.6112861 5.6112861 5.6112861) with tilt (5.0955944e-16 7.8659762e-16 2.5378524e-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) = 0.18286543 estimated absolute RMS force accuracy = 1.655309e-05 estimated relative force accuracy = 1.1495485e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 59 2.3269164e-12 -13.544161 -17492.879 -17492.879 -17492.879 7.3406342e-10 -2.2414546e-10 7.5256836e-09 -13.544161 -17492.879 -17492.879 -17492.879 7.3406342e-10 -2.2414546e-10 7.5256836e-09 Loop time of 7.62e-07 on 1 procs for 0 steps with 18 atoms 262.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.62e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41484 ave 41484 max 41484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41484 Ave neighs/atom = 2304.6667 Ave special neighs/atom = 0.66666667 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 0.015556811351940509972 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015556811351940509972 5.6126847178980732167 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015556811351940509972 5.6126847178980732167 y final 0.015556811351940475277 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015556811351940509972 5.6126847178980732167 y final 0.015556811351940475277 5.6126847178980732167 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015556811351940509972 5.6126847178980732167 y final 0.015556811351940475277 5.6126847178980732167 z final 0.015556811351940870794 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015556811351940509972 5.6126847178980732167 y final 0.015556811351940475277 5.6126847178980732167 z final 0.015556811351940870794 5.6126847178980732167 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015556811351940509972 5.6126847178980732167 y final 0.015556811351940475277 5.6126847178980732167 z final 0.015556811351940870794 5.6126847178980732167 xy final 5.0968644805656232641e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015556811351940509972 5.6126847178980732167 y final 0.015556811351940475277 5.6126847178980732167 z final 0.015556811351940870794 5.6126847178980732167 xy final 5.0968644805656232641e-16 xz final 7.8679367819387676677e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015556811351940509972 5.6126847178980732167 y final 0.015556811351940475277 5.6126847178980732167 z final 0.015556811351940870794 5.6126847178980732167 xy final 5.0968644805656232641e-16 xz final 7.8679367819387676677e-16 yz final 2.5384849739843104982e-16 remap Changing box ... triclinic box = (0.015556811 0.015552935 0.015552935) to (5.6126847 5.6112861 5.6112861) with tilt (5.0955944e-16 7.8659762e-16 2.5378524e-16) triclinic box = (0.015556811 0.015556811 0.015552935) to (5.6126847 5.6126847 5.6112861) with tilt (5.0955944e-16 7.8659762e-16 2.5378524e-16) triclinic box = (0.015556811 0.015556811 0.015556811) to (5.6126847 5.6126847 5.6126847) with tilt (5.0955944e-16 7.8659762e-16 2.5378524e-16) triclinic box = (0.015556811 0.015556811 0.015556811) to (5.6126847 5.6126847 5.6126847) with tilt (5.0968645e-16 7.8659762e-16 2.5378524e-16) triclinic box = (0.015556811 0.015556811 0.015556811) to (5.6126847 5.6126847 5.6126847) with tilt (5.0968645e-16 7.8679368e-16 2.5378524e-16) triclinic box = (0.015556811 0.015556811 0.015556811) to (5.6126847 5.6126847 5.6126847) with tilt (5.0968645e-16 7.8679368e-16 2.538485e-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) = 0.18286287 estimated absolute RMS force accuracy = 1.6551585e-05 estimated relative force accuracy = 1.149444e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 59 2.404521e-12 -13.544079 -18464.528 -18464.528 -18464.528 4.789775e-10 -3.8587507e-09 5.651474e-09 -13.544079 -18464.528 -18464.528 -18464.528 4.789775e-10 -3.8587507e-09 5.651474e-09 Loop time of 7.71e-07 on 1 procs for 0 steps with 18 atoms 259.