# Initialize model boundary p p p kim init ${model} metal unit_conversion_mode kim init Sim_LAMMPS_CoreShell_MitchellFincham_1993_MgO__SM_579243392924_000 metal unit_conversion_mode #=== KIM is looking for 'Portable Models' in these directories === # 1: . # 2: /scratch.global/bwaters/jobs/bwaters/job-73e92f85-1fdb-4bad-95b3-bc2be82f886a-007-15a6fe92-a110-41f3-a2d1-7d0103c6de6a/TE_631244022605_000-and-SM_579243392924_000-1709929955/staged_job_files/repository/mo # 3: /home/tadmor/bwaters/.kim-api/2.3.0+GNU.GNU.GNU.2024-03-08-19-40-46/portable-models-dir # 4: /usr/local/lib/kim-api/portable-models #=== KIM is looking for 'Simulator Models' in these directories === # 1: . # 2: /scratch.global/bwaters/jobs/bwaters/job-73e92f85-1fdb-4bad-95b3-bc2be82f886a-007-15a6fe92-a110-41f3-a2d1-7d0103c6de6a/TE_631244022605_000-and-SM_579243392924_000-1709929955/staged_job_files/repository/sm # 3: /home/tadmor/bwaters/.kim-api/2.3.0+GNU.GNU.GNU.2024-03-08-19-40-46/simulator-models-dir # 4: /usr/local/lib/kim-api/simulator-models #=== BEGIN kim init ========================================== # Using KIM Simulator Model : Sim_LAMMPS_CoreShell_MitchellFincham_1993_MgO__SM_579243392924_000 # For Simulator : LAMMPS 28 Mar 2023 - Update 1 # Running on : LAMMPS 2 Aug 2023 # # Conversion factors from metal to metal: variable _u_mass internal 1.000000000000e+00 variable _u_distance internal 1.000000000000e+00 variable _u_time internal 1.000000000000e+00 variable _u_energy internal 1.000000000000e+00 variable _u_velocity internal 1.000000000000e+00 variable _u_force internal 1.000000000000e+00 variable _u_torque internal 1.000000000000e+00 variable _u_temperature internal 1.000000000000e+00 variable _u_pressure internal 1.000000000000e+00 variable _u_viscosity internal 1.000000000000e+00 variable _u_charge internal 1.000000000000e+00 variable _u_dipole internal 1.000000000000e+00 variable _u_efield internal 1.000000000000e+00 variable _u_density internal 1.000000000000e+00 # units metal neighbor 2.0 bin # Angstroms timestep 1.0e-3 # picoseconds atom_style full neigh_modify one 4000 #=== END kim init ============================================ # Read and set up geometry, topology and model print "==============================================================" ============================================================== print "Input datafile = ${datafile}" Input datafile = input0.dat print "==============================================================" ============================================================== read_data ${datafile} read_data input0.dat Reading data file ... triclinic box = (0 0 0) to (25.5522 3.4729 7.5550342) with tilt (0 0.57915294 0) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading bond labelmap ... reading atoms ... 72 atoms scanning bonds ... 1 = max bonds/atom reading bonds ... 24 bonds Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 1 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.000 seconds read_data CPU = 0.013 seconds change_box all triclinic Changing box ... triclinic box = (0 0 0) to (25.5522 3.4729 7.5550342) with tilt (0 0.57915294 0) kim interactions fixed_types #=== BEGIN kim interactions ================================== variable kim_update equal 0 variable kim_periodic equal 1 comm_modify vel yes bond_style harmonic if "${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-XXXXXX6TEPSc/cs.lammps pair_coeff * * 0.0 1.0 0.0 0.0 0.0 # Mg2+ is unpolarized and does not have non-Coulombic self-interactions if """ $(is_typelabel(atom,Mg)) """ then """ mass Mg 24.305 """ """ set type Mg charge 2. """ mass Mg 24.305 set type Mg charge 2. Setting atom values ... 24 settings made for charge if """ $(is_typelabel(atom,OC)) """ then """ mass OC 14.639 """ """ set type OC charge 0.9345 """ mass OC 14.639 set type OC charge 0.9345 Setting atom values ... 24 settings made for charge if """ $(is_typelabel(atom,OS)) """ then """ mass OS 1.360 """ """ set type OS charge -2.9345 """ """ pair_coeff OS OS 22764.5 0.1490 0.0 20.37 0.0 """ mass OS 1.360 set type OS charge -2.9345 Setting atom values ... 24 settings made for charge pair_coeff OS OS 22764.5 0.1490 0.0 20.37 0.0 if """ $(is_typelabel(atom,Mg)) && $(is_typelabel(atom,OS)) """ then """ pair_coeff Mg OS 1346.6 0.2984 0.0 0.0 0.0 """ pair_coeff Mg OS 1346.6 0.2984 0.0 0.0 0.0 if """ $(is_typelabel(bond,OC-OS)) """ then """ bond_coeff OC-OS 51.71 0.0 """ bond_coeff OC-OS 51.71 0.0 if """ $(is_typelabel(bond,OS-OC)) """ then """ bond_coeff OS-OC 51.71 0.0 """ #=== END kim interactions ==================================== timestep $(0.00025*v__u_time) timestep 0.0002500000000000000052 # Set up variables that are in metal units regardless of model's native units variable fmax_eVperA equal fmax/${_u_force} variable fmax_eVperA equal fmax/1 variable delx_A equal (xhi-xlo)/${_u_distance} variable delx_A equal (xhi-xlo)/1 variable dely_A equal (yhi-ylo)/${_u_distance} variable dely_A equal (yhi-ylo)/1 variable delz_A equal (zhi-zlo)/${_u_distance} variable delz_A equal (zhi-zlo)/1 variable xy_A equal xy/${_u_distance} variable xy_A equal xy/1 variable xz_A equal xz/${_u_distance} variable xz_A equal xz/1 variable yz_A equal yz/${_u_distance} variable yz_A equal yz/1 variable E_eV equal pe/${_u_energy} # Note that we will use thermo_modify norm yes later, so this is automatically per atom variable E_eV equal pe/1 variable pxx_bar equal pxx/${_u_pressure} variable pxx_bar equal pxx/1 variable pyy_bar equal pyy/${_u_pressure} variable pyy_bar equal pyy/1 variable pzz_bar equal pzz/${_u_pressure} variable pzz_bar equal pzz/1 variable pxy_bar equal pxy/${_u_pressure} variable pxy_bar equal pxy/1 variable pyz_bar equal pyz/${_u_pressure} variable pyz_bar equal pyz/1 variable pxz_bar equal pxz/${_u_pressure} variable pxz_bar equal pxz/1 thermo 1000 thermo_style custom step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar pe pxx pyy pzz pxy pxz pyz thermo_modify norm yes # Do a sequence of minimizations alternating between box minimization and # minimization of internal atom positions variable num loop 1 100 label minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 1 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string 0 variable xhi_orig string $(xhi) variable xhi_orig string 25.552199999999999136 variable ylo_orig string $(ylo) variable ylo_orig string 0 variable yhi_orig string $(yhi) variable yhi_orig string 3.4729000000000000981 variable zlo_orig string $(zlo) variable zlo_orig string 0 variable zhi_orig string $(zhi) variable zhi_orig string 7.5550341969230991879 variable xy_orig string $(xy) variable xy_orig string 0 variable xz_orig string $(xz) variable xz_orig string 0.57915293603890027896 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 25.424438999999999567 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.424438999999999567 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 25.424438999999999567 y final 0 3.4555354999999998711 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.424438999999999567 y final 0 3.4555354999999998711 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 25.424438999999999567 y final 0 3.4555354999999998711 z final 0 7.5172590259384834965 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.424438999999999567 y final 0 3.4555354999999998711 z final 0 7.5172590259384834965 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.424438999999999567 y final 0 3.4555354999999998711 z final 0 7.5172590259384834965 xy final 0 xz final 0.57625717135870579977 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.424438999999999567 y final 0 3.4555354999999998711 z final 0 7.5172590259384834965 xy final 0 xz final 0.57625717135870579977 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (25.424439 3.4729 7.5550342) with tilt (0 0.57915294 0) triclinic box = (0 0 0) to (25.424439 3.4555355 7.5550342) with tilt (0 0.57915294 0) triclinic box = (0 0 0) to (25.424439 3.4555355 7.517259) with tilt (0 0.57915294 0) triclinic box = (0 0 0) to (25.424439 3.4555355 7.517259) with tilt (0 0.57915294 0) triclinic box = (0 0 0) to (25.424439 3.4555355 7.517259) with tilt (0 0.57625717 0) triclinic box = (0 0 0) to (25.424439 3.4555355 7.517259) with tilt (0 0.57625717 0) run 0 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 @Article{tadmor:elliott:2011, author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker}, title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels}, journal = {{JOM}}, year = 2011, volume = 63, number = 17, pages = {17}, doi = {10.1007/s11837-011-0102-6} } - OpenKIM potential: https://openkim.org/cite/SM_579243392924_000#item-citation CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18306839 estimated absolute RMS force accuracy = 1.6676079e-05 estimated relative force accuracy = 1.1580896e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 22 ghost atom cutoff = 22 binsize = 11, bins = 3 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) = 33.17 | 33.17 | 33.17 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.8521857 -13.518659 -28693.629 -33150.651 -28823.3 4.6666042e-10 -6382.3331 -4.6242206e-10 -13.518659 -28693.629 -33150.651 -28823.3 4.6666042e-10 -6382.3331 -4.6242206e-10 Loop time of 3.156e-06 on 1 procs for 0 steps with 72 atoms 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.156e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17887 ave 17887 max 17887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174262 ave 174262 max 174262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174262 Ave neighs/atom = 2420.3056 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 30222.526477795228857 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 25.430827049999997769 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.430827049999997769 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 25.430827049999997769 y final 0 3.4564037249999999268 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.430827049999997769 y final 0 3.4564037249999999268 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 25.430827049999997769 y final 0 3.4564037249999999268 z final 0 7.5191477844877141479 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.430827049999997769 y final 0 3.4564037249999999268 z final 0 7.5191477844877141479 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.430827049999997769 y final 0 3.4564037249999999268 z final 0 7.5191477844877141479 xy final 0 xz final 0.57640195959271545156 