# Initialize model boundary p p p kim init ${model} metal unit_conversion_mode kim init Sim_LAMMPS_CoreShell_MitchellFincham_1993_NaCl__SM_672022050407_000 metal unit_conversion_mode #=== KIM is looking for 'Portable Models' in these directories === # 1: . # 2: /mmfs1/scratch/bwaters2/bwaters/job-2eba43f1-0ac3-482b-8e65-518b078bd7eb-007-05f2182a-5a91-4733-a9bd-2a67c47d4918/TE_887131284947_000-and-SM_672022050407_000-1709929945/staged_job_files/repository/mo # 3: /home/bwaters2/.kim-api/2.3.0+GNU.GNU.GNU.2024-03-08-19-40-46/portable-models-dir # 4: /usr/local/lib/kim-api/portable-models #=== KIM is looking for 'Simulator Models' in these directories === # 1: . # 2: /mmfs1/scratch/bwaters2/bwaters/job-2eba43f1-0ac3-482b-8e65-518b078bd7eb-007-05f2182a-5a91-4733-a9bd-2a67c47d4918/TE_887131284947_000-and-SM_672022050407_000-1709929945/staged_job_files/repository/sm # 3: /home/bwaters2/.kim-api/2.3.0+GNU.GNU.GNU.2024-03-08-19-40-46/simulator-models-dir # 4: /usr/local/lib/kim-api/simulator-models #=== BEGIN kim init ========================================== # Using KIM Simulator Model : Sim_LAMMPS_CoreShell_MitchellFincham_1993_NaCl__SM_672022050407_000 # For Simulator : LAMMPS 28 Mar 2023 - Update 1 # Running on : LAMMPS 2 Aug 2023 # # Conversion factors from metal to metal: variable _u_mass internal 1.000000000000e+00 variable _u_distance internal 1.000000000000e+00 variable _u_time internal 1.000000000000e+00 variable _u_energy internal 1.000000000000e+00 variable _u_velocity internal 1.000000000000e+00 variable _u_force internal 1.000000000000e+00 variable _u_torque internal 1.000000000000e+00 variable _u_temperature internal 1.000000000000e+00 variable _u_pressure internal 1.000000000000e+00 variable _u_viscosity internal 1.000000000000e+00 variable _u_charge internal 1.000000000000e+00 variable _u_dipole internal 1.000000000000e+00 variable _u_efield internal 1.000000000000e+00 variable _u_density internal 1.000000000000e+00 # units metal neighbor 2.0 bin # Angstroms timestep 1.0e-3 # picoseconds atom_style full neigh_modify one 4000 #=== END kim init ============================================ # Read and set up geometry, topology and model print "==============================================================" ============================================================== print "Input datafile = ${datafile}" Input datafile = input0.dat print "==============================================================" ============================================================== read_data ${datafile} read_data input0.dat Reading data file ... orthogonal box = (0 0 0) to (3.49 3.49 3.49) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading bond labelmap ... reading atoms ... 4 atoms scanning bonds ... 1 = max bonds/atom reading bonds ... 2 bonds Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 1 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.000 seconds read_data CPU = 0.004 seconds change_box all triclinic Changing box ... triclinic box = (0 0 0) to (3.49 3.49 3.49) with tilt (0 0 0) kim interactions fixed_types #=== BEGIN kim interactions ================================== variable kim_update equal 0 variable kim_periodic equal 1 comm_modify vel yes bond_style harmonic if "${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-XXXXXXs2p6wt/cs.lammps pair_coeff * * 0.0 1.0 0.0 0.0 0.0 if """ $(is_typelabel(atom,NaC)) """ then """ mass NaC 20.690784 """ """ set type NaC charge 1.5056 """ mass NaC 20.690784 set type NaC charge 1.5056 Setting atom values ... 1 settings made for charge if """ $(is_typelabel(atom,ClC)) """ then """ mass ClC 31.90500 """ """ set type ClC charge 1.5005 """ mass ClC 31.90500 set type ClC charge 1.5005 Setting atom values ... 1 settings made for charge if """ $(is_typelabel(atom,NaS)) """ then """ mass NaS 2.298976 """ """ set type NaS charge -0.5056 """ """ pair_coeff NaS NaS 487.0 0.23768 0.0 1.05 0.5 """ mass NaS 2.298976 set type NaS charge -0.5056 Setting atom values ... 1 settings made for charge pair_coeff NaS NaS 487.0 0.23768 0.0 1.05 0.5 if """ $(is_typelabel(atom,ClS)) """ then """ mass ClS 3.54500 """ """ set type ClS charge -2.5005 """ """ pair_coeff ClS ClS 405774.0 0.23768 0.0 72.4 145.4 """ mass ClS 3.54500 set type ClS charge -2.5005 Setting atom values ... 1 settings made for charge pair_coeff ClS ClS 405774.0 0.23768 0.0 72.4 145.4 if """ $(is_typelabel(atom,NaS)) && $(is_typelabel(atom,ClS)) """ then """ pair_coeff NaS ClS 145134.0 0.23768 0.0 6.99 8.7 """ pair_coeff NaS ClS 145134.0 0.23768 0.0 6.99 8.7 if """ $(is_typelabel(bond,NaC-NaS)) """ then """ bond_coeff NaC-NaS 63.014 0.0 """ bond_coeff NaC-NaS 63.014 0.0 if """ $(is_typelabel(bond,NaS-NaC)) """ then """ bond_coeff NaS-NaC 63.014 0.0 """ if """ $(is_typelabel(bond,ClC-ClS)) """ then """ bond_coeff ClC-ClS 25.724 0.0 """ bond_coeff ClC-ClS 25.724 0.0 if """ $(is_typelabel(bond,ClS-ClC)) """ then """ bond_coeff ClS-ClC 25.724 0.0 """ #=== END kim interactions ==================================== timestep $(0.00025*v__u_time) timestep 0.0002500000000000000052 # Set up variables that are in metal units regardless of model's native units variable fmax_eVperA equal fmax/${_u_force} variable fmax_eVperA equal fmax/1 variable delx_A equal (xhi-xlo)/${_u_distance} variable delx_A equal (xhi-xlo)/1 variable dely_A equal (yhi-ylo)/${_u_distance} variable dely_A equal (yhi-ylo)/1 variable delz_A equal (zhi-zlo)/${_u_distance} variable delz_A equal (zhi-zlo)/1 variable xy_A equal xy/${_u_distance} variable xy_A equal xy/1 variable xz_A equal xz/${_u_distance} variable xz_A equal xz/1 variable yz_A equal yz/${_u_distance} variable yz_A equal yz/1 variable E_eV equal pe/${_u_energy} # Note that we will use thermo_modify norm yes later, so this is automatically per atom variable E_eV equal pe/1 variable pxx_bar equal pxx/${_u_pressure} variable pxx_bar equal pxx/1 variable pyy_bar equal pyy/${_u_pressure} variable pyy_bar equal pyy/1 variable pzz_bar equal pzz/${_u_pressure} variable pzz_bar equal pzz/1 variable pxy_bar equal pxy/${_u_pressure} variable pxy_bar equal pxy/1 variable pyz_bar equal pyz/${_u_pressure} variable pyz_bar equal pyz/1 variable pxz_bar equal pxz/${_u_pressure} variable pxz_bar equal pxz/1 thermo 1000 thermo_style custom step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar pe pxx pyy pzz pxy pxz pyz thermo_modify norm yes # Do a sequence of minimizations alternating between box minimization and # minimization of internal atom positions variable num loop 1 100 label minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 1 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string 0 variable xhi_orig string $(xhi) variable xhi_orig string 3.4900000000000002132 variable ylo_orig string $(ylo) variable ylo_orig string 0 variable yhi_orig string $(yhi) variable yhi_orig string 3.4900000000000002132 variable zlo_orig string $(zlo) variable zlo_orig string 0 variable zhi_orig string $(zhi) variable zhi_orig string 3.4900000000000002132 variable xy_orig string $(xy) variable xy_orig string 0 variable xz_orig string $(xz) variable xz_orig string 0 variable yz_orig string $(yz) variable yz_orig string 0 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4725500000000000256 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4725500000000000256 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4725500000000000256 y final 0 3.4725500000000000256 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4725500000000000256 y final 0 3.4725500000000000256 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4725500000000000256 y final 0 3.4725500000000000256 z final 0 3.4725500000000000256 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4725500000000000256 y final 0 3.4725500000000000256 z final 0 3.4725500000000000256 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4725500000000000256 y final 0 3.4725500000000000256 z final 0 3.4725500000000000256 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4725500000000000256 y final 0 3.4725500000000000256 z final 0 3.4725500000000000256 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.47255 3.49 3.49) with tilt (0 0 0) triclinic box = (0 0 0) to (3.47255 3.47255 3.49) with tilt (0 0 0) triclinic box = (0 0 0) to (3.47255 3.47255 3.47255) with tilt (0 0 0) triclinic box = (0 0 0) to (3.47255 3.47255 3.47255) with tilt (0 0 0) triclinic box = (0 0 0) to (3.47255 3.47255 3.47255) with tilt (0 0 0) triclinic box = (0 0 0) to (3.47255 3.47255 3.47255) 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_672022050407_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) = 0.17923873 estimated absolute RMS force accuracy = 1.5187529e-05 estimated relative force accuracy = 1.0547155e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 22 ghost atom cutoff = 22 binsize = 11, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair born/coul/long/cs, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/tri bin: standard Per MPI rank memory allocation (min/avg/max) = 9.139 | 9.139 | 9.139 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0206059e-14 -1.0990354 578776.24 578776.24 578776.24 -1.3347781e-10 2.6233576e-09 2.5102445e-09 -1.0990354 578776.24 578776.24 578776.24 -1.3347781e-10 2.6233576e-09 2.5102445e-09 Loop time of 1.393e-06 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.393e-06 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9878 ave 9878 max 9878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 2108.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 578776.23871146177407 variable argminscale string $(v_currscale) variable argminscale string 0.99499999999999999556 variable argminstep string $(v_stepnum) variable argminstep string -20 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4734225000000003014 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4734225000000003014 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4734225000000003014 y final 0 3.4734225000000003014 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4734225000000003014 y final 0 3.4734225000000003014 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4734225000000003014 y final 0 3.4734225000000003014 z final 0 3.4734225000000003014 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4734225000000003014 y final 0 3.4734225000000003014 z final 0 3.4734225000000003014 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4734225000000003014 y final 0 3.4734225000000003014 z final 0 3.4734225000000003014 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4734225000000003014 y final 0 3.4734225000000003014 z final 0 3.4734225000000003014 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.4734225 3.47255 3.47255) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4734225 3.4734225 3.47255) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4734225 3.4734225 3.4734225) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4734225 3.4734225 3.4734225) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4734225 3.4734225 3.4734225) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4734225 3.4734225 3.4734225) 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) = 0.1792361 estimated absolute RMS force accuracy = 1.5186951e-05 estimated relative force accuracy = 1.0546754e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.139 | 9.139 | 9.139 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.0214052e-14 -1.1018798 576285.36 576285.36 576285.36 -2.1924281e-11 1.1220668e-09 1.198528e-09 -1.1018798 576285.36 576285.36 576285.36 -2.1924281e-11 1.1220668e-09 1.198528e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 4 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9878 ave 9878 max 9878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 2108.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 576285.36163735296577 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 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4742950000000005772 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4742950000000005772 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4742950000000005772 y final 0 3.4742950000000005772 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4742950000000005772 y final 0 3.4742950000000005772 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4742950000000005772 y final 0 3.4742950000000005772 z final 0 3.4742950000000005772 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4742950000000005772 y final 0 3.4742950000000005772 z final 0 3.4742950000000005772 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4742950000000005772 y final 0 3.4742950000000005772 z final 0 3.4742950000000005772 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4742950000000005772 y final 0 3.4742950000000005772 z final 0 3.4742950000000005772 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.474295 3.4734225 3.4734225) with tilt (0 0 0) triclinic box = (0 0 0) to (3.474295 3.474295 3.4734225) with tilt (0 0 0) triclinic box = (0 0 0) to (3.474295 3.474295 3.474295) with tilt (0 0 0) triclinic box = (0 0 0) to (3.474295 3.474295 3.474295) with tilt (0 0 0) triclinic box = (0 0 0) to (3.474295 3.474295 3.474295) with tilt (0 0 0) triclinic box = (0 0 0) to (3.474295 3.474295 3.474295) 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) = 0.17923347 estimated absolute RMS force accuracy = 1.5186373e-05 estimated relative force accuracy = 1.0546353e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.139 | 9.139 | 9.139 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.5313085e-14 -1.1047114 573804.86 573804.86 573804.86 2.3243461e-10 2.1515304e-09 2.2597903e-09 -1.1047114 573804.86 573804.86 573804.86 2.3243461e-10 2.1515304e-09 2.2597903e-09 Loop time of 4.8e-07 on 1 procs for 0 steps with 4 atoms 208.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.8e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9878 ave 9878 max 9878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 2108.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 573804.85632273356896 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 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.475167500000000409 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.475167500000000409 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.475167500000000409 y final 0 3.475167500000000409 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.475167500000000409 y final 0 3.475167500000000409 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.475167500000000409 y final 0 3.475167500000000409 z final 0 3.475167500000000409 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.475167500000000409 y final 0 3.475167500000000409 z final 0 3.475167500000000409 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.475167500000000409 y final 0 3.475167500000000409 z final 0 3.475167500000000409 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.475167500000000409 y final 0 3.475167500000000409 z final 0 3.475167500000000409 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.4751675 3.474295 3.474295) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4751675 3.4751675 3.474295) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4751675 3.4751675 3.4751675) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4751675 3.4751675 3.4751675) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4751675 3.4751675 3.4751675) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4751675 3.4751675 3.4751675) 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) = 0.17923085 estimated absolute RMS force accuracy = 1.5185796e-05 estimated relative force accuracy = 1.0545952e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.139 | 9.139 | 9.139 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0872193e-14 -1.1075392 571333.21 571333.21 571333.21 -1.1390049e-10 1.2929662e-09 1.1538425e-09 -1.1075392 571333.21 571333.21 571333.21 -1.1390049e-10 1.2929662e-09 1.1538425e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9878 ave 9878 max 9878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 2108.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 571333.20598433457781 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 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4760400000000002407 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4760400000000002407 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4760400000000002407 y final 0 3.4760400000000002407 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4760400000000002407 y final 0 3.4760400000000002407 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4760400000000002407 y final 0 3.4760400000000002407 z final 0 3.4760400000000002407 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4760400000000002407 y final 0 3.4760400000000002407 z final 0 3.4760400000000002407 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4760400000000002407 y final 0 3.4760400000000002407 z final 0 3.4760400000000002407 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4760400000000002407 y final 0 3.4760400000000002407 z final 0 3.4760400000000002407 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.47604 3.4751675 3.4751675) with tilt (0 0 0) triclinic box = (0 0 0) to (3.47604 3.47604 3.4751675) with tilt (0 0 0) triclinic box = (0 0 0) to (3.47604 3.47604 3.47604) with tilt (0 0 0) triclinic box = (0 0 0) to (3.47604 3.47604 3.47604) with tilt (0 0 0) triclinic box = (0 0 0) to (3.47604 3.47604 3.47604) with tilt (0 0 0) triclinic box = (0 0 0) to (3.47604 3.47604 3.47604) 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) = 0.17922822 estimated absolute RMS force accuracy = 1.518522e-05 estimated relative force accuracy = 1.0545551e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.139 | 9.139 | 9.139 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.6589841e-14 -1.1103512 568871.43 568871.43 568871.43 -2.61547e-10 2.0037659e-09 1.9084149e-09 -1.1103512 568871.43 568871.43 568871.43 -2.61547e-10 2.0037659e-09 1.9084149e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 4 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9878 ave 9878 max 9878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 2108.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 568871.42886736500077 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 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4769125000000000725 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4769125000000000725 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4769125000000000725 y final 0 3.4769125000000000725 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4769125000000000725 y final 0 3.4769125000000000725 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4769125000000000725 y final 0 3.4769125000000000725 z final 0 3.4769125000000000725 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4769125000000000725 y final 0 3.4769125000000000725 z final 0 3.4769125000000000725 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4769125000000000725 y final 0 3.4769125000000000725 z final 0 3.4769125000000000725 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4769125000000000725 y final 0 3.4769125000000000725 z final 0 3.4769125000000000725 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.4769125 3.47604 3.47604) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4769125 3.4769125 3.47604) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4769125 3.4769125 3.4769125) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4769125 3.4769125 3.4769125) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4769125 3.4769125 3.4769125) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4769125 3.4769125 3.4769125) 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) = 0.17922559 estimated absolute RMS force accuracy = 1.5184644e-05 estimated relative force accuracy = 1.0545151e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.139 | 9.139 | 9.139 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.4868996e-14 -1.1131513 566419.77 566419.77 566419.77 1.5868965e-10 2.2791792e-10 3.6476431e-10 -1.1131513 566419.77 566419.77 566419.77 1.5868965e-10 2.2791792e-10 3.6476431e-10 Loop time of 4.01e-07 on 1 procs for 0 steps with 4 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9878 ave 9878 max 9878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 2108.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 566419.77249176788609 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 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4777850000000003483 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4777850000000003483 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4777850000000003483 y final 0 3.4777850000000003483 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4777850000000003483 y final 0 3.4777850000000003483 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4777850000000003483 y final 0 3.4777850000000003483 z final 0 3.4777850000000003483 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4777850000000003483 y final 0 3.4777850000000003483 z final 0 3.4777850000000003483 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4777850000000003483 y final 0 3.4777850000000003483 z final 0 3.4777850000000003483 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4777850000000003483 y final 0 3.4777850000000003483 z final 0 3.4777850000000003483 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.477785 3.4769125 3.4769125) with tilt (0 0 0) triclinic box = (0 0 0) to (3.477785 3.477785 3.4769125) with tilt (0 0 0) triclinic box = (0 0 0) to (3.477785 3.477785 3.477785) with tilt (0 0 0) triclinic box = (0 0 0) to (3.477785 3.477785 3.477785) with tilt (0 0 0) triclinic box = (0 0 0) to (3.477785 3.477785 3.477785) with tilt (0 0 0) triclinic box = (0 0 0) to (3.477785 3.477785 3.477785) 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) = 0.17922297 estimated absolute RMS force accuracy = 1.5184068e-05 estimated relative force accuracy = 1.0544752e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.139 | 9.139 | 9.139 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.9428903e-14 -1.1159445 563977.51 563977.51 563977.51 -3.1423391e-10 -1.5226367e-09 -1.4401873e-09 -1.1159445 563977.51 563977.51 563977.51 -3.1423391e-10 -1.5226367e-09 -1.4401873e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9878 ave 9878 max 9878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8434 Ave neighs/atom = 2108.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 563977.51185511320364 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 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4786575000000001801 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4786575000000001801 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4786575000000001801 y final 0 3.4786575000000001801 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4786575000000001801 y final 0 3.4786575000000001801 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4786575000000001801 y final 0 3.4786575000000001801 z final 0 3.4786575000000001801 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4786575000000001801 y final 0 3.4786575000000001801 z final 0 3.4786575000000001801 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4786575000000001801 y final 0 3.4786575000000001801 z final 0 3.4786575000000001801 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4786575000000001801 y final 0 3.4786575000000001801 z final 0 3.4786575000000001801 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.4786575 3.477785 3.477785) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4786575 3.4786575 3.477785) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4786575 3.4786575 3.4786575) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4786575 3.4786575 3.4786575) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4786575 3.4786575 3.4786575) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4786575 3.4786575 3.4786575) 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) = 0.17922035 estimated absolute RMS force accuracy = 1.5183493e-05 estimated relative force accuracy = 1.0544353e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.139 | 9.139 | 9.139 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.120526e-14 -1.1187256 561544.63 561544.63 561544.63 1.9806674e-10 -4.3130642e-10 -3.7862642e-10 -1.1187256 561544.63 561544.63 561544.63 1.9806674e-10 -4.3130642e-10 -3.7862642e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 4 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9878 ave 9878 max 9878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8338 ave 8338 max 8338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8338 Ave neighs/atom = 2084.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 561544.63070023385808 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 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4795300000000000118 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4795300000000000118 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4795300000000000118 y final 0 3.4795300000000000118 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4795300000000000118 y final 0 3.4795300000000000118 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4795300000000000118 y final 0 3.4795300000000000118 z final 0 3.4795300000000000118 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4795300000000000118 y final 0 3.4795300000000000118 z final 0 3.4795300000000000118 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4795300000000000118 y final 0 3.4795300000000000118 z final 0 3.4795300000000000118 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4795300000000000118 y final 0 3.4795300000000000118 z final 0 3.4795300000000000118 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.47953 3.4786575 3.4786575) with tilt (0 0 0) triclinic box = (0 0 0) to (3.47953 3.47953 3.4786575) with tilt (0 0 0) triclinic box = (0 0 0) to (3.47953 3.47953 3.47953) with tilt (0 0 0) triclinic box = (0 0 0) to (3.47953 3.47953 3.47953) with tilt (0 0 0) triclinic box = (0 0 0) to (3.47953 3.47953 3.47953) with tilt (0 0 0) triclinic box = (0 0 0) to (3.47953 3.47953 3.47953) 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) = 0.17921772 estimated absolute RMS force accuracy = 1.5182919e-05 estimated relative force accuracy = 1.0543954e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.139 | 9.139 | 9.139 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0872193e-14 -1.1214957 559121.34 559121.34 559121.34 1.4970997e-10 3.1500346e-10 6.7741873e-11 -1.1214957 559121.34 559121.34 559121.34 1.4970997e-10 3.1500346e-10 6.7741873e-11 Loop time of 3.9e-07 on 1 procs for 0 steps with 4 atoms 256.4% 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 | | 3.9e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9878 ave 9878 max 9878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8338 ave 8338 max 8338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8338 Ave neighs/atom = 2084.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 559121.33828586549498 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 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4804025000000002876 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4804025000000002876 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4804025000000002876 y final 0 3.4804025000000002876 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4804025000000002876 y final 0 3.4804025000000002876 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4804025000000002876 y final 0 3.4804025000000002876 z final 0 3.4804025000000002876 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4804025000000002876 y final 0 3.4804025000000002876 z final 0 3.4804025000000002876 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4804025000000002876 y final 0 3.4804025000000002876 z final 0 3.4804025000000002876 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4804025000000002876 y final 0 3.4804025000000002876 z final 0 3.4804025000000002876 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.4804025 3.47953 3.47953) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4804025 3.4804025 3.47953) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4804025 3.4804025 3.4804025) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4804025 3.4804025 3.4804025) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4804025 3.4804025 3.4804025) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4804025 3.4804025 3.4804025) 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) = 0.1792151 estimated absolute RMS force accuracy = 1.5182345e-05 estimated relative force accuracy = 1.0543555e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.139 | 9.139 | 9.139 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.2815083e-14 -1.1242516 556708.17 556708.17 556708.17 5.650052e-11 5.8892421e-11 1.5475298e-10 -1.1242516 556708.17 556708.17 556708.17 5.650052e-11 5.8892421e-11 1.5475298e-10 Loop time of 3.91e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.91e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9878 ave 9878 max 9878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8338 ave 8338 max 8338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8338 Ave neighs/atom = 2084.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 556708.1664215879282 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 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4812750000000005635 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4812750000000005635 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4812750000000005635 y final 0 3.4812750000000005635 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4812750000000005635 y final 0 3.4812750000000005635 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4812750000000005635 y final 0 3.4812750000000005635 z final 0 3.4812750000000005635 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4812750000000005635 y final 0 3.4812750000000005635 z final 0 3.4812750000000005635 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4812750000000005635 y final 0 3.4812750000000005635 z final 0 3.4812750000000005635 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4812750000000005635 y final 0 3.4812750000000005635 z final 0 3.4812750000000005635 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.481275 3.4804025 3.4804025) with tilt (0 0 0) triclinic box = (0 0 0) to (3.481275 3.481275 3.4804025) with tilt (0 0 0) triclinic box = (0 0 0) to (3.481275 3.481275 3.481275) with tilt (0 0 0) triclinic box = (0 0 0) to (3.481275 3.481275 3.481275) with tilt (0 0 0) triclinic box = (0 0 0) to (3.481275 3.481275 3.481275) with tilt (0 0 0) triclinic box = (0 0 0) to (3.481275 3.481275 3.481275) 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) = 0.17921248 estimated absolute RMS force accuracy = 1.5181772e-05 estimated relative force accuracy = 1.0543157e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.139 | 9.139 | 9.139 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.7763568e-14 -1.1270026 554303.86 554303.86 554303.86 -3.0250048e-10 -1.1256497e-09 -1.2682464e-09 -1.1270026 554303.86 554303.86 554303.86 -3.0250048e-10 -1.1256497e-09 -1.2682464e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9878 ave 9878 max 9878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8338 ave 8338 max 8338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8338 Ave neighs/atom = 2084.