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41484 ave 41484 max 41484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41484 Ave neighs/atom = 2304.6667 Ave special neighs/atom = 0.66666667 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 0.015560687955815900516 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015560687955815900516 5.6140833435441983568 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015560687955815900516 5.6140833435441983568 y final 0.015560687955815867556 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015560687955815900516 5.6140833435441983568 y final 0.015560687955815867556 5.6140833435441983568 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015560687955815900516 5.6140833435441983568 y final 0.015560687955815867556 5.6140833435441983568 z final 0.015560687955816263073 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015560687955815900516 5.6140833435441983568 y final 0.015560687955815867556 5.6140833435441983568 z final 0.015560687955816263073 5.6140833435441983568 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015560687955815900516 5.6140833435441983568 y final 0.015560687955815867556 5.6140833435441983568 z final 0.015560687955816263073 5.6140833435441983568 xy final 5.0981345688986821752e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015560687955815900516 5.6140833435441983568 y final 0.015560687955815867556 5.6140833435441983568 z final 0.015560687955816263073 5.6140833435441983568 xy final 5.0981345688986821752e-16 xz final 7.869897394144584697e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015560687955815900516 5.6140833435441983568 y final 0.015560687955815867556 5.6140833435441983568 z final 0.015560687955816263073 5.6140833435441983568 xy final 5.0981345688986821752e-16 xz final 7.869897394144584697e-16 yz final 2.5391175393902374193e-16 remap Changing box ... triclinic box = (0.015560688 0.015556811 0.015556811) to (5.6140833 5.6126847 5.6126847) with tilt (5.0968645e-16 7.8679368e-16 2.538485e-16) triclinic box = (0.015560688 0.015560688 0.015556811) to (5.6140833 5.6140833 5.6126847) with tilt (5.0968645e-16 7.8679368e-16 2.538485e-16) triclinic box = (0.015560688 0.015560688 0.015560688) to (5.6140833 5.6140833 5.6140833) with tilt (5.0968645e-16 7.8679368e-16 2.538485e-16) triclinic box = (0.015560688 0.015560688 0.015560688) to (5.6140833 5.6140833 5.6140833) with tilt (5.0981346e-16 7.8679368e-16 2.538485e-16) triclinic box = (0.015560688 0.015560688 0.015560688) to (5.6140833 5.6140833 5.6140833) with tilt (5.0981346e-16 7.8698974e-16 2.538485e-16) triclinic box = (0.015560688 0.015560688 0.015560688) to (5.6140833 5.6140833 5.6140833) with tilt (5.0981346e-16 7.8698974e-16 2.5391175e-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) = 0.18286031 estimated absolute RMS force accuracy = 1.6550082e-05 estimated relative force accuracy = 1.1493396e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 59 2.5298652e-12 -13.543981 -19432.939 -19432.939 -19432.939 1.5796078e-10 -2.7620572e-09 4.2730508e-09 -13.543981 -19432.939 -19432.939 -19432.939 1.5796078e-10 -2.7620572e-09 4.2730508e-09 Loop time of 7.52e-07 on 1 procs for 0 steps with 18 atoms 266.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41484 ave 41484 max 41484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41484 Ave neighs/atom = 2304.6667 Ave special neighs/atom = 0.66666667 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 0.015564564559691289325 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015564564559691289325 5.6154819691903226087 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015564564559691289325 5.6154819691903226087 y final 0.01556456455969125463 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015564564559691289325 5.6154819691903226087 y final 0.01556456455969125463 5.6154819691903226087 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015564564559691289325 5.6154819691903226087 y final 0.01556456455969125463 5.6154819691903226087 z final 0.015564564559691650147 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015564564559691289325 5.6154819691903226087 y final 0.01556456455969125463 5.6154819691903226087 z final 0.015564564559691650147 5.6154819691903226087 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015564564559691289325 5.6154819691903226087 y final 0.01556456455969125463 5.6154819691903226087 z final 0.015564564559691650147 5.6154819691903226087 xy final 5.0994046572317401002e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015564564559691289325 5.6154819691903226087 y final 0.01556456455969125463 5.6154819691903226087 z final 0.015564564559691650147 5.6154819691903226087 xy final 5.0994046572317401002e-16 xz final 