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.430827049999997769 y final 0 3.4564037249999999268 z final 0 7.5191477844877141479 xy final 0 xz final 0.57640195959271545156 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (25.430827 3.4555355 7.517259) with tilt (0 0.57625717 0) triclinic box = (0 0 0) to (25.430827 3.4564037 7.517259) with tilt (0 0.57625717 0) triclinic box = (0 0 0) to (25.430827 3.4564037 7.5191478) with tilt (0 0.57625717 0) triclinic box = (0 0 0) to (25.430827 3.4564037 7.5191478) with tilt (0 0.57625717 0) triclinic box = (0 0 0) to (25.430827 3.4564037 7.5191478) with tilt (0 0.57640196 0) triclinic box = (0 0 0) to (25.430827 3.4564037 7.5191478) with tilt (0 0.57640196 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) = 0.18306582 estimated absolute RMS force accuracy = 1.6674484e-05 estimated relative force accuracy = 1.1579788e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.17 | 33.17 | 33.17 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.8548276 -13.518524 -29665.163 -34277.907 -29842.789 8.2445858e-10 -6403.6017 -1.6473703e-10 -13.518524 -29665.163 -34277.907 -29842.789 8.2445858e-10 -6403.6017 -1.6473703e-10 Loop time of 1.703e-06 on 1 procs for 0 steps with 72 atoms 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.703e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17887 ave 17887 max 17887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174130 ave 174130 max 174130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174130 Ave neighs/atom = 2418.4722 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.437215099999999524 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.437215099999999524 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 25.437215099999999524 y final 0 3.4572719500000004267 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.437215099999999524 y final 0 3.4572719500000004267 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 25.437215099999999524 y final 0 3.4572719500000004267 z final 0 7.5210365430369456874 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.437215099999999524 y final 0 3.4572719500000004267 z final 0 7.5210365430369456874 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.437215099999999524 y final 0 3.4572719500000004267 z final 0 7.5210365430369456874 xy final 0 xz final 0.57654674782672521438 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.437215099999999524 y final 0 3.4572719500000004267 z final 0 7.5210365430369456874 xy final 0 xz final 0.57654674782672521438 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (25.437215 3.4564037 7.5191478) with tilt (0 0.57640196 0) triclinic box = (0 0 0) to (25.437215 3.457272 7.5191478) with tilt (0 0.57640196 0) triclinic box = (0 0 0) to (25.437215 3.457272 7.5210365) with tilt (0 0.57640196 0) triclinic box = (0 0 0) to (25.437215 3.457272 7.5210365) with tilt (0 0.57640196 0) triclinic box = (0 0 0) to (25.437215 3.457272 7.5210365) with tilt (0 0.57654675 0) triclinic box = (0 0 0) to (25.437215 3.457272 7.5210365) with tilt (0 0.57654675 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) = 0.18306325 estimated absolute RMS force accuracy = 1.667289e-05 estimated relative force accuracy = 1.1578681e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.17 | 33.17 | 33.17 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.8574624 -13.518391 -30633.703 -35402.547 -30859.362 1.5826719e-09 -6424.4777 -8.5889989e-11 -13.518391 -30633.703 -35402.547 -30859.362 1.5826719e-09 -6424.4777 -8.5889989e-11 Loop time of 1.893e-06 on 1 procs for 0 steps with 72 atoms 264.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.893e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17887 ave 17887 max 17887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174012 ave 174012 max 174012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174012 Ave neighs/atom = 2416.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.443603150000001278 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.443603150000001278 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 25.443603150000001278 y final 0 3.4581401750000000384 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.443603150000001278 y final 0 3.4581401750000000384 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 25.443603150000001278 y final 0 3.4581401750000000384 z final 0 7.5229253015861763387 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.443603150000001278 y final 0 3.4581401750000000384 z final 0 7.5229253015861763387 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.443603150000001278 y final 0 3.4581401750000000384 z final 0 7.5229253015861763387 xy final 0 xz final 0.5766915360607349772 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.443603150000001278 y final 0 3.4581401750000000384 z final 0 7.5229253015861763387 xy final 0 xz final 0.5766915360607349772 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (25.443603 3.457272 7.5210365) with tilt (0 0.57654675 0) triclinic box = (0 0 0) to (25.443603 3.4581402 7.5210365) with tilt (0 0.57654675 0) triclinic box = (0 0 0) to (25.443603 3.4581402 7.5229253) with tilt (0 0.57654675 0) triclinic box = (0 0 0) to (25.443603 3.4581402 7.5229253) with tilt (0 0.57654675 0) triclinic box = (0 0 0) to (25.443603 3.4581402 7.5229253) with tilt (0 0.57669154 0) triclinic box = (0 0 0) to (25.443603 3.4581402 7.5229253) with tilt (0 0.57669154 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) = 0.18306067 estimated absolute RMS force accuracy = 1.6671298e-05 estimated relative force accuracy = 1.1577576e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.17 | 33.17 | 33.17 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.8600983 -13.518249 -31598.952 -36522.391 -31872.469 1.4292305e-09 -6445.4351 -4.6166223e-11 -13.518249 -31598.952 -36522.391 -31872.469 1.4292305e-09 -6445.4351 -4.6166223e-11 Loop time of 1.533e-06 on 1 procs for 0 steps with 72 atoms 260.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.533e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17887 ave 17887 max 17887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173860 ave 173860 max 173860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173860 Ave neighs/atom = 2414.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.44999119999999948 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.44999119999999948 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 25.44999119999999948 y final 0 3.4590084000000000941 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.44999119999999948 y final 0 3.4590084000000000941 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 25.44999119999999948 y final 0 3.4590084000000000941 z final 0 7.5248140601354069901 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.44999119999999948 y final 0 3.4590084000000000941 z final 0 7.5248140601354069901 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.44999119999999948 y final 0 3.4590084000000000941 z final 0 7.5248140601354069901 xy final 0 xz final 0.57683632429474462899 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.44999119999999948 y final 0 3.4590084000000000941 z final 0 7.5248140601354069901 xy final 0 xz final 0.57683632429474462899 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (25.449991 3.4581402 7.5229253) with tilt (0 0.57669154 0) triclinic box = (0 0 0) to (25.449991 3.4590084 7.5229253) with tilt (0 0.57669154 0) triclinic box = (0 0 0) to (25.449991 3.4590084 7.5248141) with tilt (0 0.57669154 0) triclinic box = (0 0 0) to (25.449991 3.4590084 7.5248141) with tilt (0 0.57669154 0) triclinic box = (0 0 0) to (25.449991 3.4590084 7.5248141) with tilt (0 0.57683632 0) triclinic box = (0 0 0) to (25.449991 3.4590084 7.5248141) with tilt (0 0.57683632 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) = 0.1830581 estimated absolute RMS force accuracy = 1.6669708e-05 estimated relative force accuracy = 1.1576471e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.17 | 33.17 | 33.17 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.8627318 -13.518099 -32560.459 -37639.093 -32881.059 5.0674111e-09 -6466.6794 -4.7294464e-10 -13.518099 -32560.459 -37639.093 -32881.059 5.0674111e-09 -6466.6794 -4.7294464e-10 Loop time of 2.285e-06 on 1 procs for 0 steps with 72 atoms 218.8% 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 | | 2.285e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17887 ave 17887 max 17887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173756 ave 173756 max 173756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173756 Ave neighs/atom = 2413.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.456379249999997683 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.456379249999997683 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 25.456379249999997683 y final 0 3.4598766250000001499 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.456379249999997683 y final 0 3.4598766250000001499 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 25.456379249999997683 y final 0 3.4598766250000001499 z final 0 7.5267028186846376414 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.456379249999997683 y final 0 3.4598766250000001499 z final 0 7.5267028186846376414 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.456379249999997683 y final 0 3.4598766250000001499 z final 0 7.5267028186846376414 xy final 0 xz final 0.57698111252875439181 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.456379249999997683 y final 0 3.4598766250000001499 z final 0 7.5267028186846376414 xy final 0 xz final 0.57698111252875439181 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (25.456379 3.4590084 7.5248141) with tilt (0 0.57683632 0) triclinic box = (0 0 0) to (25.456379 3.4598766 7.5248141) with tilt (0 0.57683632 0) triclinic box = (0 0 0) to (25.456379 3.4598766 7.5267028) with tilt (0 0.57683632 0) triclinic box = (0 0 0) to (25.456379 3.4598766 7.5267028) with tilt (0 0.57683632 0) triclinic box = (0 0 0) to (25.456379 3.4598766 7.5267028) with tilt (0 0.57698111 0) triclinic box = (0 0 0) to (25.456379 3.4598766 7.5267028) with tilt (0 0.57698111 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) = 0.18305553 estimated absolute RMS force accuracy = 1.6668118e-05 estimated relative force accuracy = 1.1575368e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.17 | 33.17 | 33.17 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.8653332 -13.517948 -33518.932 -38752.48 -33887.629 -6.543147e-10 -6487.8488 6.5627406e-10 -13.517948 -33518.932 -38752.48 -33887.629 -6.543147e-10 -6487.8488 6.5627406e-10 Loop time of 1.823e-06 on 1 procs for 0 steps with 72 atoms 219.4% 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 | | 1.823e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17887 ave 17887 max 17887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173648 ave 173648 max 173648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173648 Ave neighs/atom = 2411.