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 554303.86263586522546 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 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4821475000000003952 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4821475000000003952 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4821475000000003952 y final 0 3.4821475000000003952 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4821475000000003952 y final 0 3.4821475000000003952 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4821475000000003952 y final 0 3.4821475000000003952 z final 0 3.4821475000000003952 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4821475000000003952 y final 0 3.4821475000000003952 z final 0 3.4821475000000003952 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4821475000000003952 y final 0 3.4821475000000003952 z final 0 3.4821475000000003952 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4821475000000003952 y final 0 3.4821475000000003952 z final 0 3.4821475000000003952 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.4821475 3.481275 3.481275) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4821475 3.4821475 3.481275) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4821475 3.4821475 3.4821475) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4821475 3.4821475 3.4821475) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4821475 3.4821475 3.4821475) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4821475 3.4821475 3.4821475) 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) = 0.17920985 estimated absolute RMS force accuracy = 1.51812e-05 estimated relative force accuracy = 1.054276e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.139 | 9.139 | 9.139 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.8651747e-14 -1.1297418 551905.56 551905.56 551905.56 -3.176025e-10 -3.2210769e-10 -4.0575754e-10 -1.1297418 551905.56 551905.56 551905.56 -3.176025e-10 -3.2210769e-10 -4.0575754e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 4 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9878 ave 9878 max 9878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8338 ave 8338 max 8338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8338 Ave neighs/atom = 2084.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 551905.56253577268217 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 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4830200000000002269 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4830200000000002269 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4830200000000002269 y final 0 3.4830200000000002269 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4830200000000002269 y final 0 3.4830200000000002269 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4830200000000002269 y final 0 3.4830200000000002269 z final 0 3.4830200000000002269 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4830200000000002269 y final 0 3.4830200000000002269 z final 0 3.4830200000000002269 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4830200000000002269 y final 0 3.4830200000000002269 z final 0 3.4830200000000002269 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4830200000000002269 y final 0 3.4830200000000002269 z final 0 3.4830200000000002269 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.48302 3.4821475 3.4821475) with tilt (0 0 0) triclinic box = (0 0 0) to (3.48302 3.48302 3.4821475) with tilt (0 0 0) triclinic box = (0 0 0) to (3.48302 3.48302 3.48302) with tilt (0 0 0) triclinic box = (0 0 0) to (3.48302 3.48302 3.48302) with tilt (0 0 0) triclinic box = (0 0 0) to (3.48302 3.48302 3.48302) with tilt (0 0 0) triclinic box = (0 0 0) to (3.48302 3.48302 3.48302) 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) = 0.17920723 estimated absolute RMS force accuracy = 1.5180628e-05 estimated relative force accuracy = 1.0542362e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.139 | 9.139 | 9.139 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.5543122e-14 -1.1324646 549521.05 549521.05 549521.05 1.5063864e-10 -9.8432348e-10 -8.2986988e-10 -1.1324646 549521.05 549521.05 549521.05 1.5063864e-10 -9.8432348e-10 -8.2986988e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 4 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9878 ave 9878 max 9878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8338 ave 8338 max 8338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8338 Ave neighs/atom = 2084.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 549521.04987866035663 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 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4838925000000000587 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4838925000000000587 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4838925000000000587 y final 0 3.4838925000000000587 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4838925000000000587 y final 0 3.4838925000000000587 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4838925000000000587 y final 0 3.4838925000000000587 z final 0 3.4838925000000000587 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4838925000000000587 y final 0 3.4838925000000000587 z final 0 3.4838925000000000587 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4838925000000000587 y final 0 3.4838925000000000587 z final 0 3.4838925000000000587 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4838925000000000587 y final 0 3.4838925000000000587 z final 0 3.4838925000000000587 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.4838925 3.48302 3.48302) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4838925 3.4838925 3.48302) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4838925 3.4838925 3.4838925) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4838925 3.4838925 3.4838925) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4838925 3.4838925 3.4838925) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4838925 3.4838925 3.4838925) 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) = 0.17920461 estimated absolute RMS force accuracy = 1.5180056e-05 estimated relative force accuracy = 1.0541965e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.139 | 9.139 | 9.139 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.4868996e-14 -1.1351825 547144.85 547144.85 547144.85 3.4268689e-11 -2.193084e-10 -3.5035866e-10 -1.1351825 547144.85 547144.85 547144.85 3.4268689e-11 -2.193084e-10 -3.5035866e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 4 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9878 ave 9878 max 9878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8338 ave 8338 max 8338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8338 Ave neighs/atom = 2084.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 547144.84891042672098 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 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4847650000000003345 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4847650000000003345 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4847650000000003345 y final 0 3.4847650000000003345 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4847650000000003345 y final 0 3.4847650000000003345 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4847650000000003345 y final 0 3.4847650000000003345 z final 0 3.4847650000000003345 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4847650000000003345 y final 0 3.4847650000000003345 z final 0 3.4847650000000003345 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4847650000000003345 y final 0 3.4847650000000003345 z final 0 3.4847650000000003345 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4847650000000003345 y final 0 3.4847650000000003345 z final 0 3.4847650000000003345 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.484765 3.4838925 3.4838925) with tilt (0 0 0) triclinic box = (0 0 0) to (3.484765 3.484765 3.4838925) with tilt (0 0 0) triclinic box = (0 0 0) to (3.484765 3.484765 3.484765) with tilt (0 0 0) triclinic box = (0 0 0) to (3.484765 3.484765 3.484765) with tilt (0 0 0) triclinic box = (0 0 0) to (3.484765 3.484765 3.484765) with tilt (0 0 0) triclinic box = (0 0 0) to (3.484765 3.484765 3.484765) 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) = 0.17920199 estimated absolute RMS force accuracy = 1.5179485e-05 estimated relative force accuracy = 1.0541569e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.139 | 9.139 | 9.139 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.797762e-14 -1.1378908 544778.11 544778.11 544778.11 3.7636324e-10 1.0860453e-09 1.3204166e-09 -1.1378908 544778.11 544778.11 544778.11 3.7636324e-10 1.0860453e-09 1.3204166e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 4 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9878 ave 9878 max 9878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8338 ave 8338 max 8338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8338 Ave neighs/atom = 2084.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 544778.10541292990092 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 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4856375000000001663 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4856375000000001663 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4856375000000001663 y final 0 3.4856375000000001663 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4856375000000001663 y final 0 3.4856375000000001663 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4856375000000001663 y final 0 3.4856375000000001663 z final 0 3.4856375000000001663 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4856375000000001663 y final 0 3.4856375000000001663 z final 0 3.4856375000000001663 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4856375000000001663 y final 0 3.4856375000000001663 z final 0 3.4856375000000001663 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4856375000000001663 y final 0 3.4856375000000001663 z final 0 3.4856375000000001663 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.4856375 3.484765 3.484765) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4856375 3.4856375 3.484765) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4856375 3.4856375 3.4856375) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4856375 3.4856375 3.4856375) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4856375 3.4856375 3.4856375) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4856375 3.4856375 3.4856375) 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) = 0.17919937 estimated absolute RMS force accuracy = 1.5178915e-05 estimated relative force accuracy = 1.0541173e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.139 | 9.139 | 9.139 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.1974423e-14 -1.1405878 542420.63 542420.63 542420.63 3.8147465e-10 4.6330655e-10 7.709997e-11 -1.1405878 542420.63 542420.63 542420.63 3.8147465e-10 4.6330655e-10 7.709997e-11 Loop time of 3.31e-07 on 1 procs for 0 steps with 4 atoms 302.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9878 ave 9878 max 9878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8338 ave 8338 max 8338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8338 Ave neighs/atom = 2084.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 542420.63278406742029 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 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.486509999999999998 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.486509999999999998 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.486509999999999998 y final 0 3.486509999999999998 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.486509999999999998 y final 0 3.486509999999999998 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.486509999999999998 y final 0 3.486509999999999998 z final 0 3.486509999999999998 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.486509999999999998 y final 0 3.486509999999999998 z final 0 3.486509999999999998 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.486509999999999998 y final 0 3.486509999999999998 z final 0 3.486509999999999998 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.486509999999999998 y final 0 3.486509999999999998 z final 0 3.486509999999999998 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.48651 3.4856375 3.4856375) with tilt (0 0 0) triclinic box = (0 0 0) to (3.48651 3.48651 3.4856375) with tilt (0 0 0) triclinic box = (0 0 0) to (3.48651 3.48651 3.48651) with tilt (0 0 0) triclinic box = (0 0 0) to (3.48651 3.48651 3.48651) with tilt (0 0 0) triclinic box = (0 0 0) to (3.48651 3.48651 3.48651) with tilt (0 0 0) triclinic box = (0 0 0) to (3.48651 3.48651 3.48651) 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) = 0.17919675 estimated absolute RMS force accuracy = 1.5178345e-05 estimated relative force accuracy = 1.0540777e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.139 | 9.139 | 9.139 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.0095037e-14 -1.1432744 540072.64 540072.64 540072.64 -2.7454092e-11 1.6646462e-09 1.4021225e-09 -1.1432744 540072.64 540072.64 540072.64 -2.7454092e-11 1.6646462e-09 1.4021225e-09 Loop time of 3.91e-07 on 1 procs for 0 steps with 4 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.91e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9878 ave 9878 max 9878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8338 ave 8338 max 8338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8338 Ave neighs/atom = 2084.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 540072.63594644039404 variable argminscale string $(v_currscale) variable argminscale string 0.99899999999999999911 variable argminstep string $(v_stepnum) variable argminstep string -4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4873825000000002738 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4873825000000002738 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4873825000000002738 y final 0 3.4873825000000002738 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4873825000000002738 y final 0 3.4873825000000002738 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4873825000000002738 y final 0 3.4873825000000002738 z final 0 3.4873825000000002738 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4873825000000002738 y final 0 3.4873825000000002738 z final 0 3.4873825000000002738 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4873825000000002738 y final 0 3.4873825000000002738 z final 0 3.4873825000000002738 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4873825000000002738 y final 0 3.4873825000000002738 z final 0 3.4873825000000002738 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.4873825 3.48651 3.48651) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4873825 3.4873825 3.48651) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4873825 3.4873825 3.4873825) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4873825 3.4873825 3.4873825) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4873825 3.4873825 3.4873825) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4873825 3.4873825 3.4873825) 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) = 0.17919414 estimated absolute RMS force accuracy = 1.5177775e-05 estimated relative force accuracy = 1.0540382e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.139 | 9.139 | 9.139 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.4210855e-14 -1.1459489 537733.63 537733.63 537733.63 -1.7644858e-10 -1.371188e-09 -1.1708219e-09 -1.1459489 537733.63 537733.63 537733.63 -1.7644858e-10 -1.371188e-09 -1.1708219e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9878 ave 9878 max 9878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8338 ave 8338 max 8338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8338 Ave neighs/atom = 2084.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 537733.6291410299018 variable argminscale string $(v_currscale) variable argminscale string 0.99924999999999997158 variable argminstep string $(v_stepnum) variable argminstep string -3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4882550000000005497 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4882550000000005497 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4882550000000005497 y final 0 3.4882550000000005497 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4882550000000005497 y final 0 3.4882550000000005497 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4882550000000005497 y final 0 3.4882550000000005497 z final 0 3.4882550000000005497 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4882550000000005497 y final 0 3.4882550000000005497 z final 0 3.4882550000000005497 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4882550000000005497 y final 0 3.4882550000000005497 z final 0 3.4882550000000005497 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4882550000000005497 y final 0 3.4882550000000005497 z final 0 3.4882550000000005497 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.488255 3.4873825 3.4873825) with tilt (0 0 0) triclinic box = (0 0 0) to (3.488255 3.488255 3.4873825) with tilt (0 0 0) triclinic box = (0 0 0) to (3.488255 3.488255 3.488255) with tilt (0 0 0) triclinic box = (0 0 0) to (3.488255 3.488255 3.488255) with tilt (0 0 0) triclinic box = (0 0 0) to (3.488255 3.488255 3.488255) with tilt (0 0 0) triclinic box = (0 0 0) to (3.488255 3.488255 3.488255) 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) = 0.17919152 estimated absolute RMS force accuracy = 1.5177207e-05 estimated relative force accuracy = 1.0539987e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.139 | 9.139 | 9.139 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.509104e-14 -1.148616 535403.83 535403.83 535403.83 -4.7251096e-10 -2.3583106e-10 -1.4286741e-10 -1.148616 535403.83 535403.83 535403.83 -4.7251096e-10 -2.3583106e-10 -1.4286741e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 4 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9878 ave 9878 max 9878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8338 ave 8338 max 8338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8338 Ave neighs/atom = 2084.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 535403.83281613094732 variable argminscale string $(v_currscale) variable argminscale string 0.99950000000000005507 variable argminstep string $(v_stepnum) variable argminstep string -2 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4891275000000003814 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4891275000000003814 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4891275000000003814 y final 0 3.4891275000000003814 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4891275000000003814 y final 0 3.4891275000000003814 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4891275000000003814 y final 0 3.4891275000000003814 z final 0 3.4891275000000003814 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4891275000000003814 y final 0 3.4891275000000003814 z final 0 3.4891275000000003814 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4891275000000003814 y final 0 3.4891275000000003814 z final 0 3.4891275000000003814 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4891275000000003814 y final 0 3.4891275000000003814 z final 0 3.4891275000000003814 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.4891275 3.488255 3.488255) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4891275 3.4891275 3.488255) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4891275 3.4891275 3.4891275) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4891275 3.4891275 3.4891275) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4891275 3.4891275 3.4891275) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4891275 3.4891275 3.4891275) 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) = 0.1791889 estimated absolute RMS force accuracy = 1.5176638e-05 estimated relative force accuracy = 1.0539592e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.139 | 9.139 | 9.139 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.7192471e-14 -1.1512729 533083.15 533083.15 533083.15 -4.8610054e-11 2.5018804e-09 2.4623203e-09 -1.1512729 533083.15 533083.15 533083.15 -4.8610054e-11 2.5018804e-09 2.4623203e-09 Loop time of 3.91e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.91e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9878 ave 9878 max 9878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8338 ave 8338 max 8338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8338 Ave neighs/atom = 2084.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 533083.14820156909991 variable argminscale string $(v_currscale) variable argminscale string 0.99975000000000002753 variable argminstep string $(v_stepnum) variable argminstep string -1 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4900000000000002132 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4900000000000002132 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4900000000000002132 y final 0 3.4900000000000002132 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4900000000000002132 y final 0 3.4900000000000002132 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4900000000000002132 y final 0 3.4900000000000002132 z final 0 3.4900000000000002132 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4900000000000002132 y final 0 3.4900000000000002132 z final 0 3.4900000000000002132 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4900000000000002132 y final 0 3.4900000000000002132 z final 0 3.4900000000000002132 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4900000000000002132 y final 0 3.4900000000000002132 z final 0 3.4900000000000002132 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.49 3.4891275 3.4891275) with tilt (0 0 0) triclinic box = (0 0 0) to (3.49 3.49 3.4891275) with tilt (0 0 0) triclinic box = (0 0 0) to (3.49 3.49 3.49) with tilt (0 0 0) triclinic box = (0 0 0) to (3.49 3.49 3.49) with tilt (0 0 0) triclinic box = (0 0 0) to (3.49 3.49 3.49) with tilt (0 0 0) triclinic box = (0 0 0) to (3.49 3.49 3.49) 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) = 0.17918629 estimated absolute RMS force accuracy = 1.5176071e-05 estimated relative force accuracy = 1.0539198e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.139 | 9.139 | 9.139 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.7874591e-14 -1.1539155 530771.82 530771.82 530771.82 -2.3545729e-10 -2.5825782e-09 -2.4440639e-09 -1.1539155 530771.82 530771.82 530771.82 -2.3545729e-10 -2.5825782e-09 -2.4440639e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 4 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9878 ave 9878 max 9878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8338 ave 8338 max 8338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8338 Ave neighs/atom = 2084.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 530771.82346346136183 variable argminscale string $(v_currscale) variable argminscale string 1 variable argminstep string $(v_stepnum) variable argminstep string 0 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.490872500000000489 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.490872500000000489 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.490872500000000489 y final 0 3.490872500000000489 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.490872500000000489 y final 0 3.490872500000000489 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.490872500000000489 y final 0 3.490872500000000489 z final 0 3.490872500000000489 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.490872500000000489 y final 0 3.490872500000000489 z final 0 3.490872500000000489 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.490872500000000489 y final 0 3.490872500000000489 z final 0 3.490872500000000489 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.490872500000000489 y final 0 3.490872500000000489 z final 0 3.490872500000000489 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.4908725 3.49 3.49) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4908725 3.4908725 3.49) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4908725 3.4908725 3.4908725) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4908725 3.4908725 3.4908725) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4908725 3.4908725 3.4908725) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4908725 3.4908725 3.4908725) 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) = 0.17918367 estimated absolute RMS force accuracy = 1.5175503e-05 estimated relative force accuracy = 1.0538804e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.139 | 9.139 | 9.139 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.4638958e-14 -1.1565519 528469.46 528469.46 528469.46 1.00093e-10 1.6234438e-09 1.48324e-09 -1.1565519 528469.46 528469.46 528469.46 1.00093e-10 1.6234438e-09 1.48324e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 4 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9878 ave 9878 max 9878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8338 ave 8338 max 8338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8338 Ave neighs/atom = 2084.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 528469.4552199105965 variable argminscale string $(v_currscale) variable argminscale string 1.0002500000000000835 variable argminstep string $(v_stepnum) variable argminstep string 1 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4917449999999998766 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4917449999999998766 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4917449999999998766 y final 0 3.4917449999999998766 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4917449999999998766 y final 0 3.4917449999999998766 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4917449999999998766 y final 0 3.4917449999999998766 z final 0 3.4917449999999998766 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4917449999999998766 y final 0 3.4917449999999998766 z final 0 3.4917449999999998766 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4917449999999998766 y final 0 3.4917449999999998766 z final 0 3.4917449999999998766 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4917449999999998766 y final 0 3.4917449999999998766 z final 0 3.4917449999999998766 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.491745 3.4908725 3.4908725) with tilt (0 0 0) triclinic box = (0 0 0) to (3.491745 3.491745 3.4908725) with tilt (0 0 0) triclinic box = (0 0 0) to (3.491745 3.491745 3.491745) with tilt (0 0 0) triclinic box = (0 0 0) to (3.491745 3.491745 3.491745) with tilt (0 0 0) triclinic box = (0 0 0) to (3.491745 3.491745 3.491745) with tilt (0 0 0) triclinic box = (0 0 0) to (3.491745 3.491745 3.491745) 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) = 0.17918105 estimated absolute RMS force accuracy = 1.5174937e-05 estimated relative force accuracy = 1.053841e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.139 | 9.139 | 9.139 Mbytes Step v_fmax_eVperA v_E_eV v_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 4.0467629e-14 -1.1591786 526175.7 526175.7 526175.7 -5.0564921e-11 2.0643654e-09 2.0343415e-09 -1.1591786 526175.7 526175.7 526175.7 -5.0564921e-11 2.0643654e-09 2.0343415e-09 Loop time of 3.91e-07 on 1 procs for 0 steps with 4 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.91e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9878 ave 9878 max 9878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8338 ave 8338 max 8338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8338 Ave neighs/atom = 2084.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 526175.70048536418471 variable argminscale string $(v_currscale) variable argminscale string 1.0004999999999999449 variable argminstep string $(v_stepnum) variable argminstep string 2 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4926175000000001525 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4926175000000001525 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4926175000000001525 y final 0 3.4926175000000001525 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4926175000000001525 y final 0 3.4926175000000001525 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4926175000000001525 y final 0 3.4926175000000001525 z final 0 3.4926175000000001525 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4926175000000001525 y final 0 3.4926175000000001525 z final 0 3.4926175000000001525 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4926175000000001525 y final 0 3.4926175000000001525 z final 0 3.4926175000000001525 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4926175000000001525 y final 0 3.4926175000000001525 z final 0 3.4926175000000001525 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.4926175 3.491745 3.491745) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4926175 3.4926175 3.491745) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4926175 3.4926175 3.4926175) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4926175 3.4926175 3.4926175) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4926175 3.4926175 3.4926175) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4926175 3.4926175 3.4926175) 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) = 0.17917844 estimated absolute RMS force accuracy = 1.5174371e-05 estimated relative force accuracy = 1.0538017e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.139 | 9.139 | 9.139 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.2779335e-14 -1.1617927 523891.54 523891.54 523891.54 1.8935274e-10 2.9388335e-09 2.991427e-09 -1.1617927 523891.54 523891.54 523891.54 1.8935274e-10 2.9388335e-09 2.991427e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 4 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9878 ave 9878 max 9878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8338 ave 8338 max 8338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8338 Ave neighs/atom = 2084.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 523891.53778707329184 variable argminscale string $(v_currscale) variable argminscale string 1.0007500000000000284 variable argminstep string $(v_stepnum) variable argminstep string 3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4934899999999999842 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4934899999999999842 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4934899999999999842 y final 0 3.4934899999999999842 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4934899999999999842 y final 0 3.4934899999999999842 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4934899999999999842 y final 0 3.4934899999999999842 z final 0 3.4934899999999999842 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4934899999999999842 y final 0 3.4934899999999999842 z final 0 3.4934899999999999842 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4934899999999999842 y final 0 3.4934899999999999842 z final 0 3.4934899999999999842 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4934899999999999842 y final 0 3.4934899999999999842 z final 0 3.4934899999999999842 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.49349 3.4926175 3.4926175) with tilt (0 0 0) triclinic box = (0 0 0) to (3.49349 3.49349 3.4926175) with tilt (0 0 0) triclinic box = (0 0 0) to (3.49349 3.49349 3.49349) with tilt (0 0 0) triclinic box = (0 0 0) to (3.49349 3.49349 3.49349) with tilt (0 0 0) triclinic box = (0 0 0) to (3.49349 3.49349 3.49349) with tilt (0 0 0) triclinic box = (0 0 0) to (3.49349 3.49349 3.49349) 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) = 0.17917583 estimated absolute RMS force accuracy = 1.5173805e-05 estimated relative force accuracy = 1.0537625e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.139 | 9.139 | 9.139 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.5765167e-14 -1.164396 521616.15 521616.15 521616.15 -3.5244095e-11 -1.6773264e-09 -1.6429772e-09 -1.164396 521616.15 521616.15 521616.15 -3.5244095e-11 -1.6773264e-09 -1.6429772e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9878 ave 9878 max 9878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8338 ave 8338 max 8338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8338 Ave neighs/atom = 2084.