7.8718580063503997541e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015564564559691289325 5.6154819691903226087 y final 0.01556456455969125463 5.6154819691903226087 z final 0.015564564559691650147 5.6154819691903226087 xy final 5.0994046572317401002e-16 xz final 7.8718580063503997541e-16 yz final 2.5397501047961638472e-16 remap Changing box ... triclinic box = (0.015564565 0.015560688 0.015560688) to (5.615482 5.6140833 5.6140833) with tilt (5.0981346e-16 7.8698974e-16 2.5391175e-16) triclinic box = (0.015564565 0.015564565 0.015560688) to (5.615482 5.615482 5.6140833) with tilt (5.0981346e-16 7.8698974e-16 2.5391175e-16) triclinic box = (0.015564565 0.015564565 0.015564565) to (5.615482 5.615482 5.615482) with tilt (5.0981346e-16 7.8698974e-16 2.5391175e-16) triclinic box = (0.015564565 0.015564565 0.015564565) to (5.615482 5.615482 5.615482) with tilt (5.0994047e-16 7.8698974e-16 2.5391175e-16) triclinic box = (0.015564565 0.015564565 0.015564565) to (5.615482 5.615482 5.615482) with tilt (5.0994047e-16 7.871858e-16 2.5391175e-16) triclinic box = (0.015564565 0.015564565 0.015564565) to (5.615482 5.615482 5.615482) with tilt (5.0994047e-16 7.871858e-16 2.5397501e-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) = 0.18285776 estimated absolute RMS force accuracy = 1.654858e-05 estimated relative force accuracy = 1.1492352e-06 KSpace vectors: actual max1d max3d = 15 2 62 kxmax kymax kzmax = 1 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 59 2.6763036e-12 -13.543905 -20400.195 -20400.195 -20400.195 2.8611382e-10 -4.0278807e-09 6.717882e-09 -13.543905 -20400.195 -20400.195 -20400.195 2.8611382e-10 -4.0278807e-09 6.717882e-09 Loop time of 7.31e-07 on 1 procs for 0 steps with 18 atoms 273.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41484 ave 41484 max 41484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41484 Ave neighs/atom = 2304.6667 Ave special neighs/atom = 0.66666667 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 0.015568441163566679869 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015568441163566679869 5.6168805948364477487 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015568441163566679869 5.6168805948364477487 y final 0.015568441163566646909 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015568441163566679869 5.6168805948364477487 y final 0.015568441163566646909 5.6168805948364477487 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015568441163566679869 5.6168805948364477487 y final 0.015568441163566646909 5.6168805948364477487 z final 0.015568441163567042426 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015568441163566679869 5.6168805948364477487 y final 0.015568441163566646909 5.6168805948364477487 z final 0.015568441163567042426 5.6168805948364477487 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015568441163566679869 5.6168805948364477487 y final 0.015568441163566646909 5.6168805948364477487 z final 0.015568441163567042426 5.6168805948364477487 xy final 5.1006747455647999974e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015568441163566679869 5.6168805948364477487 y final 0.015568441163566646909 5.6168805948364477487 z final 0.015568441163567042426 5.6168805948364477487 xy final 5.1006747455647999974e-16 xz final 7.8738186185562157973e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015568441163566679869 5.6168805948364477487 y final 0.015568441163566646909 5.6168805948364477487 z final 0.015568441163567042426 5.6168805948364477487 xy final 5.1006747455647999974e-16 xz final 7.8738186185562157973e-16 yz final 2.5403826702020912613e-16 remap Changing box ... triclinic box = (0.015568441 0.015564565 0.015564565) to (5.6168806 5.615482 5.615482) with tilt (5.0994047e-16 7.871858e-16 2.5397501e-16) triclinic box = (0.015568441 0.015568441 0.015564565) to (5.6168806 5.6168806 5.615482) with tilt (5.0994047e-16 7.871858e-16 2.5397501e-16) triclinic box = (0.015568441 0.015568441 0.015568441) to (5.6168806 5.6168806 5.6168806) with tilt (5.0994047e-16 7.871858e-16 2.5397501e-16) triclinic box = (0.015568441 0.015568441 0.015568441) to (5.6168806 5.6168806 5.6168806) with tilt (5.1006747e-16 7.871858e-16 2.5397501e-16) triclinic box = (0.015568441 0.015568441 0.015568441) to (5.6168806 5.6168806 5.6168806) with tilt (5.1006747e-16 7.8738186e-16 