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.462767299999999437 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.462767299999999437 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 25.462767299999999437 y final 0 3.4607448500000002056 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.462767299999999437 y final 0 3.4607448500000002056 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 25.462767299999999437 y final 0 3.4607448500000002056 z final 0 7.5285915772338682928 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.462767299999999437 y final 0 3.4607448500000002056 z final 0 7.5285915772338682928 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.462767299999999437 y final 0 3.4607448500000002056 z final 0 7.5285915772338682928 xy final 0 xz final 0.57712590076276415463 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.462767299999999437 y final 0 3.4607448500000002056 z final 0 7.5285915772338682928 xy final 0 xz final 0.57712590076276415463 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (25.462767 3.4598766 7.5267028) with tilt (0 0.57698111 0) triclinic box = (0 0 0) to (25.462767 3.4607449 7.5267028) with tilt (0 0.57698111 0) triclinic box = (0 0 0) to (25.462767 3.4607449 7.5285916) with tilt (0 0.57698111 0) triclinic box = (0 0 0) to (25.462767 3.4607449 7.5285916) with tilt (0 0.57698111 0) triclinic box = (0 0 0) to (25.462767 3.4607449 7.5285916) with tilt (0 0.5771259 0) triclinic box = (0 0 0) to (25.462767 3.4607449 7.5285916) with tilt (0 0.5771259 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) = 0.18305296 estimated absolute RMS force accuracy = 1.6666531e-05 estimated relative force accuracy = 1.1574265e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.17 | 33.17 | 33.17 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.867941 -13.517796 -34474.977 -39862.645 -34891.934 -4.26076e-09 -6508.7157 -1.7742264e-10 -13.517796 -34474.977 -39862.645 -34891.934 -4.26076e-09 -6508.7157 -1.7742264e-10 Loop time of 1.503e-06 on 1 procs for 0 steps with 72 atoms 266.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.503e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17887 ave 17887 max 17887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173544 ave 173544 max 173544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173544 Ave neighs/atom = 2410.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.469155350000001192 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.469155350000001192 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 25.469155350000001192 y final 0 3.4616130750000002614 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.469155350000001192 y final 0 3.4616130750000002614 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 25.469155350000001192 y final 0 3.4616130750000002614 z final 0 7.5304803357830989441 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.469155350000001192 y final 0 3.4616130750000002614 z final 0 7.5304803357830989441 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.469155350000001192 y final 0 3.4616130750000002614 z final 0 7.5304803357830989441 xy final 0 xz final 0.57727068899677391745 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.469155350000001192 y final 0 3.4616130750000002614 z final 0 7.5304803357830989441 xy final 0 xz final 0.57727068899677391745 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (25.469155 3.4607449 7.5285916) with tilt (0 0.5771259 0) triclinic box = (0 0 0) to (25.469155 3.4616131 7.5285916) with tilt (0 0.5771259 0) triclinic box = (0 0 0) to (25.469155 3.4616131 7.5304803) with tilt (0 0.5771259 0) triclinic box = (0 0 0) to (25.469155 3.4616131 7.5304803) with tilt (0 0.5771259 0) triclinic box = (0 0 0) to (25.469155 3.4616131 7.5304803) with tilt (0 0.57727069 0) triclinic box = (0 0 0) to (25.469155 3.4616131 7.5304803) with tilt (0 0.57727069 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) = 0.18305039 estimated absolute RMS force accuracy = 1.6664945e-05 estimated relative force accuracy = 1.1573164e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.17 | 33.17 | 33.17 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.8705502 -13.517636 -35427.706 -40969.272 -35891.111 -3.5557462e-09 -6529.7061 -5.0746315e-10 -13.517636 -35427.706 -40969.272 -35891.111 -3.5557462e-09 -6529.7061 -5.0746315e-10 Loop time of 1.813e-06 on 1 procs for 0 steps with 72 atoms 220.6% 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 | | 1.813e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17887 ave 17887 max 17887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173440 ave 173440 max 173440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173440 Ave neighs/atom = 2408.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.475543399999999394 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.475543399999999394 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 25.475543399999999394 y final 0 3.4624812999999998731 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.475543399999999394 y final 0 3.4624812999999998731 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 25.475543399999999394 y final 0 3.4624812999999998731 z final 0 7.5323690943323295954 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.475543399999999394 y final 0 3.4624812999999998731 z final 0 7.5323690943323295954 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.475543399999999394 y final 0 3.4624812999999998731 z final 0 7.5323690943323295954 xy final 0 xz final 0.57741547723078356924 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.475543399999999394 y final 0 3.4624812999999998731 z final 0 7.5323690943323295954 xy final 0 xz final 0.57741547723078356924 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (25.475543 3.4616131 7.5304803) with tilt (0 0.57727069 0) triclinic box = (0 0 0) to (25.475543 3.4624813 7.5304803) with tilt (0 0.57727069 0) triclinic box = (0 0 0) to (25.475543 3.4624813 7.5323691) with tilt (0 0.57727069 0) triclinic box = (0 0 0) to (25.475543 3.4624813 7.5323691) with tilt (0 0.57727069 0) triclinic box = (0 0 0) to (25.475543 3.4624813 7.5323691) with tilt (0 0.57741548 0) triclinic box = (0 0 0) to (25.475543 3.4624813 7.5323691) with tilt (0 0.57741548 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) = 0.18304782 estimated absolute RMS force accuracy = 1.666336e-05 estimated relative force accuracy = 1.1572063e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.17 | 33.17 | 33.17 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.8731446 -13.517469 -36377.255 -42072.18 -36888.128 7.4227401e-09 -6550.8695 3.2045654e-10 -13.517469 -36377.255 -42072.18 -36888.128 7.4227401e-09 -6550.8695 3.2045654e-10 Loop time of 1.953e-06 on 1 procs for 0 steps with 72 atoms 256.0% 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 | | 1.953e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17887 ave 17887 max 17887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173304 ave 173304 max 173304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173304 Ave neighs/atom = 2407 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.481931449999997596 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.481931449999997596 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 25.481931449999997596 y final 0 3.4633495249999999288 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.481931449999997596 y final 0 3.4633495249999999288 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 25.481931449999997596 y final 0 3.4633495249999999288 z final 0 7.5342578528815602468 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.481931449999997596 y final 0 3.4633495249999999288 z final 0 7.5342578528815602468 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.481931449999997596 y final 0 3.4633495249999999288 z final 0 7.5342578528815602468 xy final 0 xz final 0.57756026546479333206 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.481931449999997596 y final 0 3.4633495249999999288 z final 0 7.5342578528815602468 xy final 0 xz final 0.57756026546479333206 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (25.481931 3.4624813 7.5323691) with tilt (0 0.57741548 0) triclinic box = (0 0 0) to (25.481931 3.4633495 7.5323691) with tilt (0 0.57741548 0) triclinic box = (0 0 0) to (25.481931 3.4633495 7.5342579) with tilt (0 0.57741548 0) triclinic box = (0 0 0) to (25.481931 3.4633495 7.5342579) with tilt (0 0.57741548 0) triclinic box = (0 0 0) to (25.481931 3.4633495 7.5342579) with tilt (0 0.57756027 0) triclinic box = (0 0 0) to (25.481931 3.4633495 7.5342579) with tilt (0 0.57756027 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) = 0.18304525 estimated absolute RMS force accuracy = 1.6661777e-05 estimated relative force accuracy = 1.1570964e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.17 | 33.17 | 33.17 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.8757126 -13.5173 -37323.393 -43170.9 -37881.97 1.5774321e-09 -6571.6352 8.5676584e-10 -13.5173 -37323.393 -43170.9 -37881.97 1.5774321e-09 -6571.6352 8.5676584e-10 Loop time of 1.634e-06 on 1 procs for 0 steps with 72 atoms 244.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.634e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17887 ave 17887 max 17887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173180 ave 173180 max 173180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173180 Ave neighs/atom = 2405.