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 521616.14930188283324 variable argminscale string $(v_currscale) variable argminscale string 1.0009999999999998899 variable argminstep string $(v_stepnum) variable argminstep string 4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4943625000000002601 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4943625000000002601 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4943625000000002601 y final 0 3.4943625000000002601 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4943625000000002601 y final 0 3.4943625000000002601 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4943625000000002601 y final 0 3.4943625000000002601 z final 0 3.4943625000000002601 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4943625000000002601 y final 0 3.4943625000000002601 z final 0 3.4943625000000002601 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4943625000000002601 y final 0 3.4943625000000002601 z final 0 3.4943625000000002601 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4943625000000002601 y final 0 3.4943625000000002601 z final 0 3.4943625000000002601 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.4943625 3.49349 3.49349) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4943625 3.4943625 3.49349) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4943625 3.4943625 3.4943625) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4943625 3.4943625 3.4943625) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4943625 3.4943625 3.4943625) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4943625 3.4943625 3.4943625) 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) = 0.17917321 estimated absolute RMS force accuracy = 1.517324e-05 estimated relative force accuracy = 1.0537232e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.139 | 9.139 | 9.139 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.8449465e-14 -1.1669923 519349.46 519349.46 519349.46 1.0521317e-10 6.0324399e-10 4.1969115e-10 -1.1669923 519349.46 519349.46 519349.46 1.0521317e-10 6.0324399e-10 4.1969115e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 4 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9878 ave 9878 max 9878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8338 ave 8338 max 8338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8338 Ave neighs/atom = 2084.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 519349.45577431266429 variable argminscale string $(v_currscale) variable argminscale string 1.0012499999999999734 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 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4952350000000005359 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4952350000000005359 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4952350000000005359 y final 0 3.4952350000000005359 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4952350000000005359 y final 0 3.4952350000000005359 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4952350000000005359 y final 0 3.4952350000000005359 z final 0 3.4952350000000005359 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4952350000000005359 y final 0 3.4952350000000005359 z final 0 3.4952350000000005359 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4952350000000005359 y final 0 3.4952350000000005359 z final 0 3.4952350000000005359 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4952350000000005359 y final 0 3.4952350000000005359 z final 0 3.4952350000000005359 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.495235 3.4943625 3.4943625) with tilt (0 0 0) triclinic box = (0 0 0) to (3.495235 3.495235 3.4943625) with tilt (0 0 0) triclinic box = (0 0 0) to (3.495235 3.495235 3.495235) with tilt (0 0 0) triclinic box = (0 0 0) to (3.495235 3.495235 3.495235) with tilt (0 0 0) triclinic box = (0 0 0) to (3.495235 3.495235 3.495235) with tilt (0 0 0) triclinic box = (0 0 0) to (3.495235 3.495235 3.495235) 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) = 0.1791706 estimated absolute RMS force accuracy = 1.5172676e-05 estimated relative force accuracy = 1.053684e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.139 | 9.139 | 9.139 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.3092639e-14 -1.1695684 517104.73 517104.73 517104.73 -1.7231247e-10 3.3161158e-10 2.4114177e-10 -1.1695684 517104.73 517104.73 517104.73 -1.7231247e-10 3.3161158e-10 2.4114177e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 4 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9878 ave 9878 max 9878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8338 ave 8338 max 8338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8338 Ave neighs/atom = 2084.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 517104.73242027021479 variable argminscale string $(v_currscale) variable argminscale string 1.0015000000000000568 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 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4961074999999999235 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4961074999999999235 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4961074999999999235 y final 0 3.4961074999999999235 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4961074999999999235 y final 0 3.4961074999999999235 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4961074999999999235 y final 0 3.4961074999999999235 z final 0 3.4961074999999999235 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4961074999999999235 y final 0 3.4961074999999999235 z final 0 3.4961074999999999235 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4961074999999999235 y final 0 3.4961074999999999235 z final 0 3.4961074999999999235 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4961074999999999235 y final 0 3.4961074999999999235 z final 0 3.4961074999999999235 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.4961075 3.495235 3.495235) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4961075 3.4961075 3.495235) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4961075 3.4961075 3.4961075) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4961075 3.4961075 3.4961075) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4961075 3.4961075 3.4961075) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4961075 3.4961075 3.4961075) 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) = 0.17916799 estimated absolute RMS force accuracy = 1.5172112e-05 estimated relative force accuracy = 1.0536449e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.139 | 9.139 | 9.139 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6431301e-14 -1.1721409 514856.04 514856.04 514856.04 -2.6985887e-10 -1.2705148e-09 -1.4998513e-09 -1.1721409 514856.04 514856.04 514856.04 -2.6985887e-10 -1.2705148e-09 -1.4998513e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 4 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9878 ave 9878 max 9878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8338 ave 8338 max 8338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8338 Ave neighs/atom = 2084.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 514856.03692342090653 variable argminscale string $(v_currscale) variable argminscale string 1.0017499999999999183 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 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4969800000000001994 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4969800000000001994 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4969800000000001994 y final 0 3.4969800000000001994 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4969800000000001994 y final 0 3.4969800000000001994 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4969800000000001994 y final 0 3.4969800000000001994 z final 0 3.4969800000000001994 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4969800000000001994 y final 0 3.4969800000000001994 z final 0 3.4969800000000001994 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4969800000000001994 y final 0 3.4969800000000001994 z final 0 3.4969800000000001994 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4969800000000001994 y final 0 3.4969800000000001994 z final 0 3.4969800000000001994 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.49698 3.4961075 3.4961075) with tilt (0 0 0) triclinic box = (0 0 0) to (3.49698 3.49698 3.4961075) with tilt (0 0 0) triclinic box = (0 0 0) to (3.49698 3.49698 3.49698) with tilt (0 0 0) triclinic box = (0 0 0) to (3.49698 3.49698 3.49698) with tilt (0 0 0) triclinic box = (0 0 0) to (3.49698 3.49698 3.49698) with tilt (0 0 0) triclinic box = (0 0 0) to (3.49698 3.49698 3.49698) 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) = 0.17916538 estimated absolute RMS force accuracy = 1.5171549e-05 estimated relative force accuracy = 1.0536057e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.139 | 9.139 | 9.139 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.9206858e-14 -1.1747051 512615.91 512615.91 512615.91 1.9683836e-10 -4.3771123e-10 -8.1383804e-11 -1.1747051 512615.91 512615.91 512615.91 1.9683836e-10 -4.3771123e-10 -8.1383804e-11 Loop time of 4.21e-07 on 1 procs for 0 steps with 4 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9878 ave 9878 max 9878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8338 ave 8338 max 8338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8338 Ave neighs/atom = 2084.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 512615.90506882831687 variable argminscale string $(v_currscale) variable argminscale string 1.0020000000000000018 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 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4978525000000004752 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4978525000000004752 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4978525000000004752 y final 0 3.4978525000000004752 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4978525000000004752 y final 0 3.4978525000000004752 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4978525000000004752 y final 0 3.4978525000000004752 z final 0 3.4978525000000004752 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4978525000000004752 y final 0 3.4978525000000004752 z final 0 3.4978525000000004752 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4978525000000004752 y final 0 3.4978525000000004752 z final 0 3.4978525000000004752 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4978525000000004752 y final 0 3.4978525000000004752 z final 0 3.4978525000000004752 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.4978525 3.49698 3.49698) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4978525 3.4978525 3.49698) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4978525 3.4978525 3.4978525) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4978525 3.4978525 3.4978525) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4978525 3.4978525 3.4978525) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4978525 3.4978525 3.4978525) 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) = 0.17916277 estimated absolute RMS force accuracy = 1.5170986e-05 estimated relative force accuracy = 1.0535667e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.139 | 9.139 | 9.139 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.7089442e-14 -1.1772652 510384.46 510384.46 510384.46 -9.4121878e-11 8.5355482e-10 8.6876988e-10 -1.1772652 510384.46 510384.46 510384.46 -9.4121878e-11 8.5355482e-10 8.6876988e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 4 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9878 ave 9878 max 9878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8338 ave 8338 max 8338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8338 Ave neighs/atom = 2084.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 510384.45752690848894 variable argminscale string $(v_currscale) variable argminscale string 1.0022500000000000853 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 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4987249999999998629 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4987249999999998629 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4987249999999998629 y final 0 3.4987249999999998629 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4987249999999998629 y final 0 3.4987249999999998629 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4987249999999998629 y final 0 3.4987249999999998629 z final 0 3.4987249999999998629 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4987249999999998629 y final 0 3.4987249999999998629 z final 0 3.4987249999999998629 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4987249999999998629 y final 0 3.4987249999999998629 z final 0 3.4987249999999998629 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4987249999999998629 y final 0 3.4987249999999998629 z final 0 3.4987249999999998629 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.498725 3.4978525 3.4978525) with tilt (0 0 0) triclinic box = (0 0 0) to (3.498725 3.498725 3.4978525) with tilt (0 0 0) triclinic box = (0 0 0) to (3.498725 3.498725 3.498725) with tilt (0 0 0) triclinic box = (0 0 0) to (3.498725 3.498725 3.498725) with tilt (0 0 0) triclinic box = (0 0 0) to (3.498725 3.498725 3.498725) with tilt (0 0 0) triclinic box = (0 0 0) to (3.498725 3.498725 3.498725) 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) = 0.17916016 estimated absolute RMS force accuracy = 1.5170424e-05 estimated relative force accuracy = 1.0535276e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.139 | 9.139 | 9.139 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.7430501e-14 -1.1798078 508162.45 508162.45 508162.45 -1.1820922e-11 -2.6811512e-10 -2.8065899e-10 -1.1798078 508162.45 508162.45 508162.45 -1.1820922e-11 -2.6811512e-10 -2.8065899e-10 Loop time of 4.2e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9878 ave 9878 max 9878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8338 ave 8338 max 8338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8338 Ave neighs/atom = 2084.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 508162.44852133351378 variable argminscale string $(v_currscale) variable argminscale string 1.0024999999999999467 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 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4995975000000001387 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4995975000000001387 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4995975000000001387 y final 0 3.4995975000000001387 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4995975000000001387 y final 0 3.4995975000000001387 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4995975000000001387 y final 0 3.4995975000000001387 z final 0 3.4995975000000001387 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4995975000000001387 y final 0 3.4995975000000001387 z final 0 3.4995975000000001387 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4995975000000001387 y final 0 3.4995975000000001387 z final 0 3.4995975000000001387 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.4995975000000001387 y final 0 3.4995975000000001387 z final 0 3.4995975000000001387 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.4995975 3.498725 3.498725) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4995975 3.4995975 3.498725) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4995975 3.4995975 3.4995975) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4995975 3.4995975 3.4995975) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4995975 3.4995975 3.4995975) with tilt (0 0 0) triclinic box = (0 0 0) to (3.4995975 3.4995975 3.4995975) 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) = 0.17915755 estimated absolute RMS force accuracy = 1.5169862e-05 estimated relative force accuracy = 1.0534886e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.139 | 9.139 | 9.139 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.7533531e-14 -1.1823439 505948.26 505948.26 505948.26 4.5854558e-11 -2.7056434e-09 -2.7422085e-09 -1.1823439 505948.26 505948.26 505948.26 4.5854558e-11 -2.7056434e-09 -2.7422085e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 4 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9878 ave 9878 max 9878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8338 ave 8338 max 8338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8338 Ave neighs/atom = 2084.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 505948.25530039065052 variable argminscale string $(v_currscale) variable argminscale string 1.0027500000000000302 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 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5004699999999999704 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5004699999999999704 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5004699999999999704 y final 0 3.5004699999999999704 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5004699999999999704 y final 0 3.5004699999999999704 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5004699999999999704 y final 0 3.5004699999999999704 z final 0 3.5004699999999999704 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5004699999999999704 y final 0 3.5004699999999999704 z final 0 3.5004699999999999704 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5004699999999999704 y final 0 3.5004699999999999704 z final 0 3.5004699999999999704 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5004699999999999704 y final 0 3.5004699999999999704 z final 0 3.5004699999999999704 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.50047 3.4995975 3.4995975) with tilt (0 0 0) triclinic box = (0 0 0) to (3.50047 3.50047 3.4995975) with tilt (0 0 0) triclinic box = (0 0 0) to (3.50047 3.50047 3.50047) with tilt (0 0 0) triclinic box = (0 0 0) to (3.50047 3.50047 3.50047) with tilt (0 0 0) triclinic box = (0 0 0) to (3.50047 3.50047 3.50047) with tilt (0 0 0) triclinic box = (0 0 0) to (3.50047 3.50047 3.50047) 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) = 0.17915494 estimated absolute RMS force accuracy = 1.5169301e-05 estimated relative force accuracy = 1.0534496e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.139 | 9.139 | 9.139 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.9095836e-14 -1.1848689 503743.46 503743.46 503743.46 -5.6856194e-11 -5.7518012e-10 -4.1860982e-10 -1.1848689 503743.46 503743.46 503743.46 -5.6856194e-11 -5.7518012e-10 -4.1860982e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 4 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9878 ave 9878 max 9878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8338 ave 8338 max 8338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8338 Ave neighs/atom = 2084.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 503743.4592892130604 variable argminscale string $(v_currscale) variable argminscale string 1.0029999999999998916 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 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5013425000000002463 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5013425000000002463 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5013425000000002463 y final 0 3.5013425000000002463 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5013425000000002463 y final 0 3.5013425000000002463 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5013425000000002463 y final 0 3.5013425000000002463 z final 0 3.5013425000000002463 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5013425000000002463 y final 0 3.5013425000000002463 z final 0 3.5013425000000002463 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5013425000000002463 y final 0 3.5013425000000002463 z final 0 3.5013425000000002463 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5013425000000002463 y final 0 3.5013425000000002463 z final 0 3.5013425000000002463 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.5013425 3.50047 3.50047) with tilt (0 0 0) triclinic box = (0 0 0) to (3.5013425 3.5013425 3.50047) with tilt (0 0 0) triclinic box = (0 0 0) to (3.5013425 3.5013425 3.5013425) with tilt (0 0 0) triclinic box = (0 0 0) to (3.5013425 3.5013425 3.5013425) with tilt (0 0 0) triclinic box = (0 0 0) to (3.5013425 3.5013425 3.5013425) with tilt (0 0 0) triclinic box = (0 0 0) to (3.5013425 3.5013425 3.5013425) 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) = 0.17915233 estimated absolute RMS force accuracy = 1.516874e-05 estimated relative force accuracy = 1.0534107e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.139 | 9.139 | 9.139 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.9301895e-14 -1.1873854 501547.29 501547.29 501547.29 -1.8262817e-10 -2.8389052e-09 -2.7018676e-09 -1.1873854 501547.29 501547.29 501547.29 -1.8262817e-10 -2.8389052e-09 -2.7018676e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 4 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9878 ave 9878 max 9878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8338 ave 8338 max 8338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8338 Ave neighs/atom = 2084.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 501547.29246679315111 variable argminscale string $(v_currscale) variable argminscale string 1.0032499999999999751 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 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5022150000000005221 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5022150000000005221 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5022150000000005221 y final 0 3.5022150000000005221 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5022150000000005221 y final 0 3.5022150000000005221 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5022150000000005221 y final 0 3.5022150000000005221 z final 0 3.5022150000000005221 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5022150000000005221 y final 0 3.5022150000000005221 z final 0 3.5022150000000005221 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5022150000000005221 y final 0 3.5022150000000005221 z final 0 3.5022150000000005221 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5022150000000005221 y final 0 3.5022150000000005221 z final 0 3.5022150000000005221 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.502215 3.5013425 3.5013425) with tilt (0 0 0) triclinic box = (0 0 0) to (3.502215 3.502215 3.5013425) with tilt (0 0 0) triclinic box = (0 0 0) to (3.502215 3.502215 3.502215) with tilt (0 0 0) triclinic box = (0 0 0) to (3.502215 3.502215 3.502215) with tilt (0 0 0) triclinic box = (0 0 0) to (3.502215 3.502215 3.502215) with tilt (0 0 0) triclinic box = (0 0 0) to (3.502215 3.502215 3.502215) 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) = 0.17914972 estimated absolute RMS force accuracy = 1.516818e-05 estimated relative force accuracy = 1.0533718e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.139 | 9.139 | 9.139 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.8421709e-14 -1.1898951 499358.95 499358.95 499358.95 -2.9474686e-10 -3.6903051e-11 -5.8264171e-11 -1.1898951 499358.95 499358.95 499358.95 -2.9474686e-10 -3.6903051e-11 -5.8264171e-11 Loop time of 4.11e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9878 ave 9878 max 9878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8338 ave 8338 max 8338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8338 Ave neighs/atom = 2084.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 499358.94951639306964 variable argminscale string $(v_currscale) variable argminscale string 1.0035000000000000586 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 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5030874999999999098 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5030874999999999098 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5030874999999999098 y final 0 3.5030874999999999098 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5030874999999999098 y final 0 3.5030874999999999098 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5030874999999999098 y final 0 3.5030874999999999098 z final 0 3.5030874999999999098 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5030874999999999098 y final 0 3.5030874999999999098 z final 0 3.5030874999999999098 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5030874999999999098 y final 0 3.5030874999999999098 z final 0 3.5030874999999999098 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5030874999999999098 y final 0 3.5030874999999999098 z final 0 3.5030874999999999098 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.5030875 3.502215 3.502215) with tilt (0 0 0) triclinic box = (0 0 0) to (3.5030875 3.5030875 3.502215) with tilt (0 0 0) triclinic box = (0 0 0) to (3.5030875 3.5030875 3.5030875) with tilt (0 0 0) triclinic box = (0 0 0) to (3.5030875 3.5030875 3.5030875) with tilt (0 0 0) triclinic box = (0 0 0) to (3.5030875 3.5030875 3.5030875) with tilt (0 0 0) triclinic box = (0 0 0) to (3.5030875 3.5030875 3.5030875) 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) = 0.17914711 estimated absolute RMS force accuracy = 1.516762e-05 estimated relative force accuracy = 1.0533329e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.139 | 9.139 | 9.139 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.1419312e-14 -1.1923863 497180.25 497180.25 497180.25 -2.3319665e-10 1.51451e-09 1.5546898e-09 -1.1923863 497180.25 497180.25 497180.25 -2.3319665e-10 1.51451e-09 1.5546898e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 4 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9878 ave 9878 max 9878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8338 ave 8338 max 8338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8338 Ave neighs/atom = 2084.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 497180.2530763799441 variable argminscale string $(v_currscale) variable argminscale string 1.0037499999999999201 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 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5039600000000001856 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5039600000000001856 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5039600000000001856 y final 0 3.5039600000000001856 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5039600000000001856 y final 0 3.5039600000000001856 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5039600000000001856 y final 0 3.5039600000000001856 z final 0 3.5039600000000001856 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5039600000000001856 y final 0 3.5039600000000001856 z final 0 3.5039600000000001856 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5039600000000001856 y final 0 3.5039600000000001856 z final 0 3.5039600000000001856 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5039600000000001856 y final 0 3.5039600000000001856 z final 0 3.5039600000000001856 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.50396 3.5030875 3.5030875) with tilt (0 0 0) triclinic box = (0 0 0) to (3.50396 3.50396 3.5030875) with tilt (0 0 0) triclinic box = (0 0 0) to (3.50396 3.50396 3.50396) with tilt (0 0 0) triclinic box = (0 0 0) to (3.50396 3.50396 3.50396) with tilt (0 0 0) triclinic box = (0 0 0) to (3.50396 3.50396 3.50396) with tilt (0 0 0) triclinic box = (0 0 0) to (3.50396 3.50396 3.50396) 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) = 0.17914451 estimated absolute RMS force accuracy = 1.5167061e-05 estimated relative force accuracy = 1.0532941e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.139 | 9.139 | 9.139 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.2862602e-14 -1.1948754 495009.67 495009.67 495009.67 -3.792365e-10 -9.5780019e-11 -3.7383137e-10 -1.1948754 495009.67 495009.67 495009.67 -3.792365e-10 -9.5780019e-11 -3.7383137e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 4 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9878 ave 9878 max 9878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8338 ave 8338 max 8338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8338 Ave neighs/atom = 2084.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 495009.66814320371486 variable argminscale string $(v_currscale) variable argminscale string 1.0040000000000000036 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 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5048325000000004614 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5048325000000004614 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5048325000000004614 y final 0 3.5048325000000004614 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5048325000000004614 y final 0 3.5048325000000004614 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5048325000000004614 y final 0 3.5048325000000004614 z final 0 3.5048325000000004614 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5048325000000004614 y final 0 3.5048325000000004614 z final 0 3.5048325000000004614 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5048325000000004614 y final 0 3.5048325000000004614 z final 0 3.5048325000000004614 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5048325000000004614 y final 0 3.5048325000000004614 z final 0 3.5048325000000004614 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.5048325 3.50396 3.50396) with tilt (0 0 0) triclinic box = (0 0 0) to (3.5048325 3.5048325 3.50396) with tilt (0 0 0) triclinic box = (0 0 0) to (3.5048325 3.5048325 3.5048325) with tilt (0 0 0) triclinic box = (0 0 0) to (3.5048325 3.5048325 3.5048325) with tilt (0 0 0) triclinic box = (0 0 0) to (3.5048325 3.5048325 3.5048325) with tilt (0 0 0) triclinic box = (0 0 0) to (3.5048325 3.5048325 3.5048325) 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) = 0.1791419 estimated absolute RMS force accuracy = 1.5166503e-05 estimated relative force accuracy = 1.0532553e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.139 | 9.139 | 9.139 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.1427304e-14 -1.1973554 492847.3 492847.3 492847.3 -2.5207141e-10 -4.41997e-10 -7.1706558e-10 -1.1973554 492847.3 492847.3 492847.3 -2.5207141e-10 -4.41997e-10 -7.1706558e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 4 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9878 ave 9878 max 9878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8338 ave 8338 max 8338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8338 Ave neighs/atom = 2084.