2.5397501e-16) triclinic box = (0.015568441 0.015568441 0.015568441) to (5.6168806 5.6168806 5.6168806) with tilt (5.1006747e-16 7.8738186e-16 2.5403827e-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) = 0.18285521 estimated absolute RMS force accuracy = 1.6547079e-05 estimated relative force accuracy = 1.149131e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 59 2.6987301e-12 -13.543798 -21347.317 -21347.317 -21347.317 2.1419243e-10 -4.4983588e-09 3.5126913e-09 -13.543798 -21347.317 -21347.317 -21347.317 2.1419243e-10 -4.4983588e-09 3.5126913e-09 Loop time of 7.01e-07 on 1 procs for 0 steps with 18 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41484 ave 41484 max 41484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41484 Ave neighs/atom = 2304.6667 Ave special neighs/atom = 0.66666667 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 0.015572317767442072148 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015572317767442072148 5.6182792204825720006 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015572317767442072148 5.6182792204825720006 y final 0.015572317767442037453 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015572317767442072148 5.6182792204825720006 y final 0.015572317767442037453 5.6182792204825720006 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015572317767442072148 5.6182792204825720006 y final 0.015572317767442037453 5.6182792204825720006 z final 0.01557231776744243297 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015572317767442072148 5.6182792204825720006 y final 0.015572317767442037453 5.6182792204825720006 z final 0.01557231776744243297 5.6182792204825720006 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015572317767442072148 5.6182792204825720006 y final 0.015572317767442037453 5.6182792204825720006 z final 0.01557231776744243297 5.6182792204825720006 xy final 5.1019448338978589085e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015572317767442072148 5.6182792204825720006 y final 0.015572317767442037453 5.6182792204825720006 z final 0.01557231776744243297 5.6182792204825720006 xy final 5.1019448338978589085e-16 xz final 7.8757792307620318405e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015572317767442072148 5.6182792204825720006 y final 0.015572317767442037453 5.6182792204825720006 z final 0.01557231776744243297 5.6182792204825720006 xy final 5.1019448338978589085e-16 xz final 7.8757792307620318405e-16 yz final 2.5410152356080181823e-16 remap Changing box ... triclinic box = (0.015572318 0.015568441 0.015568441) to (5.6182792 5.6168806 5.6168806) with tilt (5.1006747e-16 7.8738186e-16 2.5403827e-16) triclinic box = (0.015572318 0.015572318 0.015568441) to (5.6182792 5.6182792 5.6168806) with tilt (5.1006747e-16 7.8738186e-16 2.5403827e-16) triclinic box = (0.015572318 0.015572318 0.015572318) to (5.6182792 5.6182792 5.6182792) with tilt (5.1006747e-16 7.8738186e-16 2.5403827e-16) triclinic box = (0.015572318 0.015572318 0.015572318) to (5.6182792 5.6182792 5.6182792) with tilt (5.1019448e-16 7.8738186e-16 2.5403827e-16) triclinic box = (0.015572318 0.015572318 0.015572318) to (5.6182792 5.6182792 5.6182792) with tilt (5.1019448e-16 7.8757792e-16 2.5403827e-16) triclinic box = (0.015572318 0.015572318 0.015572318) to (5.6182792 5.6182792 5.6182792) with tilt (5.1019448e-16 7.8757792e-16 2.5410152e-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) = 0.18285265 estimated absolute RMS force accuracy = 1.6545579e-05 estimated relative force accuracy = 1.1490269e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 59 2.7187141e-12 -13.54369 -22305.948 -22305.948 -22305.948 5.2502115e-10 -2.1243443e-09 8.7110986e-09 -13.54369 -22305.948 -22305.948 -22305.948 5.2502115e-10 -2.1243443e-09 8.7110986e-09 Loop time of 7.42e-07 on 1 procs for 0 steps with 18 atoms 134.