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.488319499999999351 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.488319499999999351 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 25.488319499999999351 y final 0 3.4642177500000004287 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.488319499999999351 y final 0 3.4642177500000004287 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 25.488319499999999351 y final 0 3.4642177500000004287 z final 0 7.5361466114307917863 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.488319499999999351 y final 0 3.4642177500000004287 z final 0 7.5361466114307917863 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.488319499999999351 y final 0 3.4642177500000004287 z final 0 7.5361466114307917863 xy final 0 xz final 0.57770505369880309487 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.488319499999999351 y final 0 3.4642177500000004287 z final 0 7.5361466114307917863 xy final 0 xz final 0.57770505369880309487 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (25.488319 3.4633495 7.5342579) with tilt (0 0.57756027 0) triclinic box = (0 0 0) to (25.488319 3.4642178 7.5342579) with tilt (0 0.57756027 0) triclinic box = (0 0 0) to (25.488319 3.4642178 7.5361466) with tilt (0 0.57756027 0) triclinic box = (0 0 0) to (25.488319 3.4642178 7.5361466) with tilt (0 0.57756027 0) triclinic box = (0 0 0) to (25.488319 3.4642178 7.5361466) with tilt (0 0.57770505 0) triclinic box = (0 0 0) to (25.488319 3.4642178 7.5361466) with tilt (0 0.57770505 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) = 0.18304269 estimated absolute RMS force accuracy = 1.6660195e-05 estimated relative force accuracy = 1.1569865e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.17 | 33.17 | 33.17 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.8782995 -13.517131 -38267.407 -44267.429 -38873.658 -5.6039662e-10 -6592.2132 -1.4096552e-09 -13.517131 -38267.407 -44267.429 -38873.658 -5.6039662e-10 -6592.2132 -1.4096552e-09 Loop time of 1.974e-06 on 1 procs for 0 steps with 72 atoms 202.6% 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 | | 1.974e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17887 ave 17887 max 17887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173062 ave 173062 max 173062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173062 Ave neighs/atom = 2403.6389 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.494707550000001106 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.494707550000001106 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 25.494707550000001106 y final 0 3.4650859750000000403 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.494707550000001106 y final 0 3.4650859750000000403 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 25.494707550000001106 y final 0 3.4650859750000000403 z final 0 7.5380353699800224376 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.494707550000001106 y final 0 3.4650859750000000403 z final 0 7.5380353699800224376 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.494707550000001106 y final 0 3.4650859750000000403 z final 0 7.5380353699800224376 xy final 0 xz final 0.57784984193281274667 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.494707550000001106 y final 0 3.4650859750000000403 z final 0 7.5380353699800224376 xy final 0 xz final 0.57784984193281274667 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (25.494708 3.4642178 7.5361466) with tilt (0 0.57770505 0) triclinic box = (0 0 0) to (25.494708 3.465086 7.5361466) with tilt (0 0.57770505 0) triclinic box = (0 0 0) to (25.494708 3.465086 7.5380354) with tilt (0 0.57770505 0) triclinic box = (0 0 0) to (25.494708 3.465086 7.5380354) with tilt (0 0.57770505 0) triclinic box = (0 0 0) to (25.494708 3.465086 7.5380354) with tilt (0 0.57784984 0) triclinic box = (0 0 0) to (25.494708 3.465086 7.5380354) with tilt (0 0.57784984 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) = 0.18304012 estimated absolute RMS force accuracy = 1.6658615e-05 estimated relative force accuracy = 1.1568768e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.17 | 33.17 | 33.17 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.8808725 -13.516948 -39208.244 -45359.001 -39860.062 4.9503281e-09 -6613.278 4.8706996e-10 -13.516948 -39208.244 -45359.001 -39860.062 4.9503281e-09 -6613.278 4.8706996e-10 Loop time of 1.563e-06 on 1 procs for 0 steps with 72 atoms 191.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.563e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17887 ave 17887 max 17887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172958 ave 172958 max 172958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172958 Ave neighs/atom = 2402.1944 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.501095599999999308 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.501095599999999308 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 25.501095599999999308 y final 0 3.4659542000000000961 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.501095599999999308 y final 0 3.4659542000000000961 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 25.501095599999999308 y final 0 3.4659542000000000961 z final 0 7.539924128529253089 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.501095599999999308 y final 0 3.4659542000000000961 z final 0 7.539924128529253089 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.501095599999999308 y final 0 3.4659542000000000961 z final 0 7.539924128529253089 xy final 0 xz final 0.57799463016682250949 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.501095599999999308 y final 0 3.4659542000000000961 z final 0 7.539924128529253089 xy final 0 xz final 0.57799463016682250949 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (25.501096 3.465086 7.5380354) with tilt (0 0.57784984 0) triclinic box = (0 0 0) to (25.501096 3.4659542 7.5380354) with tilt (0 0.57784984 0) triclinic box = (0 0 0) to (25.501096 3.4659542 7.5399241) with tilt (0 0.57784984 0) triclinic box = (0 0 0) to (25.501096 3.4659542 7.5399241) with tilt (0 0.57784984 0) triclinic box = (0 0 0) to (25.501096 3.4659542 7.5399241) with tilt (0 0.57799463 0) triclinic box = (0 0 0) to (25.501096 3.4659542 7.5399241) with tilt (0 0.57799463 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) = 0.18303755 estimated absolute RMS force accuracy = 1.6657037e-05 estimated relative force accuracy = 1.1567672e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.17 | 33.17 | 33.17 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.8834332 -13.516767 -40145.304 -46448.239 -40844.803 4.9118583e-10 -6633.9413 -2.6387816e-10 -13.516767 -40145.304 -46448.239 -40844.803 4.9118583e-10 -6633.9413 -2.6387816e-10 Loop time of 1.323e-06 on 1 procs for 0 steps with 72 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 | | 1.323e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17887 ave 17887 max 17887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172882 ave 172882 max 172882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172882 Ave neighs/atom = 2401.1389 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.50748364999999751 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.50748364999999751 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 25.50748364999999751 y final 0 3.4668224250000001518 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.50748364999999751 y final 0 3.4668224250000001518 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 25.50748364999999751 y final 0 3.4668224250000001518 z final 0 7.5418128870784837403 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.50748364999999751 y final 0 3.4668224250000001518 z final 0 7.5418128870784837403 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.50748364999999751 y final 0 3.4668224250000001518 z final 0 7.5418128870784837403 xy final 0 xz final 0.57813941840083216128 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.50748364999999751 y final 0 3.4668224250000001518 z final 0 7.5418128870784837403 xy final 0 xz final 0.57813941840083216128 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (25.507484 3.4659542 7.5399241) with tilt (0 0.57799463 0) triclinic box = (0 0 0) to (25.507484 3.4668224 7.5399241) with tilt (0 0.57799463 0) triclinic box = (0 0 0) to (25.507484 3.4668224 7.5418129) with tilt (0 0.57799463 0) triclinic box = (0 0 0) to (25.507484 3.4668224 7.5418129) with tilt (0 0.57799463 0) triclinic box = (0 0 0) to (25.507484 3.4668224 7.5418129) with tilt (0 0.57813942 0) triclinic box = (0 0 0) to (25.507484 3.4668224 7.5418129) with tilt (0 0.57813942 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) = 0.18303499 estimated absolute RMS force accuracy = 1.6655459e-05 estimated relative force accuracy = 1.1566576e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.17 | 33.17 | 33.17 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.885982 -13.51658 -41080.24 -47533.445 -41826.003 -4.8624936e-09 -6654.3951 -2.717132e-10 -13.51658 -41080.24 -47533.445 -41826.003 -4.8624936e-09 -6654.3951 -2.717132e-10 Loop time of 1.784e-06 on 1 procs for 0 steps with 72 atoms 280.3% 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 | | 1.784e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17887 ave 17887 max 17887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172790 ave 172790 max 172790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172790 Ave neighs/atom = 2399.8611 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.513871699999999265 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.513871699999999265 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 25.513871699999999265 y final 0 3.4676906500000002076 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.513871699999999265 y final 0 3.4676906500000002076 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 25.513871699999999265 y final 0 3.4676906500000002076 z final 0 7.5437016456277152798 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.513871699999999265 y final 0 3.4676906500000002076 z final 0 7.5437016456277152798 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.513871699999999265 y final 0 3.4676906500000002076 z final 0 7.5437016456277152798 xy final 0 xz final 0.5782842066348419241 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.513871699999999265 y final 0 3.4676906500000002076 z final 0 7.5437016456277152798 xy final 0 xz final 0.5782842066348419241 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (25.513872 3.4668224 7.5418129) with tilt (0 0.57813942 0) triclinic box = (0 0 0) to (25.513872 3.4676907 7.5418129) with tilt (0 0.57813942 0) triclinic box = (0 0 0) to (25.513872 3.4676907 7.5437016) with tilt (0 0.57813942 0) triclinic box = (0 0 0) to (25.513872 3.4676907 7.5437016) with tilt (0 0.57813942 0) triclinic box = (0 0 0) to (25.513872 3.4676907 7.5437016) with tilt (0 0.57828421 0) triclinic box = (0 0 0) to (25.513872 3.4676907 7.5437016) with tilt (0 