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 492847.29523861623602 variable argminscale string $(v_currscale) variable argminscale string 1.004250000000000087 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 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5057049999999998491 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5057049999999998491 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5057049999999998491 y final 0 3.5057049999999998491 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5057049999999998491 y final 0 3.5057049999999998491 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5057049999999998491 y final 0 3.5057049999999998491 z final 0 3.5057049999999998491 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5057049999999998491 y final 0 3.5057049999999998491 z final 0 3.5057049999999998491 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5057049999999998491 y final 0 3.5057049999999998491 z final 0 3.5057049999999998491 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5057049999999998491 y final 0 3.5057049999999998491 z final 0 3.5057049999999998491 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.505705 3.5048325 3.5048325) with tilt (0 0 0) triclinic box = (0 0 0) to (3.505705 3.505705 3.5048325) with tilt (0 0 0) triclinic box = (0 0 0) to (3.505705 3.505705 3.505705) with tilt (0 0 0) triclinic box = (0 0 0) to (3.505705 3.505705 3.505705) with tilt (0 0 0) triclinic box = (0 0 0) to (3.505705 3.505705 3.505705) with tilt (0 0 0) triclinic box = (0 0 0) to (3.505705 3.505705 3.505705) 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) = 0.1791393 estimated absolute RMS force accuracy = 1.5165945e-05 estimated relative force accuracy = 1.0532166e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.139 | 9.139 | 9.139 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.0198066e-14 -1.1998207 490693.67 490693.67 490693.67 3.7780804e-10 1.9866855e-09 2.2848851e-09 -1.1998207 490693.67 490693.67 490693.67 3.7780804e-10 1.9866855e-09 2.2848851e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 4 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9878 ave 9878 max 9878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8338 ave 8338 max 8338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8338 Ave neighs/atom = 2084.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 490693.67434728250373 variable argminscale string $(v_currscale) variable argminscale string 1.0044999999999999485 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 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5065775000000001249 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5065775000000001249 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5065775000000001249 y final 0 3.5065775000000001249 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5065775000000001249 y final 0 3.5065775000000001249 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5065775000000001249 y final 0 3.5065775000000001249 z final 0 3.5065775000000001249 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5065775000000001249 y final 0 3.5065775000000001249 z final 0 3.5065775000000001249 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5065775000000001249 y final 0 3.5065775000000001249 z final 0 3.5065775000000001249 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5065775000000001249 y final 0 3.5065775000000001249 z final 0 3.5065775000000001249 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.5065775 3.505705 3.505705) with tilt (0 0 0) triclinic box = (0 0 0) to (3.5065775 3.5065775 3.505705) with tilt (0 0 0) triclinic box = (0 0 0) to (3.5065775 3.5065775 3.5065775) with tilt (0 0 0) triclinic box = (0 0 0) to (3.5065775 3.5065775 3.5065775) with tilt (0 0 0) triclinic box = (0 0 0) to (3.5065775 3.5065775 3.5065775) with tilt (0 0 0) triclinic box = (0 0 0) to (3.5065775 3.5065775 3.5065775) 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) = 0.17913669 estimated absolute RMS force accuracy = 1.5165387e-05 estimated relative force accuracy = 1.0531779e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.139 | 9.139 | 9.139 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.7303494e-14 -1.2022777 488548.88 488548.88 488548.88 4.0810266e-10 -1.7646664e-09 -1.6921661e-09 -1.2022777 488548.88 488548.88 488548.88 4.0810266e-10 -1.7646664e-09 -1.6921661e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 4 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9878 ave 9878 max 9878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8338 ave 8338 max 8338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8338 Ave neighs/atom = 2084.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 488548.880035912327 variable argminscale string $(v_currscale) variable argminscale string 1.004750000000000032 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 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5074499999999999567 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5074499999999999567 y final 0 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5074499999999999567 y final 0 3.5074499999999999567 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5074499999999999567 y final 0 3.5074499999999999567 z final 0 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5074499999999999567 y final 0 3.5074499999999999567 z final 0 3.5074499999999999567 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5074499999999999567 y final 0 3.5074499999999999567 z final 0 3.5074499999999999567 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5074499999999999567 y final 0 3.5074499999999999567 z final 0 3.5074499999999999567 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 3.5074499999999999567 y final 0 3.5074499999999999567 z final 0 3.5074499999999999567 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.50745 3.5065775 3.5065775) with tilt (0 0 0) triclinic box = (0 0 0) to (3.50745 3.50745 3.5065775) with tilt (0 0 0) triclinic box = (0 0 0) to (3.50745 3.50745 3.50745) with tilt (0 0 0) triclinic box = (0 0 0) to (3.50745 3.50745 3.50745) with tilt (0 0 0) triclinic box = (0 0 0) to (3.50745 3.50745 3.50745) with tilt (0 0 0) triclinic box = (0 0 0) to (3.50745 3.50745 3.50745) 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) = 0.17913409 estimated absolute RMS force accuracy = 1.5164831e-05 estimated relative force accuracy = 1.0531392e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.139 | 9.139 | 9.139 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.4868996e-14 -1.2047274 486412.14 486412.14 486412.14 -2.4605688e-10 1.3271626e-09 1.3072475e-09 -1.2047274 486412.14 486412.14 486412.14 -2.4605688e-10 1.3271626e-09 1.3072475e-09 Loop time of 3.81e-07 on 1 procs for 0 steps with 4 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 | | 3.81e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9878 ave 9878 max 9878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8338 ave 8338 max 8338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8338 Ave neighs/atom = 2084.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 486412.14439720206428 variable argminscale string $(v_currscale) variable argminscale string 1.0049999999999998934 variable argminstep string $(v_stepnum) variable argminstep string 20 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 486412.14439720206428 found at scale 1.0049999999999998934 at step number 20 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0 $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0 3.5074499999999999567 y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0 3.5074499999999999567 y final 0 $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0 3.5074499999999999567 y final 0 3.5074499999999999567 z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0 3.5074499999999999567 y final 0 3.5074499999999999567 z final 0 $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0 3.5074499999999999567 y final 0 3.5074499999999999567 z final 0 3.5074499999999999567 xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0 3.5074499999999999567 y final 0 3.5074499999999999567 z final 0 3.5074499999999999567 xy final 0 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0 3.5074499999999999567 y final 0 3.5074499999999999567 z final 0 3.5074499999999999567 xy final 0 xz final 0 yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0 3.5074499999999999567 y final 0 3.5074499999999999567 z final 0 3.5074499999999999567 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (3.50745 3.50745 3.50745) with tilt (0 0 0) triclinic box = (0 0 0) to (3.50745 3.50745 3.50745) with tilt (0 0 0) triclinic box = (0 0 0) to (3.50745 3.50745 3.50745) with tilt (0 0 0) triclinic box = (0 0 0) to (3.50745 3.50745 3.50745) with tilt (0 0 0) triclinic box = (0 0 0) to (3.50745 3.50745 3.50745) with tilt (0 0 0) triclinic box = (0 0 0) to (3.50745 3.50745 3.50745) 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) = 0.17913409 estimated absolute RMS force accuracy = 1.5164831e-05 estimated relative force accuracy = 1.0531392e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 10.26 | 10.26 | 10.26 Mbytes Step v_fmax_eVperA v_E_eV v_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 -1.2047274 486412.14 486412.14 486412.14 -2.4605688e-10 1.3271626e-09 1.3072475e-09 -1.2047274 486412.14 486412.14 486412.14 -2.4605688e-10 1.3271626e-09 1.3072475e-09 1000 0 -1.6746003 58393.553 58393.553 58393.553 -1.3128222e-11 5.2711394e-10 5.1695424e-10 -1.6746003 58393.553 58393.553 58393.553 -1.3128222e-11 5.2711394e-10 5.1695424e-10 1470 0 -1.7066314 3970.2911 3970.2911 3970.2911 1.4857914e-10 -7.4654465e-11 -6.9855364e-11 -1.7066314 3970.2911 3970.2911 3970.2911 1.4857914e-10 -7.4654465e-11 -6.9855364e-11 Loop time of 0.581744 on 1 procs for 1470 steps with 4 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -1.20472735561596 -1.70663135170182 -1.70663135170182 Force two-norm initial, final = 22.68972 0.24330375 Force max component initial, final = 13.099916 0.14047149 Final line search alpha, max atom move = 6.9520336e-07 9.765625e-08 Iterations, force evaluations = 1470 1523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33714 | 0.33714 | 0.33714 | 0.0 | 57.95 Bond | 0.00024058 | 0.00024058 | 0.00024058 | 0.0 | 0.04 Kspace | 0.001311 | 0.001311 | 0.001311 | 0.0 | 0.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10131 | 0.10131 | 0.10131 | 0.0 | 17.41 Output | 7.6965e-05 | 7.6965e-05 | 7.6965e-05 | 0.0 | 0.01 Modify | 0.00018375 | 0.00018375 | 0.00018375 | 0.0 | 0.03 Other | | 0.1415 | | | 24.32 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9878 ave 9878 max 9878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8338 ave 8338 max 8338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8338 Ave neighs/atom = 2084.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.010000000000000000208 10000 700000 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17770033 estimated absolute RMS force accuracy = 1.4912209e-05 estimated relative force accuracy = 1.0355956e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 9.116 | 9.116 | 9.116 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1470 1.1024515e-13 -1.7066322 3969.5385 3969.5385 3969.5385 -1.1842673e-10 2.1778523e-10 1.0468007e-10 -1.7066322 3969.5385 3969.5385 3969.5385 -1.1842673e-10 2.1778523e-10 1.0468007e-10 1471 1.1024515e-13 -1.7066322 3969.5385 3969.5385 3969.5385 -3.3921183e-11 2.0924748e-10 2.1612802e-10 -1.7066322 3969.5385 3969.5385 3969.5385 -3.3921183e-11 2.0924748e-10 2.1612802e-10 Loop time of 0.000652866 on 1 procs for 1 steps with 4 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -1.70663221106683 -1.70663221106683 -1.70663221106683 Force two-norm initial, final = 2.1107546e-13 2.1116341e-13 Force max component initial, final = 1.1024515e-13 1.1024515e-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 | 0.00048737 | 0.00048737 | 0.00048737 | 0.0 | 74.65 Bond | 5.6e-07 | 5.6e-07 | 5.6e-07 | 0.0 | 0.09 Kspace | 2.536e-06 | 2.536e-06 | 2.536e-06 | 0.0 | 0.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012965 | 0.00012965 | 0.00012965 | 0.0 | 19.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.274e-05 | | | 5.02 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5450 Ave neighs/atom = 1362.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 2 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string -0.25635040935057690215 variable xhi_orig string $(xhi) variable xhi_orig string 3.7638004093508983239 variable ylo_orig string $(ylo) variable ylo_orig string -0.25635040935057684663 variable yhi_orig string $(yhi) variable yhi_orig string 3.7638004093508983239 variable zlo_orig string $(zlo) variable zlo_orig string -0.25635040935057673561 variable zhi_orig string $(zhi) variable zhi_orig string 3.7638004093508983239 variable xy_orig string $(xy) variable xy_orig string -1.6694790387729428248e-16 variable xz_orig string $(xz) variable xz_orig string -3.7940192987029705873e-18 variable yz_orig string $(yz) variable yz_orig string -1.1928590384925759245e-18 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 -0.25506865730382399793 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25506865730382399793 3.7449814073041438611 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25506865730382399793 3.7449814073041438611 y final -0.25506865730382394242 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25506865730382399793 3.7449814073041438611 y final -0.25506865730382394242 3.7449814073041438611 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25506865730382399793 3.7449814073041438611 y final -0.25506865730382394242 3.7449814073041438611 z final -0.25506865730382383139 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25506865730382399793 3.7449814073041438611 y final -0.25506865730382394242 3.7449814073041438611 z final -0.25506865730382383139 3.7449814073041438611 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25506865730382399793 3.7449814073041438611 y final -0.25506865730382394242 3.7449814073041438611 z final -0.25506865730382383139 3.7449814073041438611 xy final -1.6611316435790779862e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25506865730382399793 3.7449814073041438611 y final -0.25506865730382394242 3.7449814073041438611 z final -0.25506865730382383139 3.7449814073041438611 xy final -1.6611316435790779862e-16 xz final -3.7750492022094556805e-18 yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25506865730382399793 3.7449814073041438611 y final -0.25506865730382394242 3.7449814073041438611 z final -0.25506865730382383139 3.7449814073041438611 xy final -1.6611316435790779862e-16 xz final -3.7750492022094556805e-18 yz final -1.1868947433001131191e-18 remap Changing box ... triclinic box = (-0.25506866 -0.25635041 -0.25635041) to (3.7449814 3.7638004 3.7638004) with tilt (-1.669479e-16 -3.7940193e-18 -1.192859e-18) triclinic box = (-0.25506866 -0.25506866 -0.25635041) to (3.7449814 3.7449814 3.7638004) with tilt (-1.669479e-16 -3.7940193e-18 -1.192859e-18) triclinic box = (-0.25506866 -0.25506866 -0.25506866) to (3.7449814 3.7449814 3.7449814) with tilt (-1.669479e-16 -3.7940193e-18 -1.192859e-18) triclinic box = (-0.25506866 -0.25506866 -0.25506866) to (3.7449814 3.7449814 3.7449814) with tilt (-1.6611316e-16 -3.7940193e-18 -1.192859e-18) triclinic box = (-0.25506866 -0.25506866 -0.25506866) to (3.7449814 3.7449814 3.7449814) with tilt (-1.6611316e-16 -3.7750492e-18 -1.192859e-18) triclinic box = (-0.25506866 -0.25506866 -0.25506866) to (3.7449814 3.7449814 3.7449814) with tilt (-1.6611316e-16 -3.7750492e-18 -1.1868947e-18) 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) = 0.17775322 estimated absolute RMS force accuracy = 1.4919837e-05 estimated relative force accuracy = 1.0361253e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.116 | 9.116 | 9.116 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1471 1.1468604e-13 -1.7056898 8592.5754 8592.5754 8592.5754 8.5699102e-12 -2.2022004e-11 -9.4338823e-12 -1.7056898 8592.5754 8592.5754 8592.5754 8.5699102e-12 -2.2022004e-11 -9.4338823e-12 Loop time of 6.41e-07 on 1 procs for 0 steps with 4 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5642 ave 5642 max 5642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5642 Ave neighs/atom = 1410.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8592.5753696945939737 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 -0.25513274490616166812 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25513274490616166812 3.7459223574064814954 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25513274490616166812 3.7459223574064814954 y final -0.25513274490616161261 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25513274490616166812 3.7459223574064814954 y final -0.25513274490616161261 3.7459223574064814954 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25513274490616166812 3.7459223574064814954 y final -0.25513274490616161261 3.7459223574064814954 z final -0.25513274490616150159 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25513274490616166812 3.7459223574064814954 y final -0.25513274490616161261 3.7459223574064814954 z final -0.25513274490616150159 3.7459223574064814954 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25513274490616166812 3.7459223574064814954 y final -0.25513274490616161261 3.7459223574064814954 z final -0.25513274490616150159 3.7459223574064814954 xy final -1.6615490133387711788e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25513274490616166812 3.7459223574064814954 y final -0.25513274490616161261 3.7459223574064814954 z final -0.25513274490616150159 3.7459223574064814954 xy final -1.6615490133387711788e-16 xz final -3.7759977070341312332e-18 yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25513274490616166812 3.7459223574064814954 y final -0.25513274490616161261 3.7459223574064814954 z final -0.25513274490616150159 3.7459223574064814954 xy final -1.6615490133387711788e-16 xz final -3.7759977070341312332e-18 yz final -1.1871929580597360764e-18 remap Changing box ... triclinic box = (-0.25513274 -0.25506866 -0.25506866) to (3.7459224 3.7449814 3.7449814) with tilt (-1.6611316e-16 -3.7750492e-18 -1.1868947e-18) triclinic box = (-0.25513274 -0.25513274 -0.25506866) to (3.7459224 3.7459224 3.7449814) with tilt (-1.6611316e-16 -3.7750492e-18 -1.1868947e-18) triclinic box = (-0.25513274 -0.25513274 -0.25513274) to (3.7459224 3.7459224 3.7459224) with tilt (-1.6611316e-16 -3.7750492e-18 -1.1868947e-18) triclinic box = (-0.25513274 -0.25513274 -0.25513274) to (3.7459224 3.7459224 3.7459224) with tilt (-1.661549e-16 -3.7750492e-18 -1.1868947e-18) triclinic box = (-0.25513274 -0.25513274 -0.25513274) to (3.7459224 3.7459224 3.7459224) with tilt (-1.661549e-16 -3.7759977e-18 -1.1868947e-18) triclinic box = (-0.25513274 -0.25513274 -0.25513274) to (3.7459224 3.7459224 3.7459224) with tilt (-1.661549e-16 -3.7759977e-18 -1.187193e-18) 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) = 0.17775057 estimated absolute RMS force accuracy = 1.4919452e-05 estimated relative force accuracy = 1.0360986e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.116 | 9.116 | 9.116 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1471 1.164624e-13 -1.7057526 8350.0466 8350.0466 8350.0466 1.3777457e-11 -4.2748161e-10 -4.7997682e-10 -1.7057526 8350.0466 8350.0466 8350.0466 1.3777457e-11 -4.2748161e-10 -4.7997682e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 4 atoms 486.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5642 ave 5642 max 5642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5642 Ave neighs/atom = 1410.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8350.0465905742948962 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 -0.25519683250849933831 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25519683250849933831 3.7468633075088195739 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25519683250849933831 3.7468633075088195739 y final -0.2551968325084992828 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25519683250849933831 3.7468633075088195739 y final -0.2551968325084992828 3.7468633075088195739 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25519683250849933831 3.7468633075088195739 y final -0.2551968325084992828 3.7468633075088195739 z final -0.25519683250849917178 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25519683250849933831 3.7468633075088195739 y final -0.2551968325084992828 3.7468633075088195739 z final -0.25519683250849917178 3.7468633075088195739 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25519683250849933831 3.7468633075088195739 y final -0.2551968325084992828 3.7468633075088195739 z final -0.25519683250849917178 3.7468633075088195739 xy final -1.661966383098464618e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25519683250849933831 3.7468633075088195739 y final -0.2551968325084992828 3.7468633075088195739 z final -0.25519683250849917178 3.7468633075088195739 xy final -1.661966383098464618e-16 xz final -3.7769462118588075563e-18 yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25519683250849933831 3.7468633075088195739 y final -0.2551968325084992828 3.7468633075088195739 z final -0.25519683250849917178 3.7468633075088195739 xy final -1.661966383098464618e-16 xz final -3.7769462118588075563e-18 yz final -1.1874911728193594189e-18 remap Changing box ... triclinic box = (-0.25519683 -0.25513274 -0.25513274) to (3.7468633 3.7459224 3.7459224) with tilt (-1.661549e-16 -3.7759977e-18 -1.187193e-18) triclinic box = (-0.25519683 -0.25519683 -0.25513274) to (3.7468633 3.7468633 3.7459224) with tilt (-1.661549e-16 -3.7759977e-18 -1.187193e-18) triclinic box = (-0.25519683 -0.25519683 -0.25519683) to (3.7468633 3.7468633 3.7468633) with tilt (-1.661549e-16 -3.7759977e-18 -1.187193e-18) triclinic box = (-0.25519683 -0.25519683 -0.25519683) to (3.7468633 3.7468633 3.7468633) with tilt (-1.6619664e-16 -3.7759977e-18 -1.187193e-18) triclinic box = (-0.25519683 -0.25519683 -0.25519683) to (3.7468633 3.7468633 3.7468633) with tilt (-1.6619664e-16 -3.7769462e-18 -1.187193e-18) triclinic box = (-0.25519683 -0.25519683 -0.25519683) to (3.7468633 3.7468633 3.7468633) with tilt (-1.6619664e-16 -3.7769462e-18 -1.1874912e-18) 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) = 0.17774792 estimated absolute RMS force accuracy = 1.4919068e-05 estimated relative force accuracy = 1.0360719e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.116 | 9.116 | 9.116 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1471 1.1379786e-13 -1.7058131 8108.7701 8108.7701 8108.7701 5.5087779e-11 -2.2929286e-10 -2.4188353e-10 -1.7058131 8108.7701 8108.7701 8108.7701 5.5087779e-11 -2.2929286e-10 -2.4188353e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5642 ave 5642 max 5642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5642 Ave neighs/atom = 1410.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8108.7700752367463792 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 -0.25526092011083695299 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25526092011083695299 3.7478042576111572082 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25526092011083695299 3.7478042576111572082 y final -0.25526092011083689748 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25526092011083695299 3.7478042576111572082 y final -0.25526092011083689748 3.7478042576111572082 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25526092011083695299 3.7478042576111572082 y final -0.25526092011083689748 3.7478042576111572082 z final -0.25526092011083678646 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25526092011083695299 3.7478042576111572082 y final -0.25526092011083689748 3.7478042576111572082 z final -0.25526092011083678646 3.7478042576111572082 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25526092011083695299 3.7478042576111572082 y final -0.25526092011083689748 3.7478042576111572082 z final -0.25526092011083678646 3.7478042576111572082 xy final -1.6623837528581578106e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25526092011083695299 3.7478042576111572082 y final -0.25526092011083689748 3.7478042576111572082 z final -0.25526092011083678646 3.7478042576111572082 xy final -1.6623837528581578106e-16 xz final -3.7778947166834831091e-18 yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25526092011083695299 3.7478042576111572082 y final -0.25526092011083689748 3.7478042576111572082 z final -0.25526092011083678646 3.7478042576111572082 xy final -1.6623837528581578106e-16 xz final -3.7778947166834831091e-18 yz final -1.1877893875789825688e-18 remap Changing box ... triclinic box = (-0.25526092 -0.25519683 -0.25519683) to (3.7478043 3.7468633 3.7468633) with tilt (-1.6619664e-16 -3.7769462e-18 -1.1874912e-18) triclinic box = (-0.25526092 -0.25526092 -0.25519683) to (3.7478043 3.7478043 3.7468633) with tilt (-1.6619664e-16 -3.7769462e-18 -1.1874912e-18) triclinic box = (-0.25526092 -0.25526092 -0.25526092) to (3.7478043 3.7478043 3.7478043) with tilt (-1.6619664e-16 -3.7769462e-18 -1.1874912e-18) triclinic box = (-0.25526092 -0.25526092 -0.25526092) to (3.7478043 3.7478043 3.7478043) with tilt (-1.6623838e-16 -3.7769462e-18 -1.1874912e-18) triclinic box = (-0.25526092 -0.25526092 -0.25526092) to (3.7478043 3.7478043 3.7478043) with tilt (-1.6623838e-16 -3.7778947e-18 -1.1874912e-18) triclinic box = (-0.25526092 -0.25526092 -0.25526092) to (3.7478043 3.7478043 3.7478043) with tilt (-1.6623838e-16 -3.7778947e-18 -1.1877894e-18) 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) = 0.17774527 estimated absolute RMS force accuracy = 1.4918683e-05 estimated relative force accuracy = 1.0360452e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.116 | 9.116 | 9.116 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1471 1.1857182e-13 -1.7058741 7868.568 7868.568 7868.568 -9.1888224e-11 2.1279059e-10 1.7410498e-10 -1.7058741 7868.568 7868.568 7868.568 -9.1888224e-11 2.1279059e-10 1.7410498e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 4 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5642 ave 5642 max 5642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5642 Ave neighs/atom = 1410.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7868.5679830832486914 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 -0.25532500771317456767 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25532500771317456767 3.7487452077134948425 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25532500771317456767 3.7487452077134948425 y final -0.25532500771317451216 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25532500771317456767 3.7487452077134948425 y final -0.25532500771317451216 3.7487452077134948425 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25532500771317456767 3.7487452077134948425 y final -0.25532500771317451216 3.7487452077134948425 z final -0.25532500771317440114 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25532500771317456767 3.7487452077134948425 y final -0.25532500771317451216 3.7487452077134948425 z final -0.25532500771317440114 3.7487452077134948425 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25532500771317456767 3.7487452077134948425 y final -0.25532500771317451216 3.7487452077134948425 z final -0.25532500771317440114 3.7487452077134948425 xy final -1.6628011226178510032e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25532500771317456767 3.7487452077134948425 y final -0.25532500771317451216 3.7487452077134948425 z final -0.25532500771317440114 3.7487452077134948425 xy final -1.6628011226178510032e-16 xz final -3.7788432215081586618e-18 yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25532500771317456767 3.7487452077134948425 y final -0.25532500771317451216 3.7487452077134948425 z final -0.25532500771317440114 3.7487452077134948425 xy final -1.6628011226178510032e-16 xz final -3.7788432215081586618e-18 yz final -1.1880876023386055261e-18 remap Changing box ... triclinic box = (-0.25532501 -0.25526092 -0.25526092) to (3.7487452 3.7478043 3.7478043) with tilt (-1.6623838e-16 -3.7778947e-18 -1.1877894e-18) triclinic box = (-0.25532501 -0.25532501 -0.25526092) to (3.7487452 3.7487452 3.7478043) with tilt (-1.6623838e-16 -3.7778947e-18 -1.1877894e-18) triclinic box = (-0.25532501 -0.25532501 -0.25532501) to (3.7487452 3.7487452 3.7487452) with tilt (-1.6623838e-16 -3.7778947e-18 -1.1877894e-18) triclinic box = (-0.25532501 -0.25532501 -0.25532501) to (3.7487452 3.7487452 3.7487452) with tilt (-1.6628011e-16 -3.7778947e-18 -1.1877894e-18) triclinic box = (-0.25532501 -0.25532501 -0.25532501) to (3.7487452 3.7487452 3.7487452) with tilt (-1.6628011e-16 -3.7788432e-18 -1.1877894e-18) triclinic box = (-0.25532501 -0.25532501 -0.25532501) to (3.7487452 3.7487452 3.7487452) with tilt (-1.6628011e-16 -3.7788432e-18 -1.1880876e-18) 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) = 0.17774262 estimated absolute RMS force accuracy = 1.49183e-05 estimated relative force accuracy = 1.0360186e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.116 | 9.116 | 9.116 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1471 1.1624035e-13 -1.7059358 7629.5327 7629.5327 7629.5327 -1.1403745e-10 3.280857e-10 4.2936514e-10 -1.7059358 7629.5327 7629.5327 7629.5327 -1.1403745e-10 3.280857e-10 4.2936514e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 4 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5642 ave 5642 max 5642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5642 Ave neighs/atom = 1410.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7629.5327317143837718 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 -0.25538909531551223786 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25538909531551223786 3.7496861578158324768 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25538909531551223786 3.7496861578158324768 y final -0.25538909531551218235 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25538909531551223786 3.7496861578158324768 y final -0.25538909531551218235 3.7496861578158324768 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25538909531551223786 3.7496861578158324768 y final -0.25538909531551218235 3.7496861578158324768 z final -0.25538909531551207133 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25538909531551223786 3.7496861578158324768 y final -0.25538909531551218235 3.7496861578158324768 z final -0.25538909531551207133 3.7496861578158324768 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25538909531551223786 3.7496861578158324768 y final -0.25538909531551218235 3.7496861578158324768 z final -0.25538909531551207133 3.7496861578158324768 xy final -1.6632184923775441959e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25538909531551223786 3.7496861578158324768 y final -0.25538909531551218235 3.7496861578158324768 z final -0.25538909531551207133 3.7496861578158324768 xy final -1.6632184923775441959e-16 xz final -3.7797917263328342146e-18 yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25538909531551223786 3.7496861578158324768 y final -0.25538909531551218235 3.7496861578158324768 z final -0.25538909531551207133 3.7496861578158324768 xy final -1.6632184923775441959e-16 xz final -3.7797917263328342146e-18 yz final -1.188385817098228676e-18 remap Changing box ... triclinic box = (-0.2553891 -0.25532501 -0.25532501) to (3.7496862 3.7487452 3.7487452) with tilt (-1.6628011e-16 -3.7788432e-18 -1.1880876e-18) triclinic box = (-0.2553891 -0.2553891 -0.25532501) to (3.7496862 3.7496862 3.7487452) with tilt (-1.6628011e-16 -3.7788432e-18 -1.1880876e-18) triclinic box = (-0.2553891 -0.2553891 -0.2553891) to (3.7496862 3.7496862 3.7496862) with tilt (-1.6628011e-16 -3.7788432e-18 -1.1880876e-18) triclinic box = (-0.2553891 -0.2553891 -0.2553891) to (3.7496862 3.7496862 3.7496862) with tilt (-1.6632185e-16 -3.7788432e-18 -1.1880876e-18) triclinic box = (-0.2553891 -0.2553891 -0.2553891) to (3.7496862 3.7496862 3.7496862) with tilt (-1.6632185e-16 -3.7797917e-18 -1.1880876e-18) triclinic box = (-0.2553891 -0.2553891 -0.2553891) to (3.7496862 3.7496862 3.7496862) with tilt (-1.6632185e-16 -3.7797917e-18 -1.1883858e-18) 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) = 0.17773997 estimated absolute RMS force accuracy = 1.4917916e-05 estimated relative force accuracy = 1.0359919e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.116 | 9.116 | 9.116 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1471 1.1446399e-13 -1.7059891 7391.9655 7391.9655 7391.9655 -1.2876472e-10 -6.7441912e-10 -6.4787548e-10 -1.7059891 7391.9655 7391.9655 7391.9655 -1.2876472e-10 -6.7441912e-10 -6.4787548e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 4 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5642 ave 5642 max 5642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5642 Ave neighs/atom = 1410.