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41484 ave 41484 max 41484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41484 Ave neighs/atom = 2304.6667 Ave special neighs/atom = 0.66666667 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 0.015576194371317459222 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015576194371317459222 5.6196778461286962525 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015576194371317459222 5.6196778461286962525 y final 0.015576194371317426263 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015576194371317459222 5.6196778461286962525 y final 0.015576194371317426263 5.6196778461286962525 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015576194371317459222 5.6196778461286962525 y final 0.015576194371317426263 5.6196778461286962525 z final 0.01557619437131782178 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015576194371317459222 5.6196778461286962525 y final 0.015576194371317426263 5.6196778461286962525 z final 0.01557619437131782178 5.6196778461286962525 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015576194371317459222 5.6196778461286962525 y final 0.015576194371317426263 5.6196778461286962525 z final 0.01557619437131782178 5.6196778461286962525 xy final 5.1032149222309178196e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015576194371317459222 5.6196778461286962525 y final 0.015576194371317426263 5.6196778461286962525 z final 0.01557619437131782178 5.6196778461286962525 xy final 5.1032149222309178196e-16 xz final 7.8777398429678468976e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015576194371317459222 5.6196778461286962525 y final 0.015576194371317426263 5.6196778461286962525 z final 0.01557619437131782178 5.6196778461286962525 xy final 5.1032149222309178196e-16 xz final 7.8777398429678468976e-16 yz final 2.5416478010139446103e-16 remap Changing box ... triclinic box = (0.015576194 0.015572318 0.015572318) to (5.6196778 5.6182792 5.6182792) with tilt (5.1019448e-16 7.8757792e-16 2.5410152e-16) triclinic box = (0.015576194 0.015576194 0.015572318) to (5.6196778 5.6196778 5.6182792) with tilt (5.1019448e-16 7.8757792e-16 2.5410152e-16) triclinic box = (0.015576194 0.015576194 0.015576194) to (5.6196778 5.6196778 5.6196778) with tilt (5.1019448e-16 7.8757792e-16 2.5410152e-16) triclinic box = (0.015576194 0.015576194 0.015576194) to (5.6196778 5.6196778 5.6196778) with tilt (5.1032149e-16 7.8757792e-16 2.5410152e-16) triclinic box = (0.015576194 0.015576194 0.015576194) to (5.6196778 5.6196778 5.6196778) with tilt (5.1032149e-16 7.8777398e-16 2.5410152e-16) triclinic box = (0.015576194 0.015576194 0.015576194) to (5.6196778 5.6196778 5.6196778) with tilt (5.1032149e-16 7.8777398e-16 2.5416478e-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) = 0.1828501 estimated absolute RMS force accuracy = 1.6544081e-05 estimated relative force accuracy = 1.1489229e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 59 2.7956526e-12 -13.543587 -23263.201 -23263.201 -23263.201 4.2281067e-11 -3.8425888e-09 8.6472406e-09 -13.543587 -23263.201 -23263.201 -23263.201 4.2281067e-11 -3.8425888e-09 8.6472406e-09 Loop time of 6.51e-07 on 1 procs for 0 steps with 18 atoms 307.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41484 ave 41484 max 41484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41484 Ave neighs/atom = 2304.6667 Ave special neighs/atom = 0.66666667 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 0.015580070975192851501 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015580070975192851501 5.6210764717748213926 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015580070975192851501 5.6210764717748213926 y final 0.015580070975192816807 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015580070975192851501 5.6210764717748213926 y final 0.015580070975192816807 5.6210764717748213926 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015580070975192851501 5.6210764717748213926 y final 0.015580070975192816807 5.6210764717748213926 z final 0.015580070975193214058 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015580070975192851501 5.6210764717748213926 y final 0.015580070975192816807 5.6210764717748213926 z final 0.015580070975193214058 5.6210764717748213926 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015580070975192851501 5.6210764717748213926 y final 0.015580070975192816807 5.6210764717748213926 z final 0.015580070975193214058 5.6210764717748213926 xy final 5.1044850105639767307e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015580070975192851501 5.6210764717748213926 y final 0.015580070975192816807 5.6210764717748213926 z final 0.015580070975193214058 5.6210764717748213926 xy final 5.1044850105639767307e-16 xz final 