0.57828421 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) = 0.18303242 estimated absolute RMS force accuracy = 1.6653884e-05 estimated relative force accuracy = 1.1565482e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.17 | 33.17 | 33.17 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.8885383 -13.516391 -42012.169 -48615.815 -42804.534 1.6010319e-09 -6675.4617 4.3093424e-10 -13.516391 -42012.169 -48615.815 -42804.534 1.6010319e-09 -6675.4617 4.3093424e-10 Loop time of 1.553e-06 on 1 procs for 0 steps with 72 atoms 322.0% 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 | | 1.553e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17753 ave 17753 max 17753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172638 ave 172638 max 172638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172638 Ave neighs/atom = 2397.75 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.52025975000000102 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.52025975000000102 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 25.52025975000000102 y final 0 3.4685588750000002634 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.52025975000000102 y final 0 3.4685588750000002634 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 25.52025975000000102 y final 0 3.4685588750000002634 z final 0 7.5455904041769459312 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.52025975000000102 y final 0 3.4685588750000002634 z final 0 7.5455904041769459312 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.52025975000000102 y final 0 3.4685588750000002634 z final 0 7.5455904041769459312 xy final 0 xz final 0.57842899486885168692 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.52025975000000102 y final 0 3.4685588750000002634 z final 0 7.5455904041769459312 xy final 0 xz final 0.57842899486885168692 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (25.52026 3.4676907 7.5437016) with tilt (0 0.57828421 0) triclinic box = (0 0 0) to (25.52026 3.4685589 7.5437016) with tilt (0 0.57828421 0) triclinic box = (0 0 0) to (25.52026 3.4685589 7.5455904) with tilt (0 0.57828421 0) triclinic box = (0 0 0) to (25.52026 3.4685589 7.5455904) with tilt (0 0.57828421 0) triclinic box = (0 0 0) to (25.52026 3.4685589 7.5455904) with tilt (0 0.57842899 0) triclinic box = (0 0 0) to (25.52026 3.4685589 7.5455904) with tilt (0 0.57842899 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) = 0.18302986 estimated absolute RMS force accuracy = 1.6652309e-05 estimated relative force accuracy = 1.1564389e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.17 | 33.17 | 33.17 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.8910802 -13.516195 -42940.285 -49694.756 -43778.631 3.5729453e-10 -6695.9844 -7.7196168e-10 -13.516195 -42940.285 -49694.756 -43778.631 3.5729453e-10 -6695.9844 -7.7196168e-10 Loop time of 1.913e-06 on 1 procs for 0 steps with 72 atoms 261.4% 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 | | 1.913e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17753 ave 17753 max 17753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172526 ave 172526 max 172526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172526 Ave neighs/atom = 2396.1944 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.526647799999999222 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.526647799999999222 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 25.526647799999999222 y final 0 3.469427099999999875 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.526647799999999222 y final 0 3.469427099999999875 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 25.526647799999999222 y final 0 3.469427099999999875 z final 0 7.5474791627261756943 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.526647799999999222 y final 0 3.469427099999999875 z final 0 7.5474791627261756943 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.526647799999999222 y final 0 3.469427099999999875 z final 0 7.5474791627261756943 xy final 0 xz final 0.57857378310286133871 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.526647799999999222 y final 0 3.469427099999999875 z final 0 7.5474791627261756943 xy final 0 xz final 0.57857378310286133871 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (25.526648 3.4685589 7.5455904) with tilt (0 0.57842899 0) triclinic box = (0 0 0) to (25.526648 3.4694271 7.5455904) with tilt (0 0.57842899 0) triclinic box = (0 0 0) to (25.526648 3.4694271 7.5474792) with tilt (0 0.57842899 0) triclinic box = (0 0 0) to (25.526648 3.4694271 7.5474792) with tilt (0 0.57842899 0) triclinic box = (0 0 0) to (25.526648 3.4694271 7.5474792) with tilt (0 0.57857378 0) triclinic box = (0 0 0) to (25.526648 3.4694271 7.5474792) with tilt (0 0.57857378 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) = 0.18302729 estimated absolute RMS force accuracy = 1.6650737e-05 estimated relative force accuracy = 1.1563297e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.17 | 33.17 | 33.17 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.8936081 -13.515993 -43866.038 -50769.362 -44750.362 -7.6208112e-09 -6716.4229 -5.7776869e-10 -13.515993 -43866.038 -50769.362 -44750.362 -7.6208112e-09 -6716.4229 -5.7776869e-10 Loop time of 2.094e-06 on 1 procs for 0 steps with 72 atoms 238.8% 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 | | 2.094e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17753 ave 17753 max 17753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172464 ave 172464 max 172464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172464 Ave neighs/atom = 2395.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.533035849999997424 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.533035849999997424 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 25.533035849999997424 y final 0 3.4702953249999999308 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.533035849999997424 y final 0 3.4702953249999999308 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 25.533035849999997424 y final 0 3.4702953249999999308 z final 0 7.5493679212754063457 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.533035849999997424 y final 0 3.4702953249999999308 z final 0 7.5493679212754063457 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.533035849999997424 y final 0 3.4702953249999999308 z final 0 7.5493679212754063457 xy final 0 xz final 0.57871857133687110153 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.533035849999997424 y final 0 3.4702953249999999308 z final 0 7.5493679212754063457 xy final 0 xz final 0.57871857133687110153 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (25.533036 3.4694271 7.5474792) with tilt (0 0.57857378 0) triclinic box = (0 0 0) to (25.533036 3.4702953 7.5474792) with tilt (0 0.57857378 0) triclinic box = (0 0 0) to (25.533036 3.4702953 7.5493679) with tilt (0 0.57857378 0) triclinic box = (0 0 0) to (25.533036 3.4702953 7.5493679) with tilt (0 0.57857378 0) triclinic box = (0 0 0) to (25.533036 3.4702953 7.5493679) with tilt (0 0.57871857 0) triclinic box = (0 0 0) to (25.533036 3.4702953 7.5493679) with tilt (0 0.57871857 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) = 0.18302473 estimated absolute RMS force accuracy = 1.6649165e-05 estimated relative force accuracy = 1.1562205e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.17 | 33.17 | 33.17 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.8961232 -13.515791 -44789.087 -51841.4 -45720.057 -1.238108e-09 -6737.2018 -2.637111e-10 -13.515791 -44789.087 -51841.4 -45720.057 -1.238108e-09 -6737.2018 -2.637111e-10 Loop time of 1.072e-06 on 1 procs for 0 steps with 72 atoms 186.6% 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 | | 1.072e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17753 ave 17753 max 17753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172370 ave 172370 max 172370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172370 Ave neighs/atom = 2394.0278 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.539423899999999179 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.539423899999999179 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 25.539423899999999179 y final 0 3.4711635500000004306 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.539423899999999179 y final 0 3.4711635500000004306 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 25.539423899999999179 y final 0 3.4711635500000004306 z final 0 7.5512566798246378852 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.539423899999999179 y final 0 3.4711635500000004306 z final 0 7.5512566798246378852 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.539423899999999179 y final 0 3.4711635500000004306 z final 0 7.5512566798246378852 xy final 0 xz final 0.57886335957088086435 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.539423899999999179 y final 0 3.4711635500000004306 z final 0 7.5512566798246378852 xy final 0 xz final 0.57886335957088086435 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (25.539424 3.4702953 7.5493679) with tilt (0 0.57871857 0) triclinic box = (0 0 0) to (25.539424 3.4711636 7.5493679) with tilt (0 0.57871857 0) triclinic box = (0 0 0) to (25.539424 3.4711636 7.5512567) with tilt (0 0.57871857 0) triclinic box = (0 0 0) to (25.539424 3.4711636 7.5512567) with tilt (0 0.57871857 0) triclinic box = (0 0 0) to (25.539424 3.4711636 7.5512567) with tilt (0 0.57886336 0) triclinic box = (0 0 0) to (25.539424 3.4711636 7.5512567) with tilt (0 0.57886336 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) = 0.18302217 estimated absolute RMS force accuracy = 1.6647596e-05 estimated relative force accuracy = 1.1561115e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.17 | 33.17 | 33.17 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.8986508 -13.515583 -45708.933 -52909.527 -46685.127 -3.7412471e-09 -6757.7198 4.139451e-11 -13.515583 -45708.933 -52909.527 -46685.127 -3.7412471e-09 -6757.7198 4.139451e-11 Loop time of 7.11e-07 on 1 procs for 0 steps with 72 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17753 ave 17753 max 17753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172274 ave 172274 max 172274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172274 Ave neighs/atom = 2392.6944 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.545811950000000934 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.545811950000000934 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 25.545811950000000934 