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7391.9654719654563451 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 -0.25545318291784990805 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25545318291784990805 3.7506271079181705552 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25545318291784990805 3.7506271079181705552 y final -0.25545318291784985254 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25545318291784990805 3.7506271079181705552 y final -0.25545318291784985254 3.7506271079181705552 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25545318291784990805 3.7506271079181705552 y final -0.25545318291784985254 3.7506271079181705552 z final -0.25545318291784974152 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25545318291784990805 3.7506271079181705552 y final -0.25545318291784985254 3.7506271079181705552 z final -0.25545318291784974152 3.7506271079181705552 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25545318291784990805 3.7506271079181705552 y final -0.25545318291784985254 3.7506271079181705552 z final -0.25545318291784974152 3.7506271079181705552 xy final -1.663635862137237635e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25545318291784990805 3.7506271079181705552 y final -0.25545318291784985254 3.7506271079181705552 z final -0.25545318291784974152 3.7506271079181705552 xy final -1.663635862137237635e-16 xz final -3.7807402311575105377e-18 yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25545318291784990805 3.7506271079181705552 y final -0.25545318291784985254 3.7506271079181705552 z final -0.25545318291784974152 3.7506271079181705552 xy final -1.663635862137237635e-16 xz final -3.7807402311575105377e-18 yz final -1.1886840318578520185e-18 remap Changing box ... triclinic box = (-0.25545318 -0.2553891 -0.2553891) to (3.7506271 3.7496862 3.7496862) with tilt (-1.6632185e-16 -3.7797917e-18 -1.1883858e-18) triclinic box = (-0.25545318 -0.25545318 -0.2553891) to (3.7506271 3.7506271 3.7496862) with tilt (-1.6632185e-16 -3.7797917e-18 -1.1883858e-18) triclinic box = (-0.25545318 -0.25545318 -0.25545318) to (3.7506271 3.7506271 3.7506271) with tilt (-1.6632185e-16 -3.7797917e-18 -1.1883858e-18) triclinic box = (-0.25545318 -0.25545318 -0.25545318) to (3.7506271 3.7506271 3.7506271) with tilt (-1.6636359e-16 -3.7797917e-18 -1.1883858e-18) triclinic box = (-0.25545318 -0.25545318 -0.25545318) to (3.7506271 3.7506271 3.7506271) with tilt (-1.6636359e-16 -3.7807402e-18 -1.1883858e-18) triclinic box = (-0.25545318 -0.25545318 -0.25545318) to (3.7506271 3.7506271 3.7506271) with tilt (-1.6636359e-16 -3.7807402e-18 -1.188684e-18) 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) = 0.17773732 estimated absolute RMS force accuracy = 1.4917533e-05 estimated relative force accuracy = 1.0359653e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.116 | 9.116 | 9.116 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1471 1.1857182e-13 -1.7060433 7155.5715 7155.5715 7155.5715 -6.3042781e-12 5.0058518e-10 6.2664046e-10 -1.7060433 7155.5715 7155.5715 7155.5715 -6.3042781e-12 5.0058518e-10 6.2664046e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 4 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5642 ave 5642 max 5642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5642 Ave neighs/atom = 1410.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7155.5714530988461775 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 -0.25551727052018752273 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25551727052018752273 3.7515680580205081895 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25551727052018752273 3.7515680580205081895 y final -0.25551727052018746722 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25551727052018752273 3.7515680580205081895 y final -0.25551727052018746722 3.7515680580205081895 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25551727052018752273 3.7515680580205081895 y final -0.25551727052018746722 3.7515680580205081895 z final -0.2555172705201873562 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25551727052018752273 3.7515680580205081895 y final -0.25551727052018746722 3.7515680580205081895 z final -0.2555172705201873562 3.7515680580205081895 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25551727052018752273 3.7515680580205081895 y final -0.25551727052018746722 3.7515680580205081895 z final -0.2555172705201873562 3.7515680580205081895 xy final -1.6640532318969308276e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25551727052018752273 3.7515680580205081895 y final -0.25551727052018746722 3.7515680580205081895 z final -0.2555172705201873562 3.7515680580205081895 xy final -1.6640532318969308276e-16 xz final -3.7816887359821860905e-18 yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25551727052018752273 3.7515680580205081895 y final -0.25551727052018746722 3.7515680580205081895 z final -0.2555172705201873562 3.7515680580205081895 xy final -1.6640532318969308276e-16 xz final -3.7816887359821860905e-18 yz final -1.1889822466174751684e-18 remap Changing box ... triclinic box = (-0.25551727 -0.25545318 -0.25545318) to (3.7515681 3.7506271 3.7506271) with tilt (-1.6636359e-16 -3.7807402e-18 -1.188684e-18) triclinic box = (-0.25551727 -0.25551727 -0.25545318) to (3.7515681 3.7515681 3.7506271) with tilt (-1.6636359e-16 -3.7807402e-18 -1.188684e-18) triclinic box = (-0.25551727 -0.25551727 -0.25551727) to (3.7515681 3.7515681 3.7515681) with tilt (-1.6636359e-16 -3.7807402e-18 -1.188684e-18) triclinic box = (-0.25551727 -0.25551727 -0.25551727) to (3.7515681 3.7515681 3.7515681) with tilt (-1.6640532e-16 -3.7807402e-18 -1.188684e-18) triclinic box = (-0.25551727 -0.25551727 -0.25551727) to (3.7515681 3.7515681 3.7515681) with tilt (-1.6640532e-16 -3.7816887e-18 -1.188684e-18) triclinic box = (-0.25551727 -0.25551727 -0.25551727) to (3.7515681 3.7515681 3.7515681) with tilt (-1.6640532e-16 -3.7816887e-18 -1.1889822e-18) 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) = 0.17773468 estimated absolute RMS force accuracy = 1.491715e-05 estimated relative force accuracy = 1.0359388e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.116 | 9.116 | 9.116 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1471 1.1790569e-13 -1.706098 6920.3096 6920.3096 6920.3096 1.2791499e-10 7.2392091e-10 7.0752592e-10 -1.706098 6920.3096 6920.3096 6920.3096 1.2791499e-10 7.2392091e-10 7.0752592e-10 Loop time of 4.01e-07 on 1 procs for 0 steps with 4 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5642 ave 5642 max 5642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5642 Ave neighs/atom = 1410.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6920.3095628903120087 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 -0.25558135812252519292 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25558135812252519292 3.7525090081228458239 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25558135812252519292 3.7525090081228458239 y final -0.25558135812252513741 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25558135812252519292 3.7525090081228458239 y final -0.25558135812252513741 3.7525090081228458239 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25558135812252519292 3.7525090081228458239 y final -0.25558135812252513741 3.7525090081228458239 z final -0.25558135812252502639 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25558135812252519292 3.7525090081228458239 y final -0.25558135812252513741 3.7525090081228458239 z final -0.25558135812252502639 3.7525090081228458239 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25558135812252519292 3.7525090081228458239 y final -0.25558135812252513741 3.7525090081228458239 z final -0.25558135812252502639 3.7525090081228458239 xy final -1.6644706016566240203e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25558135812252519292 3.7525090081228458239 y final -0.25558135812252513741 3.7525090081228458239 z final -0.25558135812252502639 3.7525090081228458239 xy final -1.6644706016566240203e-16 xz final -3.7826372408068616432e-18 yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25558135812252519292 3.7525090081228458239 y final -0.25558135812252513741 3.7525090081228458239 z final -0.25558135812252502639 3.7525090081228458239 xy final -1.6644706016566240203e-16 xz final -3.7826372408068616432e-18 yz final -1.1892804613770981257e-18 remap Changing box ... triclinic box = (-0.25558136 -0.25551727 -0.25551727) to (3.752509 3.7515681 3.7515681) with tilt (-1.6640532e-16 -3.7816887e-18 -1.1889822e-18) triclinic box = (-0.25558136 -0.25558136 -0.25551727) to (3.752509 3.752509 3.7515681) with tilt (-1.6640532e-16 -3.7816887e-18 -1.1889822e-18) triclinic box = (-0.25558136 -0.25558136 -0.25558136) to (3.752509 3.752509 3.752509) with tilt (-1.6640532e-16 -3.7816887e-18 -1.1889822e-18) triclinic box = (-0.25558136 -0.25558136 -0.25558136) to (3.752509 3.752509 3.752509) with tilt (-1.6644706e-16 -3.7816887e-18 -1.1889822e-18) triclinic box = (-0.25558136 -0.25558136 -0.25558136) to (3.752509 3.752509 3.752509) with tilt (-1.6644706e-16 -3.7826372e-18 -1.1889822e-18) triclinic box = (-0.25558136 -0.25558136 -0.25558136) to (3.752509 3.752509 3.752509) with tilt (-1.6644706e-16 -3.7826372e-18 -1.1892805e-18) 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) = 0.17773203 estimated absolute RMS force accuracy = 1.4916768e-05 estimated relative force accuracy = 1.0359122e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.116 | 9.116 | 9.116 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1471 1.1390888e-13 -1.7061508 6686.0681 6686.0681 6686.0681 7.022094e-11 2.7058322e-10 3.5673874e-10 -1.7061508 6686.0681 6686.0681 6686.0681 7.022094e-11 2.7058322e-10 3.5673874e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5642 ave 5642 max 5642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5642 Ave neighs/atom = 1410.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6686.0681218787758553 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 -0.2556454457248628076 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.2556454457248628076 3.7534499582251834582 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.2556454457248628076 3.7534499582251834582 y final -0.25564544572486275209 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.2556454457248628076 3.7534499582251834582 y final -0.25564544572486275209 3.7534499582251834582 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.2556454457248628076 3.7534499582251834582 y final -0.25564544572486275209 3.7534499582251834582 z final -0.25564544572486264107 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.2556454457248628076 3.7534499582251834582 y final -0.25564544572486275209 3.7534499582251834582 z final -0.25564544572486264107 3.7534499582251834582 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.2556454457248628076 3.7534499582251834582 y final -0.25564544572486275209 3.7534499582251834582 z final -0.25564544572486264107 3.7534499582251834582 xy final -1.6648879714163172129e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.2556454457248628076 3.7534499582251834582 y final -0.25564544572486275209 3.7534499582251834582 z final -0.25564544572486264107 3.7534499582251834582 xy final -1.6648879714163172129e-16 xz final -3.783585745631537196e-18 yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.2556454457248628076 3.7534499582251834582 y final -0.25564544572486275209 3.7534499582251834582 z final -0.25564544572486264107 3.7534499582251834582 xy final -1.6648879714163172129e-16 xz final -3.783585745631537196e-18 yz final -1.1895786761367212756e-18 remap Changing box ... triclinic box = (-0.25564545 -0.25558136 -0.25558136) to (3.75345 3.752509 3.752509) with tilt (-1.6644706e-16 -3.7826372e-18 -1.1892805e-18) triclinic box = (-0.25564545 -0.25564545 -0.25558136) to (3.75345 3.75345 3.752509) with tilt (-1.6644706e-16 -3.7826372e-18 -1.1892805e-18) triclinic box = (-0.25564545 -0.25564545 -0.25564545) to (3.75345 3.75345 3.75345) with tilt (-1.6644706e-16 -3.7826372e-18 -1.1892805e-18) triclinic box = (-0.25564545 -0.25564545 -0.25564545) to (3.75345 3.75345 3.75345) with tilt (-1.664888e-16 -3.7826372e-18 -1.1892805e-18) triclinic box = (-0.25564545 -0.25564545 -0.25564545) to (3.75345 3.75345 3.75345) with tilt (-1.664888e-16 -3.7835857e-18 -1.1892805e-18) triclinic box = (-0.25564545 -0.25564545 -0.25564545) to (3.75345 3.75345 3.75345) with tilt (-1.664888e-16 -3.7835857e-18 -1.1895787e-18) 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) = 0.17772939 estimated absolute RMS force accuracy = 1.4916386e-05 estimated relative force accuracy = 1.0358857e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.116 | 9.116 | 9.116 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1471 1.130207e-13 -1.7061984 6453.3761 6453.3761 6453.3761 1.1918221e-10 6.9828898e-11 1.7520048e-11 -1.7061984 6453.3761 6453.3761 6453.3761 1.1918221e-10 6.9828898e-11 1.7520048e-11 Loop time of 4.2e-07 on 1 procs for 0 steps with 4 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5642 ave 5642 max 5642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5642 Ave neighs/atom = 1410.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6453.3761148114090247 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 -0.25570953332720047779 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25570953332720047779 3.7543909083275210925 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25570953332720047779 3.7543909083275210925 y final -0.25570953332720042228 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25570953332720047779 3.7543909083275210925 y final -0.25570953332720042228 3.7543909083275210925 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25570953332720047779 3.7543909083275210925 y final -0.25570953332720042228 3.7543909083275210925 z final -0.25570953332720031126 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25570953332720047779 3.7543909083275210925 y final -0.25570953332720042228 3.7543909083275210925 z final -0.25570953332720031126 3.7543909083275210925 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25570953332720047779 3.7543909083275210925 y final -0.25570953332720042228 3.7543909083275210925 z final -0.25570953332720031126 3.7543909083275210925 xy final -1.665305341176010652e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25570953332720047779 3.7543909083275210925 y final -0.25570953332720042228 3.7543909083275210925 z final -0.25570953332720031126 3.7543909083275210925 xy final -1.665305341176010652e-16 xz final -3.7845342504562135191e-18 yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25570953332720047779 3.7543909083275210925 y final -0.25570953332720042228 3.7543909083275210925 z final -0.25570953332720031126 3.7543909083275210925 xy final -1.665305341176010652e-16 xz final -3.7845342504562135191e-18 yz final -1.1898768908963446181e-18 remap Changing box ... triclinic box = (-0.25570953 -0.25564545 -0.25564545) to (3.7543909 3.75345 3.75345) with tilt (-1.664888e-16 -3.7835857e-18 -1.1895787e-18) triclinic box = (-0.25570953 -0.25570953 -0.25564545) to (3.7543909 3.7543909 3.75345) with tilt (-1.664888e-16 -3.7835857e-18 -1.1895787e-18) triclinic box = (-0.25570953 -0.25570953 -0.25570953) to (3.7543909 3.7543909 3.7543909) with tilt (-1.664888e-16 -3.7835857e-18 -1.1895787e-18) triclinic box = (-0.25570953 -0.25570953 -0.25570953) to (3.7543909 3.7543909 3.7543909) with tilt (-1.6653053e-16 -3.7835857e-18 -1.1895787e-18) triclinic box = (-0.25570953 -0.25570953 -0.25570953) to (3.7543909 3.7543909 3.7543909) with tilt (-1.6653053e-16 -3.7845343e-18 -1.1895787e-18) triclinic box = (-0.25570953 -0.25570953 -0.25570953) to (3.7543909 3.7543909 3.7543909) with tilt (-1.6653053e-16 -3.7845343e-18 -1.1898769e-18) 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) = 0.17772674 estimated absolute RMS force accuracy = 1.4916004e-05 estimated relative force accuracy = 1.0358592e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.116 | 9.116 | 9.116 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1471 1.140199e-13 -1.7062459 6221.72 6221.72 6221.72 1.8688039e-11 1.6819135e-11 -4.2747092e-11 -1.7062459 6221.72 6221.72 6221.72 1.8688039e-11 1.6819135e-11 -4.2747092e-11 Loop time of 4e-07 on 1 procs for 0 steps with 4 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 | | 4e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5642 ave 5642 max 5642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5642 Ave neighs/atom = 1410.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6221.7199961363448892 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 -0.25577362092953809247 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25577362092953809247 3.7553318584298587268 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25577362092953809247 3.7553318584298587268 y final -0.25577362092953803696 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25577362092953809247 3.7553318584298587268 y final -0.25577362092953803696 3.7553318584298587268 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25577362092953809247 3.7553318584298587268 y final -0.25577362092953803696 3.7553318584298587268 z final -0.25577362092953792594 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25577362092953809247 3.7553318584298587268 y final -0.25577362092953803696 3.7553318584298587268 z final -0.25577362092953792594 3.7553318584298587268 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25577362092953809247 3.7553318584298587268 y final -0.25577362092953803696 3.7553318584298587268 z final -0.25577362092953792594 3.7553318584298587268 xy final -1.6657227109357038447e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25577362092953809247 3.7553318584298587268 y final -0.25577362092953803696 3.7553318584298587268 z final -0.25577362092953792594 3.7553318584298587268 xy final -1.6657227109357038447e-16 xz final -3.7854827552808890718e-18 yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25577362092953809247 3.7553318584298587268 y final -0.25577362092953803696 3.7553318584298587268 z final -0.25577362092953792594 3.7553318584298587268 xy final -1.6657227109357038447e-16 xz final -3.7854827552808890718e-18 yz final -1.1901751056559675754e-18 remap Changing box ... triclinic box = (-0.25577362 -0.25570953 -0.25570953) to (3.7553319 3.7543909 3.7543909) with tilt (-1.6653053e-16 -3.7845343e-18 -1.1898769e-18) triclinic box = (-0.25577362 -0.25577362 -0.25570953) to (3.7553319 3.7553319 3.7543909) with tilt (-1.6653053e-16 -3.7845343e-18 -1.1898769e-18) triclinic box = (-0.25577362 -0.25577362 -0.25577362) to (3.7553319 3.7553319 3.7553319) with tilt (-1.6653053e-16 -3.7845343e-18 -1.1898769e-18) triclinic box = (-0.25577362 -0.25577362 -0.25577362) to (3.7553319 3.7553319 3.7553319) with tilt (-1.6657227e-16 -3.7845343e-18 -1.1898769e-18) triclinic box = (-0.25577362 -0.25577362 -0.25577362) to (3.7553319 3.7553319 3.7553319) with tilt (-1.6657227e-16 -3.7854828e-18 -1.1898769e-18) triclinic box = (-0.25577362 -0.25577362 -0.25577362) to (3.7553319 3.7553319 3.7553319) with tilt (-1.6657227e-16 -3.7854828e-18 -1.1901751e-18) 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) = 0.1777241 estimated absolute RMS force accuracy = 1.4915623e-05 estimated relative force accuracy = 1.0358327e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.116 | 9.116 | 9.116 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1471 1.1146639e-13 -1.7062931 5991.2255 5991.2255 5991.2255 -1.0184593e-11 -3.9066396e-12 1.5670761e-11 -1.7062931 5991.2255 5991.2255 5991.2255 -1.0184593e-11 -3.9066396e-12 1.5670761e-11 Loop time of 4.41e-07 on 1 procs for 0 steps with 4 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5642 ave 5642 max 5642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5642 Ave neighs/atom = 1410.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5991.2254573244308631 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 -0.25583770853187576266 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25583770853187576266 3.7562728085321963611 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25583770853187576266 3.7562728085321963611 y final -0.25583770853187570715 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25583770853187576266 3.7562728085321963611 y final -0.25583770853187570715 3.7562728085321963611 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25583770853187576266 3.7562728085321963611 y final -0.25583770853187570715 3.7562728085321963611 z final -0.25583770853187559613 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25583770853187576266 3.7562728085321963611 y final -0.25583770853187570715 3.7562728085321963611 z final -0.25583770853187559613 3.7562728085321963611 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25583770853187576266 3.7562728085321963611 y final -0.25583770853187570715 3.7562728085321963611 z final -0.25583770853187559613 3.7562728085321963611 xy final -1.6661400806953970373e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25583770853187576266 3.7562728085321963611 y final -0.25583770853187570715 3.7562728085321963611 z final -0.25583770853187559613 3.7562728085321963611 xy final -1.6661400806953970373e-16 xz final -3.7864312601055646246e-18 yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25583770853187576266 3.7562728085321963611 y final -0.25583770853187570715 3.7562728085321963611 z final -0.25583770853187559613 3.7562728085321963611 xy final -1.6661400806953970373e-16 xz final -3.7864312601055646246e-18 yz final -1.1904733204155907253e-18 remap Changing box ... triclinic box = (-0.25583771 -0.25577362 -0.25577362) to (3.7562728 3.7553319 3.7553319) with tilt (-1.6657227e-16 -3.7854828e-18 -1.1901751e-18) triclinic box = (-0.25583771 -0.25583771 -0.25577362) to (3.7562728 3.7562728 3.7553319) with tilt (-1.6657227e-16 -3.7854828e-18 -1.1901751e-18) triclinic box = (-0.25583771 -0.25583771 -0.25583771) to (3.7562728 3.7562728 3.7562728) with tilt (-1.6657227e-16 -3.7854828e-18 -1.1901751e-18) triclinic box = (-0.25583771 -0.25583771 -0.25583771) to (3.7562728 3.7562728 3.7562728) with tilt (-1.6661401e-16 -3.7854828e-18 -1.1901751e-18) triclinic box = (-0.25583771 -0.25583771 -0.25583771) to (3.7562728 3.7562728 3.7562728) with tilt (-1.6661401e-16 -3.7864313e-18 -1.1901751e-18) triclinic box = (-0.25583771 -0.25583771 -0.25583771) to (3.7562728 3.7562728 3.7562728) with tilt (-1.6661401e-16 -3.7864313e-18 -1.1904733e-18) 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) = 0.17772146 estimated absolute RMS force accuracy = 1.4915242e-05 estimated relative force accuracy = 1.0358063e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.116 | 9.116 | 9.116 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1471 1.1524115e-13 -1.7063399 5761.7572 5761.7572 5761.7572 -8.6730516e-11 -1.019486e-10 5.2717724e-11 -1.7063399 5761.7572 5761.7572 5761.7572 -8.6730516e-11 -1.019486e-10 5.2717724e-11 Loop time of 4.31e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5642 ave 5642 max 5642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5642 Ave neighs/atom = 1410.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5761.7571619162745264 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 -0.25590179613421337734 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25590179613421337734 3.7572137586345339955 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25590179613421337734 3.7572137586345339955 y final -0.25590179613421332183 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25590179613421337734 3.7572137586345339955 y final -0.25590179613421332183 3.7572137586345339955 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25590179613421337734 3.7572137586345339955 y final -0.25590179613421332183 3.7572137586345339955 z final -0.25590179613421321081 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25590179613421337734 3.7572137586345339955 y final -0.25590179613421332183 3.7572137586345339955 z final -0.25590179613421321081 3.7572137586345339955 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25590179613421337734 3.7572137586345339955 y final -0.25590179613421332183 3.7572137586345339955 z final -0.25590179613421321081 3.7572137586345339955 xy final -1.6665574504550902299e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25590179613421337734 3.7572137586345339955 y final -0.25590179613421332183 3.7572137586345339955 z final -0.25590179613421321081 3.7572137586345339955 xy final -1.6665574504550902299e-16 xz final -3.7873797649302401773e-18 yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25590179613421337734 3.7572137586345339955 y final -0.25590179613421332183 3.7572137586345339955 z final -0.25590179613421321081 3.7572137586345339955 xy final -1.6665574504550902299e-16 xz final -3.7873797649302401773e-18 yz final -1.1907715351752138752e-18 remap Changing box ... triclinic box = (-0.2559018 -0.25583771 -0.25583771) to (3.7572138 3.7562728 3.7562728) with tilt (-1.6661401e-16 -3.7864313e-18 -1.1904733e-18) triclinic box = (-0.2559018 -0.2559018 -0.25583771) to (3.7572138 3.7572138 3.7562728) with tilt (-1.6661401e-16 -3.7864313e-18 -1.1904733e-18) triclinic box = (-0.2559018 -0.2559018 -0.2559018) to (3.7572138 3.7572138 3.7572138) with tilt (-1.6661401e-16 -3.7864313e-18 -1.1904733e-18) triclinic box = (-0.2559018 -0.2559018 -0.2559018) to (3.7572138 3.7572138 3.7572138) with tilt (-1.6665575e-16 -3.7864313e-18 -1.1904733e-18) triclinic box = (-0.2559018 -0.2559018 -0.2559018) to (3.7572138 3.7572138 3.7572138) with tilt (-1.6665575e-16 -3.7873798e-18 -1.1904733e-18) triclinic box = (-0.2559018 -0.2559018 -0.2559018) to (3.7572138 3.7572138 3.7572138) with tilt (-1.6665575e-16 -3.7873798e-18 -1.1907715e-18) 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) = 0.17771881 estimated absolute RMS force accuracy = 1.4914862e-05 estimated relative force accuracy = 1.0357798e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.116 | 9.116 | 9.116 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1471 1.1213253e-13 -1.7063789 5533.8626 5533.8626 5533.8626 -3.3501594e-11 1.4450688e-10 1.9293274e-10 -1.7063789 5533.8626 5533.8626 5533.8626 -3.3501594e-11 1.4450688e-10 1.9293274e-10 Loop time of 4.2e-07 on 1 procs for 0 steps with 4 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5642 ave 5642 max 5642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5642 Ave neighs/atom = 1410.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5533.8625737310749173 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 -0.25596588373655104753 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25596588373655104753 3.7581547087368720739 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25596588373655104753 3.7581547087368720739 y final -0.25596588373655099202 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25596588373655104753 3.7581547087368720739 y final -0.25596588373655099202 3.7581547087368720739 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25596588373655104753 3.7581547087368720739 y final -0.25596588373655099202 3.7581547087368720739 z final -0.255965883736550881 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25596588373655104753 3.7581547087368720739 y final -0.25596588373655099202 3.7581547087368720739 z final -0.255965883736550881 3.7581547087368720739 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25596588373655104753 3.7581547087368720739 y final -0.25596588373655099202 3.7581547087368720739 z final -0.255965883736550881 3.7581547087368720739 xy final -1.6669748202147834226e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25596588373655104753 3.7581547087368720739 y final -0.25596588373655099202 3.7581547087368720739 z final -0.255965883736550881 3.7581547087368720739 xy final -1.6669748202147834226e-16 xz final -3.7883282697549165005e-18 yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25596588373655104753 3.7581547087368720739 y final -0.25596588373655099202 3.7581547087368720739 z final -0.255965883736550881 3.7581547087368720739 xy final -1.6669748202147834226e-16 xz final -3.7883282697549165005e-18 yz final -1.1910697499348372177e-18 remap Changing box ... triclinic box = (-0.25596588 -0.2559018 -0.2559018) to (3.7581547 3.7572138 3.7572138) with tilt (-1.6665575e-16 -3.7873798e-18 -1.1907715e-18) triclinic box = (-0.25596588 -0.25596588 -0.2559018) to (3.7581547 3.7581547 3.7572138) with tilt (-1.6665575e-16 -3.7873798e-18 -1.1907715e-18) triclinic box = (-0.25596588 -0.25596588 -0.25596588) to (3.7581547 3.7581547 3.7581547) with tilt (-1.6665575e-16 -3.7873798e-18 -1.1907715e-18) triclinic box = (-0.25596588 -0.25596588 -0.25596588) to (3.7581547 3.7581547 3.7581547) with tilt (-1.6669748e-16 -3.7873798e-18 -1.1907715e-18) triclinic box = (-0.25596588 -0.25596588 -0.25596588) to (3.7581547 3.7581547 3.7581547) with tilt (-1.6669748e-16 -3.7883283e-18 -1.1907715e-18) triclinic box = (-0.25596588 -0.25596588 -0.25596588) to (3.7581547 3.7581547 3.7581547) with tilt (-1.6669748e-16 -3.7883283e-18 -1.1910697e-18) 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) = 0.17771617 estimated absolute RMS force accuracy = 1.4914482e-05 estimated relative force accuracy = 1.0357534e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.116 | 9.116 | 9.116 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1471 1.2034818e-13 -1.7064188 5307.1009 5307.1009 5307.1009 -7.641533e-11 2.3077726e-10 2.6591651e-10 -1.7064188 5307.1009 5307.1009 5307.1009 -7.641533e-11 2.3077726e-10 2.6591651e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 4 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5642 ave 5642 max 5642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5642 Ave neighs/atom = 1410.