7.8797004551736629408e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015580070975192851501 5.6210764717748213926 y final 0.015580070975192816807 5.6210764717748213926 z final 0.015580070975193214058 5.6210764717748213926 xy final 5.1044850105639767307e-16 xz final 7.8797004551736629408e-16 yz final 2.5422803664198715313e-16 remap Changing box ... triclinic box = (0.015580071 0.015576194 0.015576194) to (5.6210765 5.6196778 5.6196778) with tilt (5.1032149e-16 7.8777398e-16 2.5416478e-16) triclinic box = (0.015580071 0.015580071 0.015576194) to (5.6210765 5.6210765 5.6196778) with tilt (5.1032149e-16 7.8777398e-16 2.5416478e-16) triclinic box = (0.015580071 0.015580071 0.015580071) to (5.6210765 5.6210765 5.6210765) with tilt (5.1032149e-16 7.8777398e-16 2.5416478e-16) triclinic box = (0.015580071 0.015580071 0.015580071) to (5.6210765 5.6210765 5.6210765) with tilt (5.104485e-16 7.8777398e-16 2.5416478e-16) triclinic box = (0.015580071 0.015580071 0.015580071) to (5.6210765 5.6210765 5.6210765) with tilt (5.104485e-16 7.8797005e-16 2.5416478e-16) triclinic box = (0.015580071 0.015580071 0.015580071) to (5.6210765 5.6210765 5.6210765) with tilt (5.104485e-16 7.8797005e-16 2.5422804e-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) = 0.18284755 estimated absolute RMS force accuracy = 1.6542585e-05 estimated relative force accuracy = 1.1488189e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 59 2.8305136e-12 -13.543484 -24218.247 -24218.247 -24218.247 -2.4278396e-10 -4.746871e-09 2.5646206e-09 -13.543484 -24218.247 -24218.247 -24218.247 -2.4278396e-10 -4.746871e-09 2.5646206e-09 Loop time of 7.51e-07 on 1 procs for 0 steps with 18 atoms 133.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41484 ave 41484 max 41484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41484 Ave neighs/atom = 2304.6667 Ave special neighs/atom = 0.66666667 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 0.015583947579068238576 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015583947579068238576 5.6224750974209447563 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015583947579068238576 5.6224750974209447563 y final 0.015583947579068205616 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015583947579068238576 5.6224750974209447563 y final 0.015583947579068205616 5.6224750974209447563 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015583947579068238576 5.6224750974209447563 y final 0.015583947579068205616 5.6224750974209447563 z final 0.015583947579068601133 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015583947579068238576 5.6224750974209447563 y final 0.015583947579068205616 5.6224750974209447563 z final 0.015583947579068601133 5.6224750974209447563 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015583947579068238576 5.6224750974209447563 y final 0.015583947579068205616 5.6224750974209447563 z final 0.015583947579068601133 5.6224750974209447563 xy final 5.1057550988970356418e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015583947579068238576 5.6224750974209447563 y final 0.015583947579068205616 5.6224750974209447563 z final 0.015583947579068601133 5.6224750974209447563 xy final 5.1057550988970356418e-16 xz final 7.881661067379477998e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.015583947579068238576 5.6224750974209447563 y final 0.015583947579068205616 5.6224750974209447563 z final 0.015583947579068601133 5.6224750974209447563 xy final 5.1057550988970356418e-16 xz final 7.881661067379477998e-16 yz final 2.5429129318257979592e-16 remap Changing box ... triclinic box = (0.015583948 0.015580071 0.015580071) to (5.6224751 5.6210765 5.6210765) with tilt (5.104485e-16 7.8797005e-16 2.5422804e-16) triclinic box = (0.015583948 0.015583948 0.015580071) to (5.6224751 5.6224751 5.6210765) with tilt (5.104485e-16 7.8797005e-16 2.5422804e-16) triclinic box = (0.015583948 0.015583948 0.015583948) to (5.6224751 5.6224751 5.6224751) with tilt (5.104485e-16 7.8797005e-16 2.5422804e-16) triclinic box = (0.015583948 0.015583948 0.015583948) to (5.6224751 5.6224751 5.6224751) with tilt (5.1057551e-16 7.8797005e-16 2.5422804e-16) triclinic box = (0.015583948 0.015583948 0.015583948) to (5.6224751 5.6224751 5.6224751) with tilt (5.1057551e-16 7.8816611e-16 2.5422804e-16) triclinic box = (0.015583948 0.015583948 0.015583948) to (5.6224751 5.6224751 5.6224751) with tilt (5.1057551e-16 7.8816611e-16 2.5429129e-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) = 0.182845 estimated absolute RMS force accuracy = 1.6541089e-05 estimated relative force accuracy = 1.1487151e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 59 2.817635e-12 -13.54337 -25170.262 -25170.262 -25170.262 -2.0419025e-10 -8.5550458e-10 6.2666357e-09 -13.54337 -25170.262 -25170.262 -25170.262 -2.0419025e-10 -8.5550458e-10 6.2666357e-09 Loop time of 7.42e-07 on 1 procs for 0 steps with 18 atoms 134.