y final 0 3.4720317750000000423 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.545811950000000934 y final 0 3.4720317750000000423 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 25.545811950000000934 y final 0 3.4720317750000000423 z final 0 7.5531454383738685365 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.545811950000000934 y final 0 3.4720317750000000423 z final 0 7.5531454383738685365 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.545811950000000934 y final 0 3.4720317750000000423 z final 0 7.5531454383738685365 xy final 0 xz final 0.57900814780489051614 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.545811950000000934 y final 0 3.4720317750000000423 z final 0 7.5531454383738685365 xy final 0 xz final 0.57900814780489051614 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (25.545812 3.4711636 7.5512567) with tilt (0 0.57886336 0) triclinic box = (0 0 0) to (25.545812 3.4720318 7.5512567) with tilt (0 0.57886336 0) triclinic box = (0 0 0) to (25.545812 3.4720318 7.5531454) with tilt (0 0.57886336 0) triclinic box = (0 0 0) to (25.545812 3.4720318 7.5531454) with tilt (0 0.57886336 0) triclinic box = (0 0 0) to (25.545812 3.4720318 7.5531454) with tilt (0 0.57900815 0) triclinic box = (0 0 0) to (25.545812 3.4720318 7.5531454) with tilt (0 0.57900815 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) = 0.18301961 estimated absolute RMS force accuracy = 1.6646027e-05 estimated relative force accuracy = 1.1560026e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.17 | 33.17 | 33.17 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.9011577 -13.515366 -46625.469 -53974.326 -47647.765 1.6462358e-10 -6778.0746 4.1202078e-10 -13.515366 -46625.469 -53974.326 -47647.765 1.6462358e-10 -6778.0746 4.1202078e-10 Loop time of 1.432e-06 on 1 procs for 0 steps with 72 atoms 209.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.432e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17753 ave 17753 max 17753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172238 ave 172238 max 172238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172238 Ave neighs/atom = 2392.1944 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.552199999999999136 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.552199999999999136 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 25.552199999999999136 y final 0 3.4729000000000000981 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.552199999999999136 y final 0 3.4729000000000000981 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 25.552199999999999136 y final 0 3.4729000000000000981 z final 0 7.5550341969230991879 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.552199999999999136 y final 0 3.4729000000000000981 z final 0 7.5550341969230991879 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.552199999999999136 y final 0 3.4729000000000000981 z final 0 7.5550341969230991879 xy final 0 xz final 0.57915293603890027896 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.552199999999999136 y final 0 3.4729000000000000981 z final 0 7.5550341969230991879 xy final 0 xz final 0.57915293603890027896 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (25.5522 3.4720318 7.5531454) with tilt (0 0.57900815 0) triclinic box = (0 0 0) to (25.5522 3.4729 7.5531454) with tilt (0 0.57900815 0) triclinic box = (0 0 0) to (25.5522 3.4729 7.5550342) with tilt (0 0.57900815 0) triclinic box = (0 0 0) to (25.5522 3.4729 7.5550342) with tilt (0 0.57900815 0) triclinic box = (0 0 0) to (25.5522 3.4729 7.5550342) with tilt (0 0.57915294 0) triclinic box = (0 0 0) to (25.5522 3.4729 7.5550342) with tilt (0 0.57915294 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) = 0.18301704 estimated absolute RMS force accuracy = 1.664446e-05 estimated relative force accuracy = 1.1558938e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.17 | 33.17 | 33.17 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.903651 -13.515152 -47539.447 -55036.363 -48608.079 8.092836e-09 -6798.4954 -4.3305847e-11 -13.515152 -47539.447 -55036.363 -48608.079 8.092836e-09 -6798.4954 -4.3305847e-11 Loop time of 9.92e-07 on 1 procs for 0 steps with 72 atoms 201.6% 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 | | 9.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17753 ave 17753 max 17753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172126 ave 172126 max 172126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172126 Ave neighs/atom = 2390.6389 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.558588050000000891 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.558588050000000891 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 25.558588050000000891 y final 0 3.4737682250000005979 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.558588050000000891 y final 0 3.4737682250000005979 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 25.558588050000000891 y final 0 3.4737682250000005979 z final 0 7.5569229554723307274 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.558588050000000891 y final 0 3.4737682250000005979 z final 0 7.5569229554723307274 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.558588050000000891 y final 0 3.4737682250000005979 z final 0 7.5569229554723307274 xy final 0 xz final 0.57929772427291004178 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.558588050000000891 y final 0 3.4737682250000005979 z final 0 7.5569229554723307274 xy final 0 xz final 0.57929772427291004178 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (25.558588 3.4729 7.5550342) with tilt (0 0.57915294 0) triclinic box = (0 0 0) to (25.558588 3.4737682 7.5550342) with tilt (0 0.57915294 0) triclinic box = (0 0 0) to (25.558588 3.4737682 7.556923) with tilt (0 0.57915294 0) triclinic box = (0 0 0) to (25.558588 3.4737682 7.556923) with tilt (0 0.57915294 0) triclinic box = (0 0 0) to (25.558588 3.4737682 7.556923) with tilt (0 0.57929772 0) triclinic box = (0 0 0) to (25.558588 3.4737682 7.556923) with tilt (0 0.57929772 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) = 0.18301448 estimated absolute RMS force accuracy = 1.6642895e-05 estimated relative force accuracy = 1.1557851e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.17 | 33.17 | 33.17 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.9061464 -13.51493 -48450.534 -56093.979 -49564.841 4.7151013e-09 -6818.5674 -7.5935895e-10 -13.51493 -48450.534 -56093.979 -49564.841 4.7151013e-09 -6818.5674 -7.5935895e-10 Loop time of 9.72e-07 on 1 procs for 0 steps with 72 atoms 205.8% 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 | | 9.72e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17753 ave 17753 max 17753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172046 ave 172046 max 172046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172046 Ave neighs/atom = 2389.5278 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.564976099999999093 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.564976099999999093 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 25.564976099999999093 y final 0 3.4746364499999997655 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.564976099999999093 y final 0 3.4746364499999997655 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 25.564976099999999093 y final 0 3.4746364499999997655 z final 0 7.5588117140215604906 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.564976099999999093 y final 0 3.4746364499999997655 z final 0 7.5588117140215604906 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.564976099999999093 y final 0 3.4746364499999997655 z final 0 7.5588117140215604906 xy final 0 xz final 0.57944251250691969357 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.564976099999999093 y final 0 3.4746364499999997655 z final 0 7.5588117140215604906 xy final 0 xz final 0.57944251250691969357 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (25.564976 3.4737682 7.556923) with tilt (0 0.57929772 0) triclinic box = (0 0 0) to (25.564976 3.4746364 7.556923) with tilt (0 0.57929772 0) triclinic box = (0 0 0) to (25.564976 3.4746364 7.5588117) with tilt (0 0.57929772 0) triclinic box = (0 0 0) to (25.564976 3.4746364 7.5588117) with tilt (0 0.57929772 0) triclinic box = (0 0 0) to (25.564976 3.4746364 7.5588117) with tilt (0 0.57944251 0) triclinic box = (0 0 0) to (25.564976 3.4746364 7.5588117) with tilt (0 0.57944251 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) = 0.18301192 estimated absolute RMS force accuracy = 1.6641331e-05 estimated relative force accuracy = 1.1556765e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.17 | 33.17 | 33.17 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.908638 -13.514701 -49358.006 -57148.86 -50517.403 3.3705505e-09 -6838.9455 -6.3852672e-10 -13.514701 -49358.006 -57148.86 -50517.403 3.3705505e-09 -6838.9455 -6.3852672e-10 Loop time of 1.012e-06 on 1 procs for 0 steps with 72 atoms 197.6% 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 | | 1.012e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17753 ave 17753 max 17753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171958 ave 171958 max 171958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171958 Ave neighs/atom = 2388.3056 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.571364150000000848 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.571364150000000848 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 25.571364150000000848 y final 0 3.4755046750000002653 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.571364150000000848 y final 0 3.4755046750000002653 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 25.571364150000000848 y final 0 3.4755046750000002653 z final 0 7.5607004725707920301 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.571364150000000848 y final 0 3.4755046750000002653 z final 0 7.5607004725707920301 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.571364150000000848 y final 0 3.4755046750000002653 z final 0 7.5607004725707920301 xy final 0 xz final 0.57958730074092945639 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.571364150000000848 y final 0 3.4755046750000002653 z final 0 7.5607004725707920301 xy final 0 xz final 0.57958730074092945639 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (25.571364 3.4746364 7.5588117) with tilt (0 0.57944251 0) triclinic box = (0 0 0) to (25.571364 3.4755047 7.5588117) with tilt (0 0.57944251 0) triclinic box = (0 0 0) to (25.571364 3.4755047 7.5607005) with tilt (0 0.57944251 0) triclinic box = (0 0 0) to (25.571364 3.4755047 7.5607005) with tilt (0 0.57944251 0) triclinic box = (0 0 0) to (25.571364 3.4755047 7.5607005) with tilt (0 0.5795873 0) triclinic box = (0 0 0) to (25.571364 3.4755047 7.5607005) with tilt (0 0.5795873 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) = 0.18300936 estimated absolute RMS force accuracy = 1.6639769e-05 estimated relative force accuracy = 1.155568e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.17 | 33.17 | 33.17 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.9111168 -13.514474 -50263.068 -58201.243 -51468.125 -2.1726636e-09 -6859.0895 -1.0227227e-10 -13.514474 -50263.068 -58201.243 -51468.125 -2.1726636e-09 -6859.0895 -1.0227227e-10 Loop time of 1.122e-06 on 1 procs for 0 steps with 72 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.122e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17753 ave 17753 max 17753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171844 ave 171844 max 171844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171844 Ave neighs/atom = 2386.