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5307.1009418399271453 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 -0.25602997133888866221 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25602997133888866221 3.7590956588392097082 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25602997133888866221 3.7590956588392097082 y final -0.2560299713388886067 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25602997133888866221 3.7590956588392097082 y final -0.2560299713388886067 3.7590956588392097082 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25602997133888866221 3.7590956588392097082 y final -0.2560299713388886067 3.7590956588392097082 z final -0.25602997133888849568 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25602997133888866221 3.7590956588392097082 y final -0.2560299713388886067 3.7590956588392097082 z final -0.25602997133888849568 3.7590956588392097082 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25602997133888866221 3.7590956588392097082 y final -0.2560299713388886067 3.7590956588392097082 z final -0.25602997133888849568 3.7590956588392097082 xy final -1.6673921899744766152e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25602997133888866221 3.7590956588392097082 y final -0.2560299713388886067 3.7590956588392097082 z final -0.25602997133888849568 3.7590956588392097082 xy final -1.6673921899744766152e-16 xz final -3.7892767745795920532e-18 yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25602997133888866221 3.7590956588392097082 y final -0.2560299713388886067 3.7590956588392097082 z final -0.25602997133888849568 3.7590956588392097082 xy final -1.6673921899744766152e-16 xz final -3.7892767745795920532e-18 yz final -1.191367964694460175e-18 remap Changing box ... triclinic box = (-0.25602997 -0.25596588 -0.25596588) to (3.7590957 3.7581547 3.7581547) with tilt (-1.6669748e-16 -3.7883283e-18 -1.1910697e-18) triclinic box = (-0.25602997 -0.25602997 -0.25596588) to (3.7590957 3.7590957 3.7581547) with tilt (-1.6669748e-16 -3.7883283e-18 -1.1910697e-18) triclinic box = (-0.25602997 -0.25602997 -0.25602997) to (3.7590957 3.7590957 3.7590957) with tilt (-1.6669748e-16 -3.7883283e-18 -1.1910697e-18) triclinic box = (-0.25602997 -0.25602997 -0.25602997) to (3.7590957 3.7590957 3.7590957) with tilt (-1.6673922e-16 -3.7883283e-18 -1.1910697e-18) triclinic box = (-0.25602997 -0.25602997 -0.25602997) to (3.7590957 3.7590957 3.7590957) with tilt (-1.6673922e-16 -3.7892768e-18 -1.1910697e-18) triclinic box = (-0.25602997 -0.25602997 -0.25602997) to (3.7590957 3.7590957 3.7590957) with tilt (-1.6673922e-16 -3.7892768e-18 -1.191368e-18) 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) = 0.17771353 estimated absolute RMS force accuracy = 1.4914102e-05 estimated relative force accuracy = 1.0357271e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.116 | 9.116 | 9.116 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1471 1.1035617e-13 -1.7064625 5080.9343 5080.9343 5080.9343 -3.9661704e-11 -7.3863445e-10 -7.3692137e-10 -1.7064625 5080.9343 5080.9343 5080.9343 -3.9661704e-11 -7.3863445e-10 -7.3692137e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 4 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5642 ave 5642 max 5642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5642 Ave neighs/atom = 1410.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5080.9343317016318906 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 -0.2560940589412263324 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.2560940589412263324 3.7600366089415473425 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.2560940589412263324 3.7600366089415473425 y final -0.25609405894122627689 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.2560940589412263324 3.7600366089415473425 y final -0.25609405894122627689 3.7600366089415473425 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.2560940589412263324 3.7600366089415473425 y final -0.25609405894122627689 3.7600366089415473425 z final -0.25609405894122616587 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.2560940589412263324 3.7600366089415473425 y final -0.25609405894122627689 3.7600366089415473425 z final -0.25609405894122616587 3.7600366089415473425 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.2560940589412263324 3.7600366089415473425 y final -0.25609405894122627689 3.7600366089415473425 z final -0.25609405894122616587 3.7600366089415473425 xy final -1.6678095597341698078e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.2560940589412263324 3.7600366089415473425 y final -0.25609405894122627689 3.7600366089415473425 z final -0.25609405894122616587 3.7600366089415473425 xy final -1.6678095597341698078e-16 xz final -3.790225279404267606e-18 yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.2560940589412263324 3.7600366089415473425 y final -0.25609405894122627689 3.7600366089415473425 z final -0.25609405894122616587 3.7600366089415473425 xy final -1.6678095597341698078e-16 xz final -3.790225279404267606e-18 yz final -1.1916661794540833249e-18 remap Changing box ... triclinic box = (-0.25609406 -0.25602997 -0.25602997) to (3.7600366 3.7590957 3.7590957) with tilt (-1.6673922e-16 -3.7892768e-18 -1.191368e-18) triclinic box = (-0.25609406 -0.25609406 -0.25602997) to (3.7600366 3.7600366 3.7590957) with tilt (-1.6673922e-16 -3.7892768e-18 -1.191368e-18) triclinic box = (-0.25609406 -0.25609406 -0.25609406) to (3.7600366 3.7600366 3.7600366) with tilt (-1.6673922e-16 -3.7892768e-18 -1.191368e-18) triclinic box = (-0.25609406 -0.25609406 -0.25609406) to (3.7600366 3.7600366 3.7600366) with tilt (-1.6678096e-16 -3.7892768e-18 -1.191368e-18) triclinic box = (-0.25609406 -0.25609406 -0.25609406) to (3.7600366 3.7600366 3.7600366) with tilt (-1.6678096e-16 -3.7902253e-18 -1.191368e-18) triclinic box = (-0.25609406 -0.25609406 -0.25609406) to (3.7600366 3.7600366 3.7600366) with tilt (-1.6678096e-16 -3.7902253e-18 -1.1916662e-18) 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) = 0.17771089 estimated absolute RMS force accuracy = 1.4913723e-05 estimated relative force accuracy = 1.0357007e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.116 | 9.116 | 9.116 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1471 1.1368684e-13 -1.706499 4856.4407 4856.4407 4856.4407 3.1635618e-11 3.5694411e-10 4.2632124e-10 -1.706499 4856.4407 4856.4407 4856.4407 3.1635618e-11 3.5694411e-10 4.2632124e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 4 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5642 ave 5642 max 5642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5642 Ave neighs/atom = 1410.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4856.4406607272139809 variable argminscale string $(v_currscale) variable argminscale string 0.99899999999999999911 variable argminstep string $(v_stepnum) variable argminstep string -4 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 -0.25615814654356394708 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25615814654356394708 3.7609775590438849768 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25615814654356394708 3.7609775590438849768 y final -0.25615814654356389157 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25615814654356394708 3.7609775590438849768 y final -0.25615814654356389157 3.7609775590438849768 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25615814654356394708 3.7609775590438849768 y final -0.25615814654356389157 3.7609775590438849768 z final -0.25615814654356378055 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25615814654356394708 3.7609775590438849768 y final -0.25615814654356389157 3.7609775590438849768 z final -0.25615814654356378055 3.7609775590438849768 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25615814654356394708 3.7609775590438849768 y final -0.25615814654356389157 3.7609775590438849768 z final -0.25615814654356378055 3.7609775590438849768 xy final -1.6682269294938630004e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25615814654356394708 3.7609775590438849768 y final -0.25615814654356389157 3.7609775590438849768 z final -0.25615814654356378055 3.7609775590438849768 xy final -1.6682269294938630004e-16 xz final -3.7911737842289431587e-18 yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25615814654356394708 3.7609775590438849768 y final -0.25615814654356389157 3.7609775590438849768 z final -0.25615814654356378055 3.7609775590438849768 xy final -1.6682269294938630004e-16 xz final -3.7911737842289431587e-18 yz final -1.1919643942137064748e-18 remap Changing box ... triclinic box = (-0.25615815 -0.25609406 -0.25609406) to (3.7609776 3.7600366 3.7600366) with tilt (-1.6678096e-16 -3.7902253e-18 -1.1916662e-18) triclinic box = (-0.25615815 -0.25615815 -0.25609406) to (3.7609776 3.7609776 3.7600366) with tilt (-1.6678096e-16 -3.7902253e-18 -1.1916662e-18) triclinic box = (-0.25615815 -0.25615815 -0.25615815) to (3.7609776 3.7609776 3.7609776) with tilt (-1.6678096e-16 -3.7902253e-18 -1.1916662e-18) triclinic box = (-0.25615815 -0.25615815 -0.25615815) to (3.7609776 3.7609776 3.7609776) with tilt (-1.6682269e-16 -3.7902253e-18 -1.1916662e-18) triclinic box = (-0.25615815 -0.25615815 -0.25615815) to (3.7609776 3.7609776 3.7609776) with tilt (-1.6682269e-16 -3.7911738e-18 -1.1916662e-18) triclinic box = (-0.25615815 -0.25615815 -0.25615815) to (3.7609776 3.7609776 3.7609776) with tilt (-1.6682269e-16 -3.7911738e-18 -1.1919644e-18) 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) = 0.17770825 estimated absolute RMS force accuracy = 1.4913344e-05 estimated relative force accuracy = 1.0356744e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.116 | 9.116 | 9.116 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1471 1.130207e-13 -1.7065322 4633.1739 4633.1739 4633.1739 -1.0811525e-11 1.0822849e-11 8.098832e-11 -1.7065322 4633.1739 4633.1739 4633.1739 -1.0811525e-11 1.0822849e-11 8.098832e-11 Loop time of 4.4e-07 on 1 procs for 0 steps with 4 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5450 Ave neighs/atom = 1362.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4633.1739016496003387 variable argminscale string $(v_currscale) variable argminscale string 0.99924999999999997158 variable argminstep string $(v_stepnum) variable argminstep string -3 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 -0.25622223414590161727 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25622223414590161727 3.7619185091462230552 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25622223414590161727 3.7619185091462230552 y final -0.25622223414590156176 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25622223414590161727 3.7619185091462230552 y final -0.25622223414590156176 3.7619185091462230552 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25622223414590161727 3.7619185091462230552 y final -0.25622223414590156176 3.7619185091462230552 z final -0.25622223414590145074 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25622223414590161727 3.7619185091462230552 y final -0.25622223414590156176 3.7619185091462230552 z final -0.25622223414590145074 3.7619185091462230552 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25622223414590161727 3.7619185091462230552 y final -0.25622223414590156176 3.7619185091462230552 z final -0.25622223414590145074 3.7619185091462230552 xy final -1.6686442992535564396e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25622223414590161727 3.7619185091462230552 y final -0.25622223414590156176 3.7619185091462230552 z final -0.25622223414590145074 3.7619185091462230552 xy final -1.6686442992535564396e-16 xz final -3.7921222890536194818e-18 yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25622223414590161727 3.7619185091462230552 y final -0.25622223414590156176 3.7619185091462230552 z final -0.25622223414590145074 3.7619185091462230552 xy final -1.6686442992535564396e-16 xz final -3.7921222890536194818e-18 yz final -1.1922626089733296247e-18 remap Changing box ... triclinic box = (-0.25622223 -0.25615815 -0.25615815) to (3.7619185 3.7609776 3.7609776) with tilt (-1.6682269e-16 -3.7911738e-18 -1.1919644e-18) triclinic box = (-0.25622223 -0.25622223 -0.25615815) to (3.7619185 3.7619185 3.7609776) with tilt (-1.6682269e-16 -3.7911738e-18 -1.1919644e-18) triclinic box = (-0.25622223 -0.25622223 -0.25622223) to (3.7619185 3.7619185 3.7619185) with tilt (-1.6682269e-16 -3.7911738e-18 -1.1919644e-18) triclinic box = (-0.25622223 -0.25622223 -0.25622223) to (3.7619185 3.7619185 3.7619185) with tilt (-1.6686443e-16 -3.7911738e-18 -1.1919644e-18) triclinic box = (-0.25622223 -0.25622223 -0.25622223) to (3.7619185 3.7619185 3.7619185) with tilt (-1.6686443e-16 -3.7921223e-18 -1.1919644e-18) triclinic box = (-0.25622223 -0.25622223 -0.25622223) to (3.7619185 3.7619185 3.7619185) with tilt (-1.6686443e-16 -3.7921223e-18 -1.1922626e-18) 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) = 0.17770561 estimated absolute RMS force accuracy = 1.4912965e-05 estimated relative force accuracy = 1.0356481e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.116 | 9.116 | 9.116 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1471 1.1268764e-13 -1.7065681 4410.6922 4410.6922 4410.6922 1.1699181e-10 -1.0157242e-10 -2.3880207e-10 -1.7065681 4410.6922 4410.6922 4410.6922 1.1699181e-10 -1.0157242e-10 -2.3880207e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 4 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5450 Ave neighs/atom = 1362.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4410.6921562386933147 variable argminscale string $(v_currscale) variable argminscale string 0.99950000000000005507 variable argminstep string $(v_stepnum) variable argminstep string -2 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 -0.25628632174823928747 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25628632174823928747 3.7628594592485606896 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25628632174823928747 3.7628594592485606896 y final -0.25628632174823923195 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25628632174823928747 3.7628594592485606896 y final -0.25628632174823923195 3.7628594592485606896 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25628632174823928747 3.7628594592485606896 y final -0.25628632174823923195 3.7628594592485606896 z final -0.25628632174823912093 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25628632174823928747 3.7628594592485606896 y final -0.25628632174823923195 3.7628594592485606896 z final -0.25628632174823912093 3.7628594592485606896 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25628632174823928747 3.7628594592485606896 y final -0.25628632174823923195 3.7628594592485606896 z final -0.25628632174823912093 3.7628594592485606896 xy final -1.6690616690132496322e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25628632174823928747 3.7628594592485606896 y final -0.25628632174823923195 3.7628594592485606896 z final -0.25628632174823912093 3.7628594592485606896 xy final -1.6690616690132496322e-16 xz final -3.7930707938782950346e-18 yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25628632174823928747 3.7628594592485606896 y final -0.25628632174823923195 3.7628594592485606896 z final -0.25628632174823912093 3.7628594592485606896 xy final -1.6690616690132496322e-16 xz final -3.7930707938782950346e-18 yz final -1.1925608237329527746e-18 remap Changing box ... triclinic box = (-0.25628632 -0.25622223 -0.25622223) to (3.7628595 3.7619185 3.7619185) with tilt (-1.6686443e-16 -3.7921223e-18 -1.1922626e-18) triclinic box = (-0.25628632 -0.25628632 -0.25622223) to (3.7628595 3.7628595 3.7619185) with tilt (-1.6686443e-16 -3.7921223e-18 -1.1922626e-18) triclinic box = (-0.25628632 -0.25628632 -0.25628632) to (3.7628595 3.7628595 3.7628595) with tilt (-1.6686443e-16 -3.7921223e-18 -1.1922626e-18) triclinic box = (-0.25628632 -0.25628632 -0.25628632) to (3.7628595 3.7628595 3.7628595) with tilt (-1.6690617e-16 -3.7921223e-18 -1.1922626e-18) triclinic box = (-0.25628632 -0.25628632 -0.25628632) to (3.7628595 3.7628595 3.7628595) with tilt (-1.6690617e-16 -3.7930708e-18 -1.1922626e-18) triclinic box = (-0.25628632 -0.25628632 -0.25628632) to (3.7628595 3.7628595 3.7628595) with tilt (-1.6690617e-16 -3.7930708e-18 -1.1925608e-18) 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) = 0.17770297 estimated absolute RMS force accuracy = 1.4912587e-05 estimated relative force accuracy = 1.0356219e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.116 | 9.116 | 9.116 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1471 1.130207e-13 -1.7066033 4189.4118 4189.4118 4189.4118 -1.4154513e-11 5.3904893e-10 6.1303598e-10 -1.7066033 4189.4118 4189.4118 4189.4118 -1.4154513e-11 5.3904893e-10 6.1303598e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 4 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5450 Ave neighs/atom = 1362.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4189.4118109231767448 variable argminscale string $(v_currscale) variable argminscale string 0.99975000000000002753 variable argminstep string $(v_stepnum) variable argminstep string -1 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 -0.25635040935057690215 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25635040935057690215 3.7638004093508983239 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25635040935057690215 3.7638004093508983239 y final -0.25635040935057684663 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25635040935057690215 3.7638004093508983239 y final -0.25635040935057684663 3.7638004093508983239 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25635040935057690215 3.7638004093508983239 y final -0.25635040935057684663 3.7638004093508983239 z final -0.25635040935057673561 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25635040935057690215 3.7638004093508983239 y final -0.25635040935057684663 3.7638004093508983239 z final -0.25635040935057673561 3.7638004093508983239 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25635040935057690215 3.7638004093508983239 y final -0.25635040935057684663 3.7638004093508983239 z final -0.25635040935057673561 3.7638004093508983239 xy final -1.6694790387729428248e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25635040935057690215 3.7638004093508983239 y final -0.25635040935057684663 3.7638004093508983239 z final -0.25635040935057673561 3.7638004093508983239 xy final -1.6694790387729428248e-16 xz final -3.7940192987029705873e-18 yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25635040935057690215 3.7638004093508983239 y final -0.25635040935057684663 3.7638004093508983239 z final -0.25635040935057673561 3.7638004093508983239 xy final -1.6694790387729428248e-16 xz final -3.7940192987029705873e-18 yz final -1.1928590384925759245e-18 remap Changing box ... triclinic box = (-0.25635041 -0.25628632 -0.25628632) to (3.7638004 3.7628595 3.7628595) with tilt (-1.6690617e-16 -3.7930708e-18 -1.1925608e-18) triclinic box = (-0.25635041 -0.25635041 -0.25628632) to (3.7638004 3.7638004 3.7628595) with tilt (-1.6690617e-16 -3.7930708e-18 -1.1925608e-18) triclinic box = (-0.25635041 -0.25635041 -0.25635041) to (3.7638004 3.7638004 3.7638004) with tilt (-1.6690617e-16 -3.7930708e-18 -1.1925608e-18) triclinic box = (-0.25635041 -0.25635041 -0.25635041) to (3.7638004 3.7638004 3.7638004) with tilt (-1.669479e-16 -3.7930708e-18 -1.1925608e-18) triclinic box = (-0.25635041 -0.25635041 -0.25635041) to (3.7638004 3.7638004 3.7638004) with tilt (-1.669479e-16 -3.7940193e-18 -1.1925608e-18) triclinic box = (-0.25635041 -0.25635041 -0.25635041) to (3.7638004 3.7638004 3.7638004) with tilt (-1.669479e-16 -3.7940193e-18 -1.192859e-18) 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) = 0.17770033 estimated absolute RMS force accuracy = 1.4912209e-05 estimated relative force accuracy = 1.0355956e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.116 | 9.116 | 9.116 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1471 1.1024515e-13 -1.7066322 3969.5385 3969.5385 3969.5385 -1.1842673e-10 2.1778523e-10 1.0468007e-10 -1.7066322 3969.5385 3969.5385 3969.5385 -1.1842673e-10 2.1778523e-10 1.0468007e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 4 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5450 Ave neighs/atom = 1362.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3969.5384868127516711 variable argminscale string $(v_currscale) variable argminscale string 1 variable argminstep string $(v_stepnum) variable argminstep string 0 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 -0.25641449695291457234 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25641449695291457234 3.7647413594532364023 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25641449695291457234 3.7647413594532364023 y final -0.25641449695291451683 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25641449695291457234 3.7647413594532364023 y final -0.25641449695291451683 3.7647413594532364023 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25641449695291457234 3.7647413594532364023 y final -0.25641449695291451683 3.7647413594532364023 z final -0.2564144969529144058 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25641449695291457234 3.7647413594532364023 y final -0.25641449695291451683 3.7647413594532364023 z final -0.2564144969529144058 3.7647413594532364023 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25641449695291457234 3.7647413594532364023 y final -0.25641449695291451683 3.7647413594532364023 z final -0.2564144969529144058 3.7647413594532364023 xy final -1.669896408532636264e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25641449695291457234 3.7647413594532364023 y final -0.25641449695291451683 3.7647413594532364023 z final -0.2564144969529144058 3.7647413594532364023 xy final -1.669896408532636264e-16 xz final -3.7949678035276469105e-18 yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25641449695291457234 3.7647413594532364023 y final -0.25641449695291451683 3.7647413594532364023 z final -0.2564144969529144058 3.7647413594532364023 xy final -1.669896408532636264e-16 xz final -3.7949678035276469105e-18 yz final -1.1931572532521990744e-18 remap Changing box ... triclinic box = (-0.2564145 -0.25635041 -0.25635041) to (3.7647414 3.7638004 3.7638004) with tilt (-1.669479e-16 -3.7940193e-18 -1.192859e-18) triclinic box = (-0.2564145 -0.2564145 -0.25635041) to (3.7647414 3.7647414 3.7638004) with tilt (-1.669479e-16 -3.7940193e-18 -1.192859e-18) triclinic box = (-0.2564145 -0.2564145 -0.2564145) to (3.7647414 3.7647414 3.7647414) with tilt (-1.669479e-16 -3.7940193e-18 -1.192859e-18) triclinic box = (-0.2564145 -0.2564145 -0.2564145) to (3.7647414 3.7647414 3.7647414) with tilt (-1.6698964e-16 -3.7940193e-18 -1.192859e-18) triclinic box = (-0.2564145 -0.2564145 -0.2564145) to (3.7647414 3.7647414 3.7647414) with tilt (-1.6698964e-16 -3.7949678e-18 -1.192859e-18) triclinic box = (-0.2564145 -0.2564145 -0.2564145) to (3.7647414 3.7647414 3.7647414) with tilt (-1.6698964e-16 -3.7949678e-18 -1.1931573e-18) 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) = 0.1776977 estimated absolute RMS force accuracy = 1.4911832e-05 estimated relative force accuracy = 1.0355694e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.116 | 9.116 | 9.116 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1471 1.080247e-13 -1.7066526 3756.794 3756.794 3756.794 -1.1960143e-10 -6.8029947e-11 -1.5502635e-10 -1.7066526 3756.794 3756.794 3756.794 -1.1960143e-10 -6.8029947e-11 -1.5502635e-10 Loop time of 4.3e-07 on 1 procs for 0 steps with 4 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5450 Ave neighs/atom = 1362.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3756.794042687045021 variable argminscale string $(v_currscale) variable argminscale string 1.0002500000000000835 variable argminstep string $(v_stepnum) variable argminstep string 1 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 -0.25647858455525218702 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25647858455525218702 3.7656823095555735925 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25647858455525218702 3.7656823095555735925 y final -0.2564785845552521315 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25647858455525218702 3.7656823095555735925 y final -0.2564785845552521315 3.7656823095555735925 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25647858455525218702 3.7656823095555735925 y final -0.2564785845552521315 3.7656823095555735925 z final -0.25647858455525202048 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25647858455525218702 3.7656823095555735925 y final -0.2564785845552521315 3.7656823095555735925 z final -0.25647858455525202048 3.7656823095555735925 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25647858455525218702 3.7656823095555735925 y final -0.2564785845552521315 3.7656823095555735925 z final -0.25647858455525202048 3.7656823095555735925 xy final -1.6703137782923292101e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25647858455525218702 3.7656823095555735925 y final -0.2564785845552521315 3.7656823095555735925 z final -0.25647858455525202048 3.7656823095555735925 xy final -1.6703137782923292101e-16 xz final -3.7959163083523216928e-18 yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25647858455525218702 3.7656823095555735925 y final -0.2564785845552521315 3.7656823095555735925 z final -0.25647858455525202048 3.7656823095555735925 xy final -1.6703137782923292101e-16 xz final -3.7959163083523216928e-18 yz final -1.1934554680118222243e-18 remap Changing box ... triclinic box = (-0.25647858 -0.2564145 -0.2564145) to (3.7656823 3.7647414 3.7647414) with tilt (-1.6698964e-16 -3.7949678e-18 -1.1931573e-18) triclinic box = (-0.25647858 -0.25647858 -0.2564145) to (3.7656823 3.7656823 3.7647414) with tilt (-1.6698964e-16 -3.7949678e-18 -1.1931573e-18) triclinic box = (-0.25647858 -0.25647858 -0.25647858) to (3.7656823 3.7656823 3.7656823) with tilt (-1.6698964e-16 -3.7949678e-18 -1.1931573e-18) triclinic box = (-0.25647858 -0.25647858 -0.25647858) to (3.7656823 3.7656823 3.7656823) with tilt (-1.6703138e-16 -3.7949678e-18 -1.1931573e-18) triclinic box = (-0.25647858 -0.25647858 -0.25647858) to (3.7656823 3.7656823 3.7656823) with tilt (-1.6703138e-16 -3.7959163e-18 -1.1931573e-18) triclinic box = (-0.25647858 -0.25647858 -0.25647858) to (3.7656823 3.7656823 3.7656823) with tilt (-1.6703138e-16 -3.7959163e-18 -1.1934555e-18) 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) = 0.17769506 estimated absolute RMS force accuracy = 1.4911455e-05 estimated relative force accuracy = 1.0355432e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.116 | 9.116 | 9.116 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1471 1.0791368e-13 -1.7066804 3538.9924 3538.9924 3538.9924 4.5949808e-11 -4.6825784e-11 -9.1153679e-11 -1.7066804 3538.9924 3538.9924 3538.9924 4.5949808e-11 -4.6825784e-11 -9.1153679e-11 Loop time of 4.51e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5450 Ave neighs/atom = 1362.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3538.9923898724314313 variable argminscale string $(v_currscale) variable argminscale string 1.0004999999999999449 variable argminstep string $(v_stepnum) variable argminstep string 2 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 -0.25654267215758985721 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25654267215758985721 3.7666232596579116709 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25654267215758985721 3.7666232596579116709 y final -0.2565426721575898017 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25654267215758985721 3.7666232596579116709 y final -0.2565426721575898017 3.7666232596579116709 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25654267215758985721 3.7666232596579116709 y final -0.2565426721575898017 3.7666232596579116709 z final -0.25654267215758969067 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25654267215758985721 3.7666232596579116709 y final -0.2565426721575898017 3.7666232596579116709 z final -0.25654267215758969067 3.7666232596579116709 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25654267215758985721 3.7666232596579116709 y final -0.2565426721575898017 3.7666232596579116709 z final -0.25654267215758969067 3.7666232596579116709 xy final -1.6707311480520226492e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25654267215758985721 3.7666232596579116709 y final -0.2565426721575898017 3.7666232596579116709 z final -0.25654267215758969067 3.7666232596579116709 xy final -1.6707311480520226492e-16 xz final -3.796864813176998016e-18 yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25654267215758985721 3.7666232596579116709 y final -0.2565426721575898017 3.7666232596579116709 z final -0.25654267215758969067 3.7666232596579116709 xy final -1.6707311480520226492e-16 xz final -3.796864813176998016e-18 yz final -1.1937536827714453742e-18 remap Changing box ... triclinic box = (-0.25654267 -0.25647858 -0.25647858) to (3.7666233 3.7656823 3.7656823) with tilt (-1.6703138e-16 -3.7959163e-18 -1.1934555e-18) triclinic box = (-0.25654267 -0.25654267 -0.25647858) to (3.7666233 3.7666233 3.7656823) with tilt (-1.6703138e-16 -3.7959163e-18 -1.1934555e-18) triclinic box = (-0.25654267 -0.25654267 -0.25654267) to (3.7666233 3.7666233 3.7666233) with tilt (-1.6703138e-16 -3.7959163e-18 -1.1934555e-18) triclinic box = (-0.25654267 -0.25654267 -0.25654267) to (3.7666233 3.7666233 3.7666233) with tilt (-1.6707311e-16 -3.7959163e-18 -1.1934555e-18) triclinic box = (-0.25654267 -0.25654267 -0.25654267) to (3.7666233 3.7666233 3.7666233) with tilt (-1.6707311e-16 -3.7968648e-18 -1.1934555e-18) triclinic box = (-0.25654267 -0.25654267 -0.25654267) to (3.7666233 3.7666233 3.7666233) with tilt (-1.6707311e-16 -3.7968648e-18 -1.1937537e-18) 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) = 0.17769242 estimated absolute RMS force accuracy = 1.4911078e-05 estimated relative force accuracy = 1.035517e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.116 | 9.116 | 9.116 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1471 1.110223e-13 -1.7067081 3322.291 3322.291 3322.291 4.8139513e-11 -4.5400059e-10 -5.4212321e-10 -1.7067081 3322.291 3322.291 3322.291 4.8139513e-11 -4.5400059e-10 -5.4212321e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 4 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5450 Ave neighs/atom = 1362.