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41484 ave 41484 max 41484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41484 Ave neighs/atom = 2304.6667 Ave special neighs/atom = 0.66666667 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 472.97772846261699442 found at scale 0.99875000000000002665 at step number -5 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0.015487032482183487117 $(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 0.015487032482183487117 5.5875094562678304655 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 0.015487032482183487117 5.5875094562678304655 y final 0.015487032482183455892 $(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 0.015487032482183487117 5.5875094562678304655 y final 0.015487032482183455892 5.5875094562678304655 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 0.015487032482183487117 5.5875094562678304655 y final 0.015487032482183455892 5.5875094562678304655 z final 0.01548703248218384794 $(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 0.015487032482183487117 5.5875094562678304655 y final 0.015487032482183455892 5.5875094562678304655 z final 0.01548703248218384794 5.5875094562678304655 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 0.015487032482183487117 5.5875094562678304655 y final 0.015487032482183455892 5.5875094562678304655 z final 0.01548703248218384794 5.5875094562678304655 xy final 5.0740028905705618781e-16 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0.015487032482183487117 5.5875094562678304655 y final 0.015487032482183455892 5.5875094562678304655 z final 0.01548703248218384794 5.5875094562678304655 xy final 5.0740028905705618781e-16 xz final 7.8326457622340838205e-16 yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0.015487032482183487117 5.5875094562678304655 y final 0.015487032482183455892 5.5875094562678304655 z final 0.01548703248218384794 5.5875094562678304655 xy final 5.0740028905705618781e-16 xz final 7.8326457622340838205e-16 yz final 2.5270987966776278922e-16 remap Changing box ... triclinic box = (0.015487032 0.015583948 0.015583948) to (5.5875095 5.6224751 5.6224751) with tilt (5.1057551e-16 7.8816611e-16 2.5429129e-16) triclinic box = (0.015487032 0.015487032 0.015583948) to (5.5875095 5.5875095 5.6224751) with tilt (5.1057551e-16 7.8816611e-16 2.5429129e-16) triclinic box = (0.015487032 0.015487032 0.015487032) to (5.5875095 5.5875095 5.5875095) with tilt (5.1057551e-16 7.8816611e-16 2.5429129e-16) triclinic box = (0.015487032 0.015487032 0.015487032) to (5.5875095 5.5875095 5.5875095) with tilt (5.0740029e-16 7.8816611e-16 2.5429129e-16) triclinic box = (0.015487032 0.015487032 0.015487032) to (5.5875095 5.5875095 5.5875095) with tilt (5.0740029e-16 7.8326458e-16 2.5429129e-16) triclinic box = (0.015487032 0.015487032 0.015487032) to (5.5875095 5.5875095 5.5875095) with tilt (5.0740029e-16 7.8326458e-16 2.5270988e-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) = 0.18290896 estimated absolute RMS force accuracy = 1.6578882e-05 estimated relative force accuracy = 1.1513396e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 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) = 11.82 | 11.82 | 11.82 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 59 0 -13.544838 -472.97773 -472.97773 -472.97773 -8.5232979e-10 -5.7141764e-09 7.0073235e-09 -13.544838 -472.97773 -472.97773 -472.97773 -8.5232979e-10 -5.7141764e-09 7.0073235e-09 62 0 -13.544843 0.084781757 0.084781751 0.084781755 5.5067835e-10 -1.9846092e-09 3.2341408e-09 -13.544843 0.084781757 0.084781751 0.084781755 5.5067835e-10 -1.9846092e-09 3.2341408e-09 Loop time of 0.0125431 on 1 procs for 3 steps with 18 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5448382219598 -13.5448429894039 -13.5448429894039 Force two-norm initial, final = 0.088456454 1.5852255e-05 Force max component initial, final = 0.051070358 9.1523037e-06 Final line search alpha, max atom move = 0.5 4.5761518e-06 Iterations, force evaluations = 3 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010721 | 0.010721 | 0.010721 | 0.0 | 85.48 Bond | 2.223e-06 | 2.223e-06 | 2.223e-06 | 0.0 | 0.02 Kspace | 3.3213e-05 | 3.3213e-05 | 3.3213e-05 | 0.0 | 0.