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.577752199999995497 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.577752199999995497 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 25.577752199999995497 y final 0 3.476372899999999877 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.577752199999995497 y final 0 3.476372899999999877 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 25.577752199999995497 y final 0 3.476372899999999877 z final 0 7.5625892311200217932 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.577752199999995497 y final 0 3.476372899999999877 z final 0 7.5625892311200217932 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.577752199999995497 y final 0 3.476372899999999877 z final 0 7.5625892311200217932 xy final 0 xz final 0.57973208897493910818 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.577752199999995497 y final 0 3.476372899999999877 z final 0 7.5625892311200217932 xy final 0 xz final 0.57973208897493910818 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (25.577752 3.4755047 7.5607005) with tilt (0 0.5795873 0) triclinic box = (0 0 0) to (25.577752 3.4763729 7.5607005) with tilt (0 0.5795873 0) triclinic box = (0 0 0) to (25.577752 3.4763729 7.5625892) with tilt (0 0.5795873 0) triclinic box = (0 0 0) to (25.577752 3.4763729 7.5625892) with tilt (0 0.5795873 0) triclinic box = (0 0 0) to (25.577752 3.4763729 7.5625892) with tilt (0 0.57973209 0) triclinic box = (0 0 0) to (25.577752 3.4763729 7.5625892) with tilt (0 0.57973209 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) = 0.1830068 estimated absolute RMS force accuracy = 1.6638208e-05 estimated relative force accuracy = 1.1554596e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.17 | 33.17 | 33.17 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.9135814 -13.514238 -51165.108 -59249.123 -52415.758 -1.8116377e-09 -6879.2528 4.5538982e-10 -13.514238 -51165.108 -59249.123 -52415.758 -1.8116377e-09 -6879.2528 4.5538982e-10 Loop time of 9.72e-07 on 1 procs for 0 steps with 72 atoms 205.8% 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 | | 9.72e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17753 ave 17753 max 17753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171776 ave 171776 max 171776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171776 Ave neighs/atom = 2385.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.584140249999997252 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.584140249999997252 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 25.584140249999997252 y final 0 3.4772411249999999328 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.584140249999997252 y final 0 3.4772411249999999328 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 25.584140249999997252 y final 0 3.4772411249999999328 z final 0 7.5644779896692524446 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.584140249999997252 y final 0 3.4772411249999999328 z final 0 7.5644779896692524446 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.584140249999997252 y final 0 3.4772411249999999328 z final 0 7.5644779896692524446 xy final 0 xz final 0.579876877208948871 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.584140249999997252 y final 0 3.4772411249999999328 z final 0 7.5644779896692524446 xy final 0 xz final 0.579876877208948871 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (25.58414 3.4763729 7.5625892) with tilt (0 0.57973209 0) triclinic box = (0 0 0) to (25.58414 3.4772411 7.5625892) with tilt (0 0.57973209 0) triclinic box = (0 0 0) to (25.58414 3.4772411 7.564478) with tilt (0 0.57973209 0) triclinic box = (0 0 0) to (25.58414 3.4772411 7.564478) with tilt (0 0.57973209 0) triclinic box = (0 0 0) to (25.58414 3.4772411 7.564478) with tilt (0 0.57987688 0) triclinic box = (0 0 0) to (25.58414 3.4772411 7.564478) with tilt (0 0.57987688 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) = 0.18300425 estimated absolute RMS force accuracy = 1.6636648e-05 estimated relative force accuracy = 1.1553513e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.17 | 33.17 | 33.17 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.9160447 -13.513998 -52063.863 -60293.826 -53359.33 -2.1042871e-10 -6899.8827 -1.1044357e-09 -13.513998 -52063.863 -60293.826 -53359.33 -2.1042871e-10 -6899.8827 -1.1044357e-09 Loop time of 7.61e-07 on 1 procs for 0 steps with 72 atoms 131.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17753 ave 17753 max 17753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171696 ave 171696 max 171696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171696 Ave neighs/atom = 2384.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.590528299999999007 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.590528299999999007 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 25.590528299999999007 y final 0 3.4781093500000004326 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.590528299999999007 y final 0 3.4781093500000004326 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 25.590528299999999007 y final 0 3.4781093500000004326 z final 0 7.5663667482184839841 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.590528299999999007 y final 0 3.4781093500000004326 z final 0 7.5663667482184839841 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.590528299999999007 y final 0 3.4781093500000004326 z final 0 7.5663667482184839841 xy final 0 xz final 0.58002166544295863382 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.590528299999999007 y final 0 3.4781093500000004326 z final 0 7.5663667482184839841 xy final 0 xz final 0.58002166544295863382 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (25.590528 3.4772411 7.564478) with tilt (0 0.57987688 0) triclinic box = (0 0 0) to (25.590528 3.4781094 7.564478) with tilt (0 0.57987688 0) triclinic box = (0 0 0) to (25.590528 3.4781094 7.5663667) with tilt (0 0.57987688 0) triclinic box = (0 0 0) to (25.590528 3.4781094 7.5663667) with tilt (0 0.57987688 0) triclinic box = (0 0 0) to (25.590528 3.4781094 7.5663667) with tilt (0 0.58002167 0) triclinic box = (0 0 0) to (25.590528 3.4781094 7.5663667) with tilt (0 0.58002167 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) = 0.18300169 estimated absolute RMS force accuracy = 1.663509e-05 estimated relative force accuracy = 1.1552431e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.17 | 33.17 | 33.17 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.9185052 -13.513754 -52960.613 -61336.01 -54300.181 -8.4833475e-09 -6920.0436 -3.9047586e-11 -13.513754 -52960.613 -61336.01 -54300.181 -8.4833475e-09 -6920.0436 -3.9047586e-11 Loop time of 8.02e-07 on 1 procs for 0 steps with 72 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17753 ave 17753 max 17753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171542 ave 171542 max 171542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171542 Ave neighs/atom = 2382.5278 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.596916349999997209 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.596916349999997209 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 25.596916349999997209 y final 0 3.4789775749999996002 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.596916349999997209 y final 0 3.4789775749999996002 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 25.596916349999997209 y final 0 3.4789775749999996002 z final 0 7.5682555067677137473 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.596916349999997209 y final 0 3.4789775749999996002 z final 0 7.5682555067677137473 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.596916349999997209 y final 0 3.4789775749999996002 z final 0 7.5682555067677137473 xy final 0 xz final 0.58016645367696828561 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.596916349999997209 y final 0 3.4789775749999996002 z final 0 7.5682555067677137473 xy final 0 xz final 0.58016645367696828561 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (25.596916 3.4781094 7.5663667) with tilt (0 0.58002167 0) triclinic box = (0 0 0) to (25.596916 3.4789776 7.5663667) with tilt (0 0.58002167 0) triclinic box = (0 0 0) to (25.596916 3.4789776 7.5682555) with tilt (0 0.58002167 0) triclinic box = (0 0 0) to (25.596916 3.4789776 7.5682555) with tilt (0 0.58002167 0) triclinic box = (0 0 0) to (25.596916 3.4789776 7.5682555) with tilt (0 0.58016645 0) triclinic box = (0 0 0) to (25.596916 3.4789776 7.5682555) with tilt (0 0.58016645 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) = 0.18299913 estimated absolute RMS force accuracy = 1.6633534e-05 estimated relative force accuracy = 1.155135e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.17 | 33.17 | 33.17 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.9209491 -13.513505 -53853.619 -62373.765 -55238.552 3.5766439e-09 -6940.3369 -2.6110255e-10 -13.513505 -53853.619 -62373.765 -55238.552 3.5766439e-09 -6940.3369 -2.6110255e-10 Loop time of 7.81e-07 on 1 procs for 0 steps with 72 atoms 256.