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3322.290991323745402 variable argminscale string $(v_currscale) variable argminscale string 1.0007500000000000284 variable argminstep string $(v_stepnum) variable argminstep string 3 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 -0.25660675975992747189 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25660675975992747189 3.7675642097602488612 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25660675975992747189 3.7675642097602488612 y final -0.25660675975992741638 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25660675975992747189 3.7675642097602488612 y final -0.25660675975992741638 3.7675642097602488612 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25660675975992747189 3.7675642097602488612 y final -0.25660675975992741638 3.7675642097602488612 z final -0.25660675975992730535 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25660675975992747189 3.7675642097602488612 y final -0.25660675975992741638 3.7675642097602488612 z final -0.25660675975992730535 3.7675642097602488612 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25660675975992747189 3.7675642097602488612 y final -0.25660675975992741638 3.7675642097602488612 z final -0.25660675975992730535 3.7675642097602488612 xy final -1.6711485178117155953e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25660675975992747189 3.7675642097602488612 y final -0.25660675975992741638 3.7675642097602488612 z final -0.25660675975992730535 3.7675642097602488612 xy final -1.6711485178117155953e-16 xz final -3.7978133180016727983e-18 yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25660675975992747189 3.7675642097602488612 y final -0.25660675975992741638 3.7675642097602488612 z final -0.25660675975992730535 3.7675642097602488612 xy final -1.6711485178117155953e-16 xz final -3.7978133180016727983e-18 yz final -1.1940518975310683316e-18 remap Changing box ... triclinic box = (-0.25660676 -0.25654267 -0.25654267) to (3.7675642 3.7666233 3.7666233) with tilt (-1.6707311e-16 -3.7968648e-18 -1.1937537e-18) triclinic box = (-0.25660676 -0.25660676 -0.25654267) to (3.7675642 3.7675642 3.7666233) with tilt (-1.6707311e-16 -3.7968648e-18 -1.1937537e-18) triclinic box = (-0.25660676 -0.25660676 -0.25660676) to (3.7675642 3.7675642 3.7675642) with tilt (-1.6707311e-16 -3.7968648e-18 -1.1937537e-18) triclinic box = (-0.25660676 -0.25660676 -0.25660676) to (3.7675642 3.7675642 3.7675642) with tilt (-1.6711485e-16 -3.7968648e-18 -1.1937537e-18) triclinic box = (-0.25660676 -0.25660676 -0.25660676) to (3.7675642 3.7675642 3.7675642) with tilt (-1.6711485e-16 -3.7978133e-18 -1.1937537e-18) triclinic box = (-0.25660676 -0.25660676 -0.25660676) to (3.7675642 3.7675642 3.7675642) with tilt (-1.6711485e-16 -3.7978133e-18 -1.1940519e-18) 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) = 0.17768979 estimated absolute RMS force accuracy = 1.4910702e-05 estimated relative force accuracy = 1.0354909e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.116 | 9.116 | 9.116 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1471 1.1313173e-13 -1.7067332 3106.5817 3106.5817 3106.5817 1.3267967e-10 7.0554483e-10 6.6827093e-10 -1.7067332 3106.5817 3106.5817 3106.5817 1.3267967e-10 7.0554483e-10 6.6827093e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 4 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5450 Ave neighs/atom = 1362.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3106.5816944524108294 variable argminscale string $(v_currscale) variable argminscale string 1.0009999999999998899 variable argminstep string $(v_stepnum) variable argminstep string 4 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 -0.25667084736226514208 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25667084736226514208 3.7685051598625869396 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25667084736226514208 3.7685051598625869396 y final -0.25667084736226508657 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25667084736226514208 3.7685051598625869396 y final -0.25667084736226508657 3.7685051598625869396 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25667084736226514208 3.7685051598625869396 y final -0.25667084736226508657 3.7685051598625869396 z final -0.25667084736226497554 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25667084736226514208 3.7685051598625869396 y final -0.25667084736226508657 3.7685051598625869396 z final -0.25667084736226497554 3.7685051598625869396 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25667084736226514208 3.7685051598625869396 y final -0.25667084736226508657 3.7685051598625869396 z final -0.25667084736226497554 3.7685051598625869396 xy final -1.6715658875714090345e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25667084736226514208 3.7685051598625869396 y final -0.25667084736226508657 3.7685051598625869396 z final -0.25667084736226497554 3.7685051598625869396 xy final -1.6715658875714090345e-16 xz final -3.7987618228263491215e-18 yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25667084736226514208 3.7685051598625869396 y final -0.25667084736226508657 3.7685051598625869396 z final -0.25667084736226497554 3.7685051598625869396 xy final -1.6715658875714090345e-16 xz final -3.7987618228263491215e-18 yz final -1.194350112290691674e-18 remap Changing box ... triclinic box = (-0.25667085 -0.25660676 -0.25660676) to (3.7685052 3.7675642 3.7675642) with tilt (-1.6711485e-16 -3.7978133e-18 -1.1940519e-18) triclinic box = (-0.25667085 -0.25667085 -0.25660676) to (3.7685052 3.7685052 3.7675642) with tilt (-1.6711485e-16 -3.7978133e-18 -1.1940519e-18) triclinic box = (-0.25667085 -0.25667085 -0.25667085) to (3.7685052 3.7685052 3.7685052) with tilt (-1.6711485e-16 -3.7978133e-18 -1.1940519e-18) triclinic box = (-0.25667085 -0.25667085 -0.25667085) to (3.7685052 3.7685052 3.7685052) with tilt (-1.6715659e-16 -3.7978133e-18 -1.1940519e-18) triclinic box = (-0.25667085 -0.25667085 -0.25667085) to (3.7685052 3.7685052 3.7685052) with tilt (-1.6715659e-16 -3.7987618e-18 -1.1940519e-18) triclinic box = (-0.25667085 -0.25667085 -0.25667085) to (3.7685052 3.7685052 3.7685052) with tilt (-1.6715659e-16 -3.7987618e-18 -1.1943501e-18) 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) = 0.17768715 estimated absolute RMS force accuracy = 1.4910326e-05 estimated relative force accuracy = 1.0354648e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.116 | 9.116 | 9.116 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1471 1.0647039e-13 -1.706753 2892.3959 2892.3959 2892.3959 2.3164544e-11 -1.0386239e-09 -1.0022638e-09 -1.706753 2892.3959 2892.3959 2892.3959 2.3164544e-11 -1.0386239e-09 -1.0022638e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 4 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5450 Ave neighs/atom = 1362.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2892.3958683743330766 variable argminscale string $(v_currscale) variable argminscale string 1.0012499999999999734 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 -0.25673493496460275676 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25673493496460275676 3.769446109964925018 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25673493496460275676 3.769446109964925018 y final -0.25673493496460270125 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25673493496460275676 3.769446109964925018 y final -0.25673493496460270125 3.769446109964925018 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25673493496460275676 3.769446109964925018 y final -0.25673493496460270125 3.769446109964925018 z final -0.25673493496460259022 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25673493496460275676 3.769446109964925018 y final -0.25673493496460270125 3.769446109964925018 z final -0.25673493496460259022 3.769446109964925018 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25673493496460275676 3.769446109964925018 y final -0.25673493496460270125 3.769446109964925018 z final -0.25673493496460259022 3.769446109964925018 xy final -1.6719832573311022271e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25673493496460275676 3.769446109964925018 y final -0.25673493496460270125 3.769446109964925018 z final -0.25673493496460259022 3.769446109964925018 xy final -1.6719832573311022271e-16 xz final -3.7997103276510254446e-18 yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25673493496460275676 3.769446109964925018 y final -0.25673493496460270125 3.769446109964925018 z final -0.25673493496460259022 3.769446109964925018 xy final -1.6719832573311022271e-16 xz final -3.7997103276510254446e-18 yz final -1.194648327050314824e-18 remap Changing box ... triclinic box = (-0.25673493 -0.25667085 -0.25667085) to (3.7694461 3.7685052 3.7685052) with tilt (-1.6715659e-16 -3.7987618e-18 -1.1943501e-18) triclinic box = (-0.25673493 -0.25673493 -0.25667085) to (3.7694461 3.7694461 3.7685052) with tilt (-1.6715659e-16 -3.7987618e-18 -1.1943501e-18) triclinic box = (-0.25673493 -0.25673493 -0.25673493) to (3.7694461 3.7694461 3.7694461) with tilt (-1.6715659e-16 -3.7987618e-18 -1.1943501e-18) triclinic box = (-0.25673493 -0.25673493 -0.25673493) to (3.7694461 3.7694461 3.7694461) with tilt (-1.6719833e-16 -3.7987618e-18 -1.1943501e-18) triclinic box = (-0.25673493 -0.25673493 -0.25673493) to (3.7694461 3.7694461 3.7694461) with tilt (-1.6719833e-16 -3.7997103e-18 -1.1943501e-18) triclinic box = (-0.25673493 -0.25673493 -0.25673493) to (3.7694461 3.7694461 3.7694461) with tilt (-1.6719833e-16 -3.7997103e-18 -1.1946483e-18) 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) = 0.17768452 estimated absolute RMS force accuracy = 1.490995e-05 estimated relative force accuracy = 1.0354387e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.116 | 9.116 | 9.116 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1471 1.0857981e-13 -1.7067746 2679.0273 2679.0273 2679.0273 2.5642294e-11 1.6868455e-10 1.0180738e-10 -1.7067746 2679.0273 2679.0273 2679.0273 2.5642294e-11 1.6868455e-10 1.0180738e-10 Loop time of 4.01e-07 on 1 procs for 0 steps with 4 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5450 Ave neighs/atom = 1362.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2679.0273094886074432 variable argminscale string $(v_currscale) variable argminscale string 1.0015000000000000568 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 -0.25679902256694037144 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25679902256694037144 3.7703870600672622082 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25679902256694037144 3.7703870600672622082 y final -0.25679902256694031593 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25679902256694037144 3.7703870600672622082 y final -0.25679902256694031593 3.7703870600672622082 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25679902256694037144 3.7703870600672622082 y final -0.25679902256694031593 3.7703870600672622082 z final -0.2567990225669402049 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25679902256694037144 3.7703870600672622082 y final -0.25679902256694031593 3.7703870600672622082 z final -0.2567990225669402049 3.7703870600672622082 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25679902256694037144 3.7703870600672622082 y final -0.25679902256694031593 3.7703870600672622082 z final -0.2567990225669402049 3.7703870600672622082 xy final -1.6724006270907954197e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25679902256694037144 3.7703870600672622082 y final -0.25679902256694031593 3.7703870600672622082 z final -0.2567990225669402049 3.7703870600672622082 xy final -1.6724006270907954197e-16 xz final -3.800658832475700227e-18 yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25679902256694037144 3.7703870600672622082 y final -0.25679902256694031593 3.7703870600672622082 z final -0.2567990225669402049 3.7703870600672622082 xy final -1.6724006270907954197e-16 xz final -3.800658832475700227e-18 yz final -1.1949465418099377813e-18 remap Changing box ... triclinic box = (-0.25679902 -0.25673493 -0.25673493) to (3.7703871 3.7694461 3.7694461) with tilt (-1.6719833e-16 -3.7997103e-18 -1.1946483e-18) triclinic box = (-0.25679902 -0.25679902 -0.25673493) to (3.7703871 3.7703871 3.7694461) with tilt (-1.6719833e-16 -3.7997103e-18 -1.1946483e-18) triclinic box = (-0.25679902 -0.25679902 -0.25679902) to (3.7703871 3.7703871 3.7703871) with tilt (-1.6719833e-16 -3.7997103e-18 -1.1946483e-18) triclinic box = (-0.25679902 -0.25679902 -0.25679902) to (3.7703871 3.7703871 3.7703871) with tilt (-1.6724006e-16 -3.7997103e-18 -1.1946483e-18) triclinic box = (-0.25679902 -0.25679902 -0.25679902) to (3.7703871 3.7703871 3.7703871) with tilt (-1.6724006e-16 -3.8006588e-18 -1.1946483e-18) triclinic box = (-0.25679902 -0.25679902 -0.25679902) to (3.7703871 3.7703871 3.7703871) with tilt (-1.6724006e-16 -3.8006588e-18 -1.1949465e-18) 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) = 0.17768188 estimated absolute RMS force accuracy = 1.4909575e-05 estimated relative force accuracy = 1.0354127e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.116 | 9.116 | 9.116 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1471 1.0780266e-13 -1.7067991 2466.4726 2466.4726 2466.4726 -4.8960821e-11 -9.97815e-10 -1.0187353e-09 -1.7067991 2466.4726 2466.4726 2466.4726 -4.8960821e-11 -9.97815e-10 -1.0187353e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 4 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5450 Ave neighs/atom = 1362.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2466.4725697182379918 variable argminscale string $(v_currscale) variable argminscale string 1.0017499999999999183 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 -0.25686311016927804163 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25686311016927804163 3.7713280101696002866 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25686311016927804163 3.7713280101696002866 y final -0.25686311016927798612 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25686311016927804163 3.7713280101696002866 y final -0.25686311016927798612 3.7713280101696002866 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25686311016927804163 3.7713280101696002866 y final -0.25686311016927798612 3.7713280101696002866 z final -0.25686311016927787509 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25686311016927804163 3.7713280101696002866 y final -0.25686311016927798612 3.7713280101696002866 z final -0.25686311016927787509 3.7713280101696002866 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25686311016927804163 3.7713280101696002866 y final -0.25686311016927798612 3.7713280101696002866 z final -0.25686311016927787509 3.7713280101696002866 xy final -1.6728179968504886124e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25686311016927804163 3.7713280101696002866 y final -0.25686311016927798612 3.7713280101696002866 z final -0.25686311016927787509 3.7713280101696002866 xy final -1.6728179968504886124e-16 xz final -3.8016073373003765501e-18 yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25686311016927804163 3.7713280101696002866 y final -0.25686311016927798612 3.7713280101696002866 z final -0.25686311016927787509 3.7713280101696002866 xy final -1.6728179968504886124e-16 xz final -3.8016073373003765501e-18 yz final -1.1952447565695611238e-18 remap Changing box ... triclinic box = (-0.25686311 -0.25679902 -0.25679902) to (3.771328 3.7703871 3.7703871) with tilt (-1.6724006e-16 -3.8006588e-18 -1.1949465e-18) triclinic box = (-0.25686311 -0.25686311 -0.25679902) to (3.771328 3.771328 3.7703871) with tilt (-1.6724006e-16 -3.8006588e-18 -1.1949465e-18) triclinic box = (-0.25686311 -0.25686311 -0.25686311) to (3.771328 3.771328 3.771328) with tilt (-1.6724006e-16 -3.8006588e-18 -1.1949465e-18) triclinic box = (-0.25686311 -0.25686311 -0.25686311) to (3.771328 3.771328 3.771328) with tilt (-1.672818e-16 -3.8006588e-18 -1.1949465e-18) triclinic box = (-0.25686311 -0.25686311 -0.25686311) to (3.771328 3.771328 3.771328) with tilt (-1.672818e-16 -3.8016073e-18 -1.1949465e-18) triclinic box = (-0.25686311 -0.25686311 -0.25686311) to (3.771328 3.771328 3.771328) with tilt (-1.672818e-16 -3.8016073e-18 -1.1952448e-18) 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) = 0.17767925 estimated absolute RMS force accuracy = 1.49092e-05 estimated relative force accuracy = 1.0353866e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.116 | 9.116 | 9.116 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1471 1.0869083e-13 -1.7068132 2255.509 2255.509 2255.509 1.1136633e-10 3.543484e-10 3.3883874e-10 -1.7068132 2255.509 2255.509 2255.509 1.1136633e-10 3.543484e-10 3.3883874e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 4 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5450 Ave neighs/atom = 1362.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2255.5090143935203741 variable argminscale string $(v_currscale) variable argminscale string 1.0020000000000000018 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 -0.25692719777161571182 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25692719777161571182 3.772268960271938365 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25692719777161571182 3.772268960271938365 y final -0.25692719777161565631 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25692719777161571182 3.772268960271938365 y final -0.25692719777161565631 3.772268960271938365 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25692719777161571182 3.772268960271938365 y final -0.25692719777161565631 3.772268960271938365 z final -0.25692719777161554529 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25692719777161571182 3.772268960271938365 y final -0.25692719777161565631 3.772268960271938365 z final -0.25692719777161554529 3.772268960271938365 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25692719777161571182 3.772268960271938365 y final -0.25692719777161565631 3.772268960271938365 z final -0.25692719777161554529 3.772268960271938365 xy final -1.6732353666101820515e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25692719777161571182 3.772268960271938365 y final -0.25692719777161565631 3.772268960271938365 z final -0.25692719777161554529 3.772268960271938365 xy final -1.6732353666101820515e-16 xz final -3.8025558421250528732e-18 yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25692719777161571182 3.772268960271938365 y final -0.25692719777161565631 3.772268960271938365 z final -0.25692719777161554529 3.772268960271938365 xy final -1.6732353666101820515e-16 xz final -3.8025558421250528732e-18 yz final -1.1955429713291842737e-18 remap Changing box ... triclinic box = (-0.2569272 -0.25686311 -0.25686311) to (3.772269 3.771328 3.771328) with tilt (-1.672818e-16 -3.8016073e-18 -1.1952448e-18) triclinic box = (-0.2569272 -0.2569272 -0.25686311) to (3.772269 3.772269 3.771328) with tilt (-1.672818e-16 -3.8016073e-18 -1.1952448e-18) triclinic box = (-0.2569272 -0.2569272 -0.2569272) to (3.772269 3.772269 3.772269) with tilt (-1.672818e-16 -3.8016073e-18 -1.1952448e-18) triclinic box = (-0.2569272 -0.2569272 -0.2569272) to (3.772269 3.772269 3.772269) with tilt (-1.6732354e-16 -3.8016073e-18 -1.1952448e-18) triclinic box = (-0.2569272 -0.2569272 -0.2569272) to (3.772269 3.772269 3.772269) with tilt (-1.6732354e-16 -3.8025558e-18 -1.1952448e-18) triclinic box = (-0.2569272 -0.2569272 -0.2569272) to (3.772269 3.772269 3.772269) with tilt (-1.6732354e-16 -3.8025558e-18 -1.195543e-18) 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) = 0.17767662 estimated absolute RMS force accuracy = 1.4908825e-05 estimated relative force accuracy = 1.0353606e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.116 | 9.116 | 9.116 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1471 1.0735857e-13 -1.7068277 2045.7267 2045.7267 2045.7267 -1.3787856e-10 -3.7679695e-10 -3.3873777e-10 -1.7068277 2045.7267 2045.7267 2045.7267 -1.3787856e-10 -3.7679695e-10 -3.3873777e-10 Loop time of 4.2e-07 on 1 procs for 0 steps with 4 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5450 Ave neighs/atom = 1362.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2045.7266535108003609 variable argminscale string $(v_currscale) variable argminscale string 1.0022500000000000853 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 -0.2569912853739533265 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.2569912853739533265 3.7732099103742755553 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.2569912853739533265 3.7732099103742755553 y final -0.25699128537395327099 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.2569912853739533265 3.7732099103742755553 y final -0.25699128537395327099 3.7732099103742755553 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.2569912853739533265 3.7732099103742755553 y final -0.25699128537395327099 3.7732099103742755553 z final -0.25699128537395315997 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.2569912853739533265 3.7732099103742755553 y final -0.25699128537395327099 3.7732099103742755553 z final -0.25699128537395315997 3.7732099103742755553 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.2569912853739533265 3.7732099103742755553 y final -0.25699128537395327099 3.7732099103742755553 z final -0.25699128537395315997 3.7732099103742755553 xy final -1.6736527363698749976e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.2569912853739533265 3.7732099103742755553 y final -0.25699128537395327099 3.7732099103742755553 z final -0.25699128537395315997 3.7732099103742755553 xy final -1.6736527363698749976e-16 xz final -3.8035043469497276556e-18 yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.2569912853739533265 3.7732099103742755553 y final -0.25699128537395327099 3.7732099103742755553 z final -0.25699128537395315997 3.7732099103742755553 xy final -1.6736527363698749976e-16 xz final -3.8035043469497276556e-18 yz final -1.195841186088807231e-18 remap Changing box ... triclinic box = (-0.25699129 -0.2569272 -0.2569272) to (3.7732099 3.772269 3.772269) with tilt (-1.6732354e-16 -3.8025558e-18 -1.195543e-18) triclinic box = (-0.25699129 -0.25699129 -0.2569272) to (3.7732099 3.7732099 3.772269) with tilt (-1.6732354e-16 -3.8025558e-18 -1.195543e-18) triclinic box = (-0.25699129 -0.25699129 -0.25699129) to (3.7732099 3.7732099 3.7732099) with tilt (-1.6732354e-16 -3.8025558e-18 -1.195543e-18) triclinic box = (-0.25699129 -0.25699129 -0.25699129) to (3.7732099 3.7732099 3.7732099) with tilt (-1.6736527e-16 -3.8025558e-18 -1.195543e-18) triclinic box = (-0.25699129 -0.25699129 -0.25699129) to (3.7732099 3.7732099 3.7732099) with tilt (-1.6736527e-16 -3.8035043e-18 -1.195543e-18) triclinic box = (-0.25699129 -0.25699129 -0.25699129) to (3.7732099 3.7732099 3.7732099) with tilt (-1.6736527e-16 -3.8035043e-18 -1.1958412e-18) 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) = 0.17767399 estimated absolute RMS force accuracy = 1.4908451e-05 estimated relative force accuracy = 1.0353346e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.116 | 9.116 | 9.116 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1471 1.1113332e-13 -1.7068446 1836.6255 1836.6255 1836.6255 3.704636e-11 1.3038439e-10 1.0842925e-10 -1.7068446 1836.6255 1836.6255 1836.6255 3.704636e-11 1.3038439e-10 1.0842925e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 4 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5450 Ave neighs/atom = 1362.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1836.6255078284291358 variable argminscale string $(v_currscale) variable argminscale string 1.0024999999999999467 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 -0.25705537297629099669 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25705537297629099669 3.7741508604766131896 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25705537297629099669 3.7741508604766131896 y final -0.25705537297629094118 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25705537297629099669 3.7741508604766131896 y final -0.25705537297629094118 3.7741508604766131896 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25705537297629099669 3.7741508604766131896 y final -0.25705537297629094118 3.7741508604766131896 z final -0.25705537297629083016 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25705537297629099669 3.7741508604766131896 y final -0.25705537297629094118 3.7741508604766131896 z final -0.25705537297629083016 3.7741508604766131896 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25705537297629099669 3.7741508604766131896 y final -0.25705537297629094118 3.7741508604766131896 z final -0.25705537297629083016 3.7741508604766131896 xy final -1.6740701061295684368e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25705537297629099669 3.7741508604766131896 y final -0.25705537297629094118 3.7741508604766131896 z final -0.25705537297629083016 3.7741508604766131896 xy final -1.6740701061295684368e-16 xz final -3.8044528517744039787e-18 yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25705537297629099669 3.7741508604766131896 y final -0.25705537297629094118 3.7741508604766131896 z final -0.25705537297629083016 3.7741508604766131896 xy final -1.6740701061295684368e-16 xz final -3.8044528517744039787e-18 yz final -1.1961394008484305735e-18 remap Changing box ... triclinic box = (-0.25705537 -0.25699129 -0.25699129) to (3.7741509 3.7732099 3.7732099) with tilt (-1.6736527e-16 -3.8035043e-18 -1.1958412e-18) triclinic box = (-0.25705537 -0.25705537 -0.25699129) to (3.7741509 3.7741509 3.7732099) with tilt (-1.6736527e-16 -3.8035043e-18 -1.1958412e-18) triclinic box = (-0.25705537 -0.25705537 -0.25705537) to (3.7741509 3.7741509 3.7741509) with tilt (-1.6736527e-16 -3.8035043e-18 -1.1958412e-18) triclinic box = (-0.25705537 -0.25705537 -0.25705537) to (3.7741509 3.7741509 3.7741509) with tilt (-1.6740701e-16 -3.8035043e-18 -1.1958412e-18) triclinic box = (-0.25705537 -0.25705537 -0.25705537) to (3.7741509 3.7741509 3.7741509) with tilt (-1.6740701e-16 -3.8044529e-18 -1.1958412e-18) triclinic box = (-0.25705537 -0.25705537 -0.25705537) to (3.7741509 3.7741509 3.7741509) with tilt (-1.6740701e-16 -3.8044529e-18 -1.1961394e-18) 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) = 0.17767135 estimated absolute RMS force accuracy = 1.4908077e-05 estimated relative force accuracy = 1.0353087e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.116 | 9.116 | 9.116 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1471 1.0880186e-13 -1.7068607 1628.4202 1628.4202 1628.4202 -7.6053192e-11 -3.8242875e-10 -3.0927708e-10 -1.7068607 1628.4202 1628.4202 1628.4202 -7.6053192e-11 -3.8242875e-10 -3.0927708e-10 Loop time of 3.71e-07 on 1 procs for 0 steps with 4 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 | | 3.71e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5450 Ave neighs/atom = 1362.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1628.4201618582328592 variable argminscale string $(v_currscale) variable argminscale string 1.0027500000000000302 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 -0.25711946057862861137 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25711946057862861137 3.7750918105789508239 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25711946057862861137 3.7750918105789508239 y final -0.25711946057862855586 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25711946057862861137 3.7750918105789508239 y final -0.25711946057862855586 3.7750918105789508239 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25711946057862861137 3.7750918105789508239 y final -0.25711946057862855586 3.7750918105789508239 z final -0.25711946057862844484 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25711946057862861137 3.7750918105789508239 y final -0.25711946057862855586 3.7750918105789508239 z final -0.25711946057862844484 3.7750918105789508239 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25711946057862861137 3.7750918105789508239 y final -0.25711946057862855586 3.7750918105789508239 z final -0.25711946057862844484 3.7750918105789508239 xy final -1.6744874758892613829e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25711946057862861137 3.7750918105789508239 y final -0.25711946057862855586 3.7750918105789508239 z final -0.25711946057862844484 3.7750918105789508239 xy final -1.6744874758892613829e-16 xz final -3.8054013565990787611e-18 yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25711946057862861137 3.7750918105789508239 y final -0.25711946057862855586 3.7750918105789508239 z final -0.25711946057862844484 3.7750918105789508239 xy final -1.6744874758892613829e-16 xz final -3.8054013565990787611e-18 yz final -1.1964376156080535308e-18 remap Changing box ... triclinic box = (-0.25711946 -0.25705537 -0.25705537) to (3.7750918 3.7741509 3.7741509) with tilt (-1.6740701e-16 -3.8044529e-18 -1.1961394e-18) triclinic box = (-0.25711946 -0.25711946 -0.25705537) to (3.7750918 3.7750918 3.7741509) with tilt (-1.6740701e-16 -3.8044529e-18 -1.1961394e-18) triclinic box = (-0.25711946 -0.25711946 -0.25711946) to (3.7750918 3.7750918 3.7750918) with tilt (-1.6740701e-16 -3.8044529e-18 -1.1961394e-18) triclinic box = (-0.25711946 -0.25711946 -0.25711946) to (3.7750918 3.7750918 3.7750918) with tilt (-1.6744875e-16 -3.8044529e-18 -1.1961394e-18) triclinic box = (-0.25711946 -0.25711946 -0.25711946) to (3.7750918 3.7750918 3.7750918) with tilt (-1.6744875e-16 -3.8054014e-18 -1.1961394e-18) triclinic box = (-0.25711946 -0.25711946 -0.25711946) to (3.7750918 3.7750918 3.7750918) with tilt (-1.6744875e-16 -3.8054014e-18 -1.1964376e-18) 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) = 0.17766872 estimated absolute RMS force accuracy = 1.4907704e-05 estimated relative force accuracy = 1.0352827e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.116 | 9.116 | 9.116 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1471 1.1546319e-13 -1.7068687 1422.1369 1422.1369 1422.1369 -8.8665477e-11 -6.3580259e-11 -8.1813425e-11 -1.7068687 1422.1369 1422.1369 1422.1369 -8.8665477e-11 -6.3580259e-11 -8.1813425e-11 Loop time of 4.11e-07 on 1 procs for 0 steps with 4 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5450 Ave neighs/atom = 1362.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1422.1368533119029962 variable argminscale string $(v_currscale) variable argminscale string 1.0029999999999998916 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 -0.25718354818096628156 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25718354818096628156 3.7760327606812884582 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25718354818096628156 3.7760327606812884582 y final -0.25718354818096622605 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25718354818096628156 3.7760327606812884582 y final -0.25718354818096622605 3.7760327606812884582 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25718354818096628156 3.7760327606812884582 y final -0.25718354818096622605 3.7760327606812884582 z final -0.25718354818096611503 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25718354818096628156 3.7760327606812884582 y final -0.25718354818096622605 3.7760327606812884582 z final -0.25718354818096611503 3.7760327606812884582 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25718354818096628156 3.7760327606812884582 y final -0.25718354818096622605 3.7760327606812884582 z final -0.25718354818096611503 3.7760327606812884582 xy final -1.674904845648954822e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25718354818096628156 3.7760327606812884582 y final -0.25718354818096622605 3.7760327606812884582 z final -0.25718354818096611503 3.7760327606812884582 xy final -1.674904845648954822e-16 xz final -3.8063498614237550842e-18 yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25718354818096628156 3.7760327606812884582 y final -0.25718354818096622605 3.7760327606812884582 z final -0.25718354818096611503 3.7760327606812884582 xy final -1.674904845648954822e-16 xz final -3.8063498614237550842e-18 yz final -1.1967358303676766807e-18 remap Changing box ... triclinic box = (-0.25718355 -0.25711946 -0.25711946) to (3.7760328 3.7750918 3.7750918) with tilt (-1.6744875e-16 -3.8054014e-18 -1.1964376e-18) triclinic box = (-0.25718355 -0.25718355 -0.25711946) to (3.7760328 3.7760328 3.7750918) with tilt (-1.6744875e-16 -3.8054014e-18 -1.1964376e-18) triclinic box = (-0.25718355 -0.25718355 -0.25718355) to (3.7760328 3.7760328 3.7760328) with tilt (-1.6744875e-16 -3.8054014e-18 -1.1964376e-18) triclinic box = (-0.25718355 -0.25718355 -0.25718355) to (3.7760328 3.7760328 3.7760328) with tilt (-1.6749048e-16 -3.8054014e-18 -1.1964376e-18) triclinic box = (-0.25718355 -0.25718355 -0.25718355) to (3.7760328 3.7760328 3.7760328) with tilt (-1.6749048e-16 -3.8063499e-18 -1.1964376e-18) triclinic box = (-0.25718355 -0.25718355 -0.25718355) to (3.7760328 3.7760328 3.7760328) with tilt (-1.6749048e-16 -3.8063499e-18 -1.1967358e-18) 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) = 0.17766609 estimated absolute RMS force accuracy = 1.4907331e-05 estimated relative force accuracy = 1.0352568e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.116 | 9.116 | 9.116 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1471 1.1679546e-13 -1.7068783 1216.3121 1216.3121 1216.3121 2.5386858e-11 -1.2007001e-10 -8.1258486e-11 -1.7068783 1216.3121 1216.3121 1216.3121 2.5386858e-11 -1.2007001e-10 -8.1258486e-11 Loop time of 4.3e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5450 Ave neighs/atom = 1362.