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00080533 | 0.00080533 | 0.00080533 | 0.0 | 6.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.066e-06 | 2.066e-06 | 2.066e-06 | 0.0 | 0.02 Other | | 0.0009789 | | | 7.80 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41868 ave 41868 max 41868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41868 Ave neighs/atom = 2326 Ave special neighs/atom = 0.66666667 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) = 0.18291014 estimated absolute RMS force accuracy = 1.6579587e-05 estimated relative force accuracy = 1.1513886e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 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) = 10.69 | 10.69 | 10.69 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 62 2.7765568e-12 -13.544843 0.085719463 0.085719459 0.085719476 -4.5498401e-10 2.3754399e-10 6.9832762e-09 -13.544843 0.085719463 0.085719459 0.085719476 -4.5498401e-10 2.3754399e-10 6.9832762e-09 63 6.1319838e-12 -13.544843 0.085719463 0.085719459 0.085719476 -4.1849915e-10 9.7808522e-11 6.7335559e-09 -13.544843 0.085719463 0.085719459 0.085719476 -4.1849915e-10 9.7808522e-11 6.7335559e-09 Loop time of 0.00495886 on 1 procs for 1 steps with 18 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.5448429910675 -13.5448429910675 -13.5448429910675 Force two-norm initial, final = 3.5243747e-12 1.3111002e-11 Force max component initial, final = 2.7765568e-12 6.1319838e-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 | 0.0045622 | 0.0045622 | 0.0045622 | 0.0 | 92.00 Bond | 1.073e-06 | 1.073e-06 | 1.073e-06 | 0.0 | 0.02 Kspace | 1.4608e-05 | 1.4608e-05 | 1.4608e-05 | 0.0 | 0.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033558 | 0.00033558 | 0.00033558 | 0.0 | 6.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.541e-05 | | | 0.92 Nlocal: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11646 ave 11646 max 11646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41868 ave 41868 max 41868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41868 Ave neighs/atom = 2326 Ave special neighs/atom = 0.66666667 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 = (5.57137969014218, 0.0, 0.0) Angstrom print "Relaxed b = (${xy_A}, ${dely_A}, 0.0) Angstrom" Relaxed b = (5.35575276951177e-16, 5.57137969014215, 0.0) Angstrom print "Relaxed c = (${xz_A}, ${yz_A}, ${delz_A}) Angstrom" Relaxed c = (-9.43911696467103e-15, 1.44240462630081e-14, 5.57137969014221) Angstrom print "Energy per atom = ${E_eV} eV/atom" Energy per atom = -13.5448429910675 eV/atom print "======================================" ====================================== print "${delx_A}" file ${resultsfile} print "${delx_A}" file output/lammps_results0.txt 5.57137969014218 print "${dely_A}" append ${resultsfile} print "${dely_A}" append output/lammps_results0.txt 5.57137969014215 print "${delz_A}" append ${resultsfile} print "${delz_A}" append output/lammps_results0.txt 5.57137969014221 print "${xy_A}" append ${resultsfile} print "${xy_A}" append output/lammps_results0.txt 5.35575276951177e-16 print "${xz_A}" append ${resultsfile} print "${xz_A}" append output/lammps_results0.txt -9.43911696467103e-15 print "${yz_A}" append ${resultsfile} print "${yz_A}" append output/lammps_results0.txt 1.44240462630081e-14 print "${E_eV}" append ${resultsfile} print "${E_eV}" append output/lammps_results0.txt -13.5448429910675 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) = 0.18291014 estimated absolute RMS force accuracy = 1.6579587e-05 estimated relative force accuracy = 1.1513886e-06 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule WARNING: Not all mixed pair coeffs generated from mixing. Use write_data with 'pair ij' option to store all pair coeffs. (src/write_data.cpp:326) Total wall time: 0:00:00