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1216.3120866581375594 variable argminscale string $(v_currscale) variable argminscale string 1.0032499999999999751 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 -0.25724763578330395175 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25724763578330395175 3.7769737107836265366 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25724763578330395175 3.7769737107836265366 y final -0.25724763578330389624 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25724763578330395175 3.7769737107836265366 y final -0.25724763578330389624 3.7769737107836265366 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25724763578330395175 3.7769737107836265366 y final -0.25724763578330389624 3.7769737107836265366 z final -0.25724763578330378522 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25724763578330395175 3.7769737107836265366 y final -0.25724763578330389624 3.7769737107836265366 z final -0.25724763578330378522 3.7769737107836265366 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25724763578330395175 3.7769737107836265366 y final -0.25724763578330389624 3.7769737107836265366 z final -0.25724763578330378522 3.7769737107836265366 xy final -1.6753222154086482612e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25724763578330395175 3.7769737107836265366 y final -0.25724763578330389624 3.7769737107836265366 z final -0.25724763578330378522 3.7769737107836265366 xy final -1.6753222154086482612e-16 xz final -3.8072983662484314073e-18 yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25724763578330395175 3.7769737107836265366 y final -0.25724763578330389624 3.7769737107836265366 z final -0.25724763578330378522 3.7769737107836265366 xy final -1.6753222154086482612e-16 xz final -3.8072983662484314073e-18 yz final -1.1970340451273000232e-18 remap Changing box ... triclinic box = (-0.25724764 -0.25718355 -0.25718355) to (3.7769737 3.7760328 3.7760328) with tilt (-1.6749048e-16 -3.8063499e-18 -1.1967358e-18) triclinic box = (-0.25724764 -0.25724764 -0.25718355) to (3.7769737 3.7769737 3.7760328) with tilt (-1.6749048e-16 -3.8063499e-18 -1.1967358e-18) triclinic box = (-0.25724764 -0.25724764 -0.25724764) to (3.7769737 3.7769737 3.7769737) with tilt (-1.6749048e-16 -3.8063499e-18 -1.1967358e-18) triclinic box = (-0.25724764 -0.25724764 -0.25724764) to (3.7769737 3.7769737 3.7769737) with tilt (-1.6753222e-16 -3.8063499e-18 -1.1967358e-18) triclinic box = (-0.25724764 -0.25724764 -0.25724764) to (3.7769737 3.7769737 3.7769737) with tilt (-1.6753222e-16 -3.8072984e-18 -1.1967358e-18) triclinic box = (-0.25724764 -0.25724764 -0.25724764) to (3.7769737 3.7769737 3.7769737) with tilt (-1.6753222e-16 -3.8072984e-18 -1.197034e-18) 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) = 0.17766346 estimated absolute RMS force accuracy = 1.4906958e-05 estimated relative force accuracy = 1.0352309e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.116 | 9.116 | 9.116 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1471 1.1901591e-13 -1.7068894 1011.4203 1011.4203 1011.4203 3.7925585e-11 5.3888246e-10 4.2651993e-10 -1.7068894 1011.4203 1011.4203 1011.4203 3.7925585e-11 5.3888246e-10 4.2651993e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 4 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5450 Ave neighs/atom = 1362.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1011.4203058908349249 variable argminscale string $(v_currscale) variable argminscale string 1.0035000000000000586 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 -0.25731172338564156643 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25731172338564156643 3.7779146608859637269 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25731172338564156643 3.7779146608859637269 y final -0.25731172338564151092 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25731172338564156643 3.7779146608859637269 y final -0.25731172338564151092 3.7779146608859637269 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25731172338564156643 3.7779146608859637269 y final -0.25731172338564151092 3.7779146608859637269 z final -0.2573117233856413999 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25731172338564156643 3.7779146608859637269 y final -0.25731172338564151092 3.7779146608859637269 z final -0.2573117233856413999 3.7779146608859637269 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25731172338564156643 3.7779146608859637269 y final -0.25731172338564151092 3.7779146608859637269 z final -0.2573117233856413999 3.7779146608859637269 xy final -1.6757395851683412073e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25731172338564156643 3.7779146608859637269 y final -0.25731172338564151092 3.7779146608859637269 z final -0.2573117233856413999 3.7779146608859637269 xy final -1.6757395851683412073e-16 xz final -3.8082468710731061897e-18 yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25731172338564156643 3.7779146608859637269 y final -0.25731172338564151092 3.7779146608859637269 z final -0.2573117233856413999 3.7779146608859637269 xy final -1.6757395851683412073e-16 xz final -3.8082468710731061897e-18 yz final -1.1973322598869229805e-18 remap Changing box ... triclinic box = (-0.25731172 -0.25724764 -0.25724764) to (3.7779147 3.7769737 3.7769737) with tilt (-1.6753222e-16 -3.8072984e-18 -1.197034e-18) triclinic box = (-0.25731172 -0.25731172 -0.25724764) to (3.7779147 3.7779147 3.7769737) with tilt (-1.6753222e-16 -3.8072984e-18 -1.197034e-18) triclinic box = (-0.25731172 -0.25731172 -0.25731172) to (3.7779147 3.7779147 3.7779147) with tilt (-1.6753222e-16 -3.8072984e-18 -1.197034e-18) triclinic box = (-0.25731172 -0.25731172 -0.25731172) to (3.7779147 3.7779147 3.7779147) with tilt (-1.6757396e-16 -3.8072984e-18 -1.197034e-18) triclinic box = (-0.25731172 -0.25731172 -0.25731172) to (3.7779147 3.7779147 3.7779147) with tilt (-1.6757396e-16 -3.8082469e-18 -1.197034e-18) triclinic box = (-0.25731172 -0.25731172 -0.25731172) to (3.7779147 3.7779147 3.7779147) with tilt (-1.6757396e-16 -3.8082469e-18 -1.1973323e-18) 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) = 0.17766084 estimated absolute RMS force accuracy = 1.4906586e-05 estimated relative force accuracy = 1.0352051e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.116 | 9.116 | 9.116 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1471 1.0969003e-13 -1.7068983 807.87158 807.87158 807.87158 -1.9368434e-11 -2.3897694e-10 -1.5664193e-10 -1.7068983 807.87158 807.87158 807.87158 -1.9368434e-11 -2.3897694e-10 -1.5664193e-10 Loop time of 4.01e-07 on 1 procs for 0 steps with 4 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5450 Ave neighs/atom = 1362.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 807.87158422108939249 variable argminscale string $(v_currscale) variable argminscale string 1.0037499999999999201 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 -0.25737581098797923662 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25737581098797923662 3.7788556109883018053 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25737581098797923662 3.7788556109883018053 y final -0.25737581098797918111 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25737581098797923662 3.7788556109883018053 y final -0.25737581098797918111 3.7788556109883018053 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25737581098797923662 3.7788556109883018053 y final -0.25737581098797918111 3.7788556109883018053 z final -0.25737581098797907009 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25737581098797923662 3.7788556109883018053 y final -0.25737581098797918111 3.7788556109883018053 z final -0.25737581098797907009 3.7788556109883018053 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25737581098797923662 3.7788556109883018053 y final -0.25737581098797918111 3.7788556109883018053 z final -0.25737581098797907009 3.7788556109883018053 xy final -1.6761569549280346464e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25737581098797923662 3.7788556109883018053 y final -0.25737581098797918111 3.7788556109883018053 z final -0.25737581098797907009 3.7788556109883018053 xy final -1.6761569549280346464e-16 xz final -3.8091953758977825128e-18 yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25737581098797923662 3.7788556109883018053 y final -0.25737581098797918111 3.7788556109883018053 z final -0.25737581098797907009 3.7788556109883018053 xy final -1.6761569549280346464e-16 xz final -3.8091953758977825128e-18 yz final -1.197630474646546323e-18 remap Changing box ... triclinic box = (-0.25737581 -0.25731172 -0.25731172) to (3.7788556 3.7779147 3.7779147) with tilt (-1.6757396e-16 -3.8082469e-18 -1.1973323e-18) triclinic box = (-0.25737581 -0.25737581 -0.25731172) to (3.7788556 3.7788556 3.7779147) with tilt (-1.6757396e-16 -3.8082469e-18 -1.1973323e-18) triclinic box = (-0.25737581 -0.25737581 -0.25737581) to (3.7788556 3.7788556 3.7788556) with tilt (-1.6757396e-16 -3.8082469e-18 -1.1973323e-18) triclinic box = (-0.25737581 -0.25737581 -0.25737581) to (3.7788556 3.7788556 3.7788556) with tilt (-1.676157e-16 -3.8082469e-18 -1.1973323e-18) triclinic box = (-0.25737581 -0.25737581 -0.25737581) to (3.7788556 3.7788556 3.7788556) with tilt (-1.676157e-16 -3.8091954e-18 -1.1973323e-18) triclinic box = (-0.25737581 -0.25737581 -0.25737581) to (3.7788556 3.7788556 3.7788556) with tilt (-1.676157e-16 -3.8091954e-18 -1.1976305e-18) 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) = 0.17765821 estimated absolute RMS force accuracy = 1.4906214e-05 estimated relative force accuracy = 1.0351793e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.116 | 9.116 | 9.116 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1471 1.0613732e-13 -1.7068991 605.59674 605.59674 605.59674 -5.1527257e-11 5.8092553e-10 6.118826e-10 -1.7068991 605.59674 605.59674 605.59674 -5.1527257e-11 5.8092553e-10 6.118826e-10 Loop time of 4e-07 on 1 procs for 0 steps with 4 atoms 250.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5450 Ave neighs/atom = 1362.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 605.59674105078704542 variable argminscale string $(v_currscale) variable argminscale string 1.0040000000000000036 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 -0.2574398985903168513 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.2574398985903168513 3.7797965610906398837 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.2574398985903168513 3.7797965610906398837 y final -0.25743989859031679579 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.2574398985903168513 3.7797965610906398837 y final -0.25743989859031679579 3.7797965610906398837 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.2574398985903168513 3.7797965610906398837 y final -0.25743989859031679579 3.7797965610906398837 z final -0.25743989859031668477 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.2574398985903168513 3.7797965610906398837 y final -0.25743989859031679579 3.7797965610906398837 z final -0.25743989859031668477 3.7797965610906398837 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.2574398985903168513 3.7797965610906398837 y final -0.25743989859031679579 3.7797965610906398837 z final -0.25743989859031668477 3.7797965610906398837 xy final -1.6765743246877280856e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.2574398985903168513 3.7797965610906398837 y final -0.25743989859031679579 3.7797965610906398837 z final -0.25743989859031668477 3.7797965610906398837 xy final -1.6765743246877280856e-16 xz final -3.8101438807224588359e-18 yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.2574398985903168513 3.7797965610906398837 y final -0.25743989859031679579 3.7797965610906398837 z final -0.25743989859031668477 3.7797965610906398837 xy final -1.6765743246877280856e-16 xz final -3.8101438807224588359e-18 yz final -1.1979286894061694729e-18 remap Changing box ... triclinic box = (-0.2574399 -0.25737581 -0.25737581) to (3.7797966 3.7788556 3.7788556) with tilt (-1.676157e-16 -3.8091954e-18 -1.1976305e-18) triclinic box = (-0.2574399 -0.2574399 -0.25737581) to (3.7797966 3.7797966 3.7788556) with tilt (-1.676157e-16 -3.8091954e-18 -1.1976305e-18) triclinic box = (-0.2574399 -0.2574399 -0.2574399) to (3.7797966 3.7797966 3.7797966) with tilt (-1.676157e-16 -3.8091954e-18 -1.1976305e-18) triclinic box = (-0.2574399 -0.2574399 -0.2574399) to (3.7797966 3.7797966 3.7797966) with tilt (-1.6765743e-16 -3.8091954e-18 -1.1976305e-18) triclinic box = (-0.2574399 -0.2574399 -0.2574399) to (3.7797966 3.7797966 3.7797966) with tilt (-1.6765743e-16 -3.8101439e-18 -1.1976305e-18) triclinic box = (-0.2574399 -0.2574399 -0.2574399) to (3.7797966 3.7797966 3.7797966) with tilt (-1.6765743e-16 -3.8101439e-18 -1.1979287e-18) 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) = 0.17765558 estimated absolute RMS force accuracy = 1.4905842e-05 estimated relative force accuracy = 1.0351534e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.116 | 9.116 | 9.116 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1471 1.0857981e-13 -1.7069042 403.99622 403.99622 403.99622 6.748712e-11 -2.2392463e-10 -3.0823267e-10 -1.7069042 403.99622 403.99622 403.99622 6.748712e-11 -2.2392463e-10 -3.0823267e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 4 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5450 Ave neighs/atom = 1362.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 403.99621676235750556 variable argminscale string $(v_currscale) variable argminscale string 1.004250000000000087 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 -0.25750398619265446598 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25750398619265446598 3.7807375111929770739 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25750398619265446598 3.7807375111929770739 y final -0.25750398619265441047 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25750398619265446598 3.7807375111929770739 y final -0.25750398619265441047 3.7807375111929770739 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25750398619265446598 3.7807375111929770739 y final -0.25750398619265441047 3.7807375111929770739 z final -0.25750398619265429945 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25750398619265446598 3.7807375111929770739 y final -0.25750398619265441047 3.7807375111929770739 z final -0.25750398619265429945 3.7807375111929770739 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25750398619265446598 3.7807375111929770739 y final -0.25750398619265441047 3.7807375111929770739 z final -0.25750398619265429945 3.7807375111929770739 xy final -1.6769916944474210317e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25750398619265446598 3.7807375111929770739 y final -0.25750398619265441047 3.7807375111929770739 z final -0.25750398619265429945 3.7807375111929770739 xy final -1.6769916944474210317e-16 xz final -3.8110923855471336183e-18 yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25750398619265446598 3.7807375111929770739 y final -0.25750398619265441047 3.7807375111929770739 z final -0.25750398619265429945 3.7807375111929770739 xy final -1.6769916944474210317e-16 xz final -3.8110923855471336183e-18 yz final -1.1982269041657924302e-18 remap Changing box ... triclinic box = (-0.25750399 -0.2574399 -0.2574399) to (3.7807375 3.7797966 3.7797966) with tilt (-1.6765743e-16 -3.8101439e-18 -1.1979287e-18) triclinic box = (-0.25750399 -0.25750399 -0.2574399) to (3.7807375 3.7807375 3.7797966) with tilt (-1.6765743e-16 -3.8101439e-18 -1.1979287e-18) triclinic box = (-0.25750399 -0.25750399 -0.25750399) to (3.7807375 3.7807375 3.7807375) with tilt (-1.6765743e-16 -3.8101439e-18 -1.1979287e-18) triclinic box = (-0.25750399 -0.25750399 -0.25750399) to (3.7807375 3.7807375 3.7807375) with tilt (-1.6769917e-16 -3.8101439e-18 -1.1979287e-18) triclinic box = (-0.25750399 -0.25750399 -0.25750399) to (3.7807375 3.7807375 3.7807375) with tilt (-1.6769917e-16 -3.8110924e-18 -1.1979287e-18) triclinic box = (-0.25750399 -0.25750399 -0.25750399) to (3.7807375 3.7807375 3.7807375) with tilt (-1.6769917e-16 -3.8110924e-18 -1.1982269e-18) 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) = 0.17765295 estimated absolute RMS force accuracy = 1.4905471e-05 estimated relative force accuracy = 1.0351277e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.116 | 9.116 | 9.116 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1471 1.0758061e-13 -1.7069082 203.51277 203.51277 203.51277 4.7038972e-12 -5.3577959e-10 -5.6934368e-10 -1.7069082 203.51277 203.51277 203.51277 4.7038972e-12 -5.3577959e-10 -5.6934368e-10 Loop time of 4.2e-07 on 1 procs for 0 steps with 4 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5450 Ave neighs/atom = 1362.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 203.51277111531234709 variable argminscale string $(v_currscale) variable argminscale string 1.0044999999999999485 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 -0.25756807379499213617 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25756807379499213617 3.7816784612953151523 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25756807379499213617 3.7816784612953151523 y final -0.25756807379499208066 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25756807379499213617 3.7816784612953151523 y final -0.25756807379499208066 3.7816784612953151523 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25756807379499213617 3.7816784612953151523 y final -0.25756807379499208066 3.7816784612953151523 z final -0.25756807379499196964 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25756807379499213617 3.7816784612953151523 y final -0.25756807379499208066 3.7816784612953151523 z final -0.25756807379499196964 3.7816784612953151523 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25756807379499213617 3.7816784612953151523 y final -0.25756807379499208066 3.7816784612953151523 z final -0.25756807379499196964 3.7816784612953151523 xy final -1.6774090642071144708e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25756807379499213617 3.7816784612953151523 y final -0.25756807379499208066 3.7816784612953151523 z final -0.25756807379499196964 3.7816784612953151523 xy final -1.6774090642071144708e-16 xz final -3.8120408903718099414e-18 yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25756807379499213617 3.7816784612953151523 y final -0.25756807379499208066 3.7816784612953151523 z final -0.25756807379499196964 3.7816784612953151523 xy final -1.6774090642071144708e-16 xz final -3.8120408903718099414e-18 yz final -1.1985251189254157727e-18 remap Changing box ... triclinic box = (-0.25756807 -0.25750399 -0.25750399) to (3.7816785 3.7807375 3.7807375) with tilt (-1.6769917e-16 -3.8110924e-18 -1.1982269e-18) triclinic box = (-0.25756807 -0.25756807 -0.25750399) to (3.7816785 3.7816785 3.7807375) with tilt (-1.6769917e-16 -3.8110924e-18 -1.1982269e-18) triclinic box = (-0.25756807 -0.25756807 -0.25756807) to (3.7816785 3.7816785 3.7816785) with tilt (-1.6769917e-16 -3.8110924e-18 -1.1982269e-18) triclinic box = (-0.25756807 -0.25756807 -0.25756807) to (3.7816785 3.7816785 3.7816785) with tilt (-1.6774091e-16 -3.8110924e-18 -1.1982269e-18) triclinic box = (-0.25756807 -0.25756807 -0.25756807) to (3.7816785 3.7816785 3.7816785) with tilt (-1.6774091e-16 -3.8120409e-18 -1.1982269e-18) triclinic box = (-0.25756807 -0.25756807 -0.25756807) to (3.7816785 3.7816785 3.7816785) with tilt (-1.6774091e-16 -3.8120409e-18 -1.1985251e-18) 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) = 0.17765033 estimated absolute RMS force accuracy = 1.49051e-05 estimated relative force accuracy = 1.0351019e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.116 | 9.116 | 9.116 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1471 1.0680345e-13 -1.7069068 4.474277 4.474277 4.474277 -3.0323542e-11 -1.4926433e-10 -2.3035769e-10 -1.7069068 4.474277 4.474277 4.474277 -3.0323542e-11 -1.4926433e-10 -2.3035769e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 4 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5450 Ave neighs/atom = 1362.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4.4742769925710543788 variable argminscale string $(v_currscale) variable argminscale string 1.004750000000000032 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 -0.25763216139732975085 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25763216139732975085 3.7826194113976523425 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25763216139732975085 3.7826194113976523425 y final -0.25763216139732969534 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25763216139732975085 3.7826194113976523425 y final -0.25763216139732969534 3.7826194113976523425 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25763216139732975085 3.7826194113976523425 y final -0.25763216139732969534 3.7826194113976523425 z final -0.25763216139732958432 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25763216139732975085 3.7826194113976523425 y final -0.25763216139732969534 3.7826194113976523425 z final -0.25763216139732958432 3.7826194113976523425 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25763216139732975085 3.7826194113976523425 y final -0.25763216139732969534 3.7826194113976523425 z final -0.25763216139732958432 3.7826194113976523425 xy final -1.6778264339668074169e-16 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25763216139732975085 3.7826194113976523425 y final -0.25763216139732969534 3.7826194113976523425 z final -0.25763216139732958432 3.7826194113976523425 xy final -1.6778264339668074169e-16 xz final -3.8129893951964847238e-18 yz final $(v_currscale*v_yz_orig) remap change_box all x final -0.25763216139732975085 3.7826194113976523425 y final -0.25763216139732969534 3.7826194113976523425 z final -0.25763216139732958432 3.7826194113976523425 xy final -1.6778264339668074169e-16 xz final -3.8129893951964847238e-18 yz final -1.19882333368503873e-18 remap Changing box ... triclinic box = (-0.25763216 -0.25756807 -0.25756807) to (3.7826194 3.7816785 3.7816785) with tilt (-1.6774091e-16 -3.8120409e-18 -1.1985251e-18) triclinic box = (-0.25763216 -0.25763216 -0.25756807) to (3.7826194 3.7826194 3.7816785) with tilt (-1.6774091e-16 -3.8120409e-18 -1.1985251e-18) triclinic box = (-0.25763216 -0.25763216 -0.25763216) to (3.7826194 3.7826194 3.7826194) with tilt (-1.6774091e-16 -3.8120409e-18 -1.1985251e-18) triclinic box = (-0.25763216 -0.25763216 -0.25763216) to (3.7826194 3.7826194 3.7826194) with tilt (-1.6778264e-16 -3.8120409e-18 -1.1985251e-18) triclinic box = (-0.25763216 -0.25763216 -0.25763216) to (3.7826194 3.7826194 3.7826194) with tilt (-1.6778264e-16 -3.8129894e-18 -1.1985251e-18) triclinic box = (-0.25763216 -0.25763216 -0.25763216) to (3.7826194 3.7826194 3.7826194) with tilt (-1.6778264e-16 -3.8129894e-18 -1.1988233e-18) 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) = 0.1776477 estimated absolute RMS force accuracy = 1.490473e-05 estimated relative force accuracy = 1.0350762e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 9.116 | 9.116 | 9.116 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1471 1.1146639e-13 -1.7069068 -194.07169 -194.07169 -194.07169 7.9017796e-11 4.5567623e-10 4.56769e-10 -1.7069068 -194.07169 -194.07169 -194.07169 7.9017796e-11 4.5567623e-10 4.56769e-10 Loop time of 4.01e-07 on 1 procs for 0 steps with 4 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5450 Ave neighs/atom = 1362.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 4.4742769925710543788 found at scale 1.004750000000000032 at step number 19 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 -0.25756807379499213617 $(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 -0.25756807379499213617 3.7816784612953151523 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 -0.25756807379499213617 3.7816784612953151523 y final -0.25756807379499208066 $(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 -0.25756807379499213617 3.7816784612953151523 y final -0.25756807379499208066 3.7816784612953151523 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 -0.25756807379499213617 3.7816784612953151523 y final -0.25756807379499208066 3.7816784612953151523 z final -0.25756807379499196964 $(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 -0.25756807379499213617 3.7816784612953151523 y final -0.25756807379499208066 3.7816784612953151523 z final -0.25756807379499196964 3.7816784612953151523 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 -0.25756807379499213617 3.7816784612953151523 y final -0.25756807379499208066 3.7816784612953151523 z final -0.25756807379499196964 3.7816784612953151523 xy final -1.6774090642071144708e-16 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final -0.25756807379499213617 3.7816784612953151523 y final -0.25756807379499208066 3.7816784612953151523 z final -0.25756807379499196964 3.7816784612953151523 xy final -1.6774090642071144708e-16 xz final -3.8120408903718099414e-18 yz final $(v_argminscale*v_yz_orig) remap change_box all x final -0.25756807379499213617 3.7816784612953151523 y final -0.25756807379499208066 3.7816784612953151523 z final -0.25756807379499196964 3.7816784612953151523 xy final -1.6774090642071144708e-16 xz final -3.8120408903718099414e-18 yz final -1.1985251189254157727e-18 remap Changing box ... triclinic box = (-0.25756807 -0.25763216 -0.25763216) to (3.7816785 3.7826194 3.7826194) with tilt (-1.6778264e-16 -3.8129894e-18 -1.1988233e-18) triclinic box = (-0.25756807 -0.25756807 -0.25763216) to (3.7816785 3.7816785 3.7826194) with tilt (-1.6778264e-16 -3.8129894e-18 -1.1988233e-18) triclinic box = (-0.25756807 -0.25756807 -0.25756807) to (3.7816785 3.7816785 3.7816785) with tilt (-1.6778264e-16 -3.8129894e-18 -1.1988233e-18) triclinic box = (-0.25756807 -0.25756807 -0.25756807) to (3.7816785 3.7816785 3.7816785) with tilt (-1.6774091e-16 -3.8129894e-18 -1.1988233e-18) triclinic box = (-0.25756807 -0.25756807 -0.25756807) to (3.7816785 3.7816785 3.7816785) with tilt (-1.6774091e-16 -3.8120409e-18 -1.1988233e-18) triclinic box = (-0.25756807 -0.25756807 -0.25756807) to (3.7816785 3.7816785 3.7816785) with tilt (-1.6774091e-16 -3.8120409e-18 -1.1985251e-18) # 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) = 0.17765033 estimated absolute RMS force accuracy = 1.49051e-05 estimated relative force accuracy = 1.0351019e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 10.24 | 10.24 | 10.24 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1471 0 -1.7069068 4.474277 4.474277 4.474277 -3.0323542e-11 -1.4926433e-10 -2.3035769e-10 -1.7069068 4.474277 4.474277 4.474277 -3.0323542e-11 -1.4926433e-10 -2.3035769e-10 1473 0 -1.706907 -0.036745952 -0.036745952 -0.036745952 -1.9696729e-10 4.2455226e-10 3.2750186e-10 -1.706907 -0.036745952 -0.036745952 -0.036745952 -1.9696729e-10 4.2455226e-10 3.2750186e-10 Loop time of 0.0015228 on 1 procs for 2 steps with 4 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -1.70690681951319 -1.70690701660256 -1.70690701660256 Force two-norm initial, final = 0.00031876763 2.6179764e-06 Force max component initial, final = 0.00018404058 1.5114894e-06 Final line search alpha, max atom move = 0.5 7.5574469e-07 Iterations, force evaluations = 2 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00098391 | 0.00098391 | 0.00098391 | 0.0 | 64.61 Bond | 9.31e-07 | 9.31e-07 | 9.31e-07 | 0.0 | 0.06 Kspace | 4.949e-06 | 4.949e-06 | 4.949e-06 | 0.0 | 0.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024684 | 0.00024684 | 0.00024684 | 0.0 | 16.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.43e-07 | 7.43e-07 | 7.43e-07 | 0.0 | 0.05 Other | | 0.0002854 | | | 18.74 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5450 Ave neighs/atom = 1362.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.010000000000000000208 10000 700000 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.17765027 estimated absolute RMS force accuracy = 1.4905092e-05 estimated relative force accuracy = 1.0351013e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 9.116 | 9.116 | 9.116 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1473 1.0413892e-13 -1.706907 -0.03673432 -0.03673432 -0.036734321 -8.6086095e-11 -3.9910783e-10 -4.1329441e-10 -1.706907 -0.03673432 -0.03673432 -0.036734321 -8.6086095e-11 -3.9910783e-10 -4.1329441e-10 1474 1.0380585e-13 -1.706907 -0.03673432 -0.03673432 -0.036734321 -6.4709417e-11 -4.2090795e-10 -5.2923702e-10 -1.706907 -0.03673432 -0.03673432 -0.036734321 -6.4709417e-11 -4.2090795e-10 -5.2923702e-10 Loop time of 0.00060692 on 1 procs for 1 steps with 4 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -1.70690701557289 -1.70690701557289 -1.70690701557289 Force two-norm initial, final = 1.9808152e-13 1.9838749e-13 Force max component initial, final = 1.0413892e-13 1.0380585e-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 | 0.00044473 | 0.00044473 | 0.00044473 | 0.0 | 73.28 Bond | 5.1e-07 | 5.1e-07 | 5.1e-07 | 0.0 | 0.08 Kspace | 2.505e-06 | 2.505e-06 | 2.505e-06 | 0.0 | 0.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013022 | 0.00013022 | 0.00013022 | 0.0 | 21.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.896e-05 | | | 4.77 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5450 Ave neighs/atom = 1362.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" jump SELF break print "======================================" ====================================== print "Relaxed a = (${delx_A}, 0.0, 0.0) Angstrom" Relaxed a = (4.03926915708993, 0.0, 0.0) Angstrom print "Relaxed b = (${xy_A}, ${dely_A}, 0.0) Angstrom" Relaxed b = (-3.21057110847415e-16, 4.03926915708993, 0.0) Angstrom print "Relaxed c = (${xz_A}, ${yz_A}, ${delz_A}) Angstrom" Relaxed c = (-7.58494345940165e-16, -1.16588985226188e-15, 4.03926915708993) Angstrom print "Energy per atom = ${E_eV} eV/atom" Energy per atom = -1.70690701557289 eV/atom print "======================================" ====================================== print "${delx_A}" file ${resultsfile} print "${delx_A}" file output/lammps_results0.txt 4.03926915708993 print "${dely_A}" append ${resultsfile} print "${dely_A}" append output/lammps_results0.txt 4.03926915708993 print "${delz_A}" append ${resultsfile} print "${delz_A}" append output/lammps_results0.txt 4.03926915708993 print "${xy_A}" append ${resultsfile} print "${xy_A}" append output/lammps_results0.txt -3.21057110847415e-16 print "${xz_A}" append ${resultsfile} print "${xz_A}" append output/lammps_results0.txt -7.58494345940165e-16 print "${yz_A}" append ${resultsfile} print "${yz_A}" append output/lammps_results0.txt -1.16588985226188e-15 print "${E_eV}" append ${resultsfile} print "${E_eV}" append output/lammps_results0.txt -1.70690701557289 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) = 0.17765027 estimated absolute RMS force accuracy = 1.4905092e-05 estimated relative force accuracy = 1.0351013e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule WARNING: 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