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.81e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17753 ave 17753 max 17753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171498 ave 171498 max 171498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171498 Ave neighs/atom = 2381.9167 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.603304399999998964 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.603304399999998964 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 25.603304399999998964 y final 0 3.4798458000000001 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.603304399999998964 y final 0 3.4798458000000001 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 25.603304399999998964 y final 0 3.4798458000000001 z final 0 7.5701442653169452868 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.603304399999998964 y final 0 3.4798458000000001 z final 0 7.5701442653169452868 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.603304399999998964 y final 0 3.4798458000000001 z final 0 7.5701442653169452868 xy final 0 xz final 0.58031124191097804843 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.603304399999998964 y final 0 3.4798458000000001 z final 0 7.5701442653169452868 xy final 0 xz final 0.58031124191097804843 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (25.603304 3.4789776 7.5682555) with tilt (0 0.58016645 0) triclinic box = (0 0 0) to (25.603304 3.4798458 7.5682555) with tilt (0 0.58016645 0) triclinic box = (0 0 0) to (25.603304 3.4798458 7.5701443) with tilt (0 0.58016645 0) triclinic box = (0 0 0) to (25.603304 3.4798458 7.5701443) with tilt (0 0.58016645 0) triclinic box = (0 0 0) to (25.603304 3.4798458 7.5701443) with tilt (0 0.58031124 0) triclinic box = (0 0 0) to (25.603304 3.4798458 7.5701443) with tilt (0 0.58031124 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) = 0.18299657 estimated absolute RMS force accuracy = 1.6631979e-05 estimated relative force accuracy = 1.155027e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.17 | 33.17 | 33.17 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.9233823 -13.513258 -54744.025 -63409.47 -56174.368 -7.4072123e-09 -6960.5256 -3.996368e-10 -13.513258 -54744.025 -63409.47 -56174.368 -7.4072123e-09 -6960.5256 -3.996368e-10 Loop time of 7.52e-07 on 1 procs for 0 steps with 72 atoms 266.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17753 ave 17753 max 17753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171374 ave 171374 max 171374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171374 Ave neighs/atom = 2380.1944 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.609692450000000719 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.609692450000000719 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 25.609692450000000719 y final 0 3.4807140250000005999 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.609692450000000719 y final 0 3.4807140250000005999 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 25.609692450000000719 y final 0 3.4807140250000005999 z final 0 7.5720330238661768263 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.609692450000000719 y final 0 3.4807140250000005999 z final 0 7.5720330238661768263 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.609692450000000719 y final 0 3.4807140250000005999 z final 0 7.5720330238661768263 xy final 0 xz final 0.58045603014498781125 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.609692450000000719 y final 0 3.4807140250000005999 z final 0 7.5720330238661768263 xy final 0 xz final 0.58045603014498781125 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (25.609692 3.4798458 7.5701443) with tilt (0 0.58031124 0) triclinic box = (0 0 0) to (25.609692 3.480714 7.5701443) with tilt (0 0.58031124 0) triclinic box = (0 0 0) to (25.609692 3.480714 7.572033) with tilt (0 0.58031124 0) triclinic box = (0 0 0) to (25.609692 3.480714 7.572033) with tilt (0 0.58031124 0) triclinic box = (0 0 0) to (25.609692 3.480714 7.572033) with tilt (0 0.58045603 0) triclinic box = (0 0 0) to (25.609692 3.480714 7.572033) with tilt (0 0.58045603 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) = 0.18299402 estimated absolute RMS force accuracy = 1.6630425e-05 estimated relative force accuracy = 1.1549191e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.17 | 33.17 | 33.17 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.9258206 -13.512997 -55631.597 -64440.131 -57105.365 -1.0728102e-09 -6980.382 7.9031087e-10 -13.512997 -55631.597 -64440.131 -57105.365 -1.0728102e-09 -6980.382 7.9031087e-10 Loop time of 8.11e-07 on 1 procs for 0 steps with 72 atoms 123.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17753 ave 17753 max 17753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171302 ave 171302 max 171302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171302 Ave neighs/atom = 2379.1944 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.616080499999998921 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.616080499999998921 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 25.616080499999998921 y final 0 3.4815822499999997675 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.616080499999998921 y final 0 3.4815822499999997675 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 25.616080499999998921 y final 0 3.4815822499999997675 z final 0 7.5739217824154065895 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.616080499999998921 y final 0 3.4815822499999997675 z final 0 7.5739217824154065895 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.616080499999998921 y final 0 3.4815822499999997675 z final 0 7.5739217824154065895 xy final 0 xz final 0.58060081837899746304 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.616080499999998921 y final 0 3.4815822499999997675 z final 0 7.5739217824154065895 xy final 0 xz final 0.58060081837899746304 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (25.61608 3.480714 7.572033) with tilt (0 0.58045603 0) triclinic box = (0 0 0) to (25.61608 3.4815822 7.572033) with tilt (0 0.58045603 0) triclinic box = (0 0 0) to (25.61608 3.4815822 7.5739218) with tilt (0 0.58045603 0) triclinic box = (0 0 0) to (25.61608 3.4815822 7.5739218) with tilt (0 0.58045603 0) triclinic box = (0 0 0) to (25.61608 3.4815822 7.5739218) with tilt (0 0.58060082 0) triclinic box = (0 0 0) to (25.61608 3.4815822 7.5739218) with tilt (0 0.58060082 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) = 0.18299146 estimated absolute RMS force accuracy = 1.6628873e-05 estimated relative force accuracy = 1.1548113e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.17 | 33.17 | 33.17 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.9282472 -13.512737 -56516.309 -65468.405 -58033.979 5.0623079e-09 -7000.4899 -1.4734987e-10 -13.512737 -56516.309 -65468.405 -58033.979 5.0623079e-09 -7000.4899 -1.4734987e-10 Loop time of 7.31e-07 on 1 procs for 0 steps with 72 atoms 136.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17753 ave 17753 max 17753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171178 ave 171178 max 171178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171178 Ave neighs/atom = 2377.4722 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.622468550000000675 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.622468550000000675 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 25.622468550000000675 y final 0 3.4824504750000002673 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.622468550000000675 y final 0 3.4824504750000002673 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 25.622468550000000675 y final 0 3.4824504750000002673 z final 0 7.575810540964638129 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.622468550000000675 y final 0 3.4824504750000002673 z final 0 7.575810540964638129 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.622468550000000675 y final 0 3.4824504750000002673 z final 0 7.575810540964638129 xy final 0 xz final 0.58074560661300722586 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.622468550000000675 y final 0 3.4824504750000002673 z final 0 7.575810540964638129 xy final 0 xz final 0.58074560661300722586 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (25.622469 3.4815822 7.5739218) with tilt (0 0.58060082 0) triclinic box = (0 0 0) to (25.622469 3.4824505 7.5739218) with tilt (0 0.58060082 0) triclinic box = (0 0 0) to (25.622469 3.4824505 7.5758105) with tilt (0 0.58060082 0) triclinic box = (0 0 0) to (25.622469 3.4824505 7.5758105) with tilt (0 0.58060082 0) triclinic box = (0 0 0) to (25.622469 3.4824505 7.5758105) with tilt (0 0.58074561 0) triclinic box = (0 0 0) to (25.622469 3.4824505 7.5758105) with tilt (0 0.58074561 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) = 0.18298891 estimated absolute RMS force accuracy = 1.6627323e-05 estimated relative force accuracy = 1.1547036e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.17 | 33.17 | 33.17 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.9306612 -13.512474 -57397.884 -66494.314 -58960.897 1.2368393e-09 -7020.2739 5.6819911e-10 -13.512474 -57397.884 -66494.314 -58960.897 1.2368393e-09 -7020.2739 5.6819911e-10 Loop time of 8.52e-07 on 1 procs for 0 steps with 72 atoms 234.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17753 ave 17753 max 17753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171110 ave 171110 max 171110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171110 Ave neighs/atom = 2376.5278 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.628856599999995325 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.628856599999995325 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 25.628856599999995325 y final 0 3.483318699999999879 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.628856599999995325 y final 0 3.483318699999999879 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 25.628856599999995325 y final 0 3.483318699999999879 z final 0 7.5776992995138678921 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.628856599999995325 y final 0 3.483318699999999879 z final 0 7.5776992995138678921 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.628856599999995325 y final 0 3.483318699999999879 z final 0 7.5776992995138678921 xy final 0 xz final 0.58089039484701687766 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.628856599999995325 y final 0 3.483318699999999879 z final 0 7.5776992995138678921 xy final 0 xz final 0.58089039484701687766 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (25.628857 3.4824505 7.5758105) with tilt (0 0.58074561 0) triclinic box = (0 0 0) to (25.628857 3.4833187 7.5758105) with tilt (0 0.58074561 0) triclinic box = (0 0 0) to (25.628857 3.4833187 7.5776993) with tilt (0 0.58074561 0) triclinic box = (0 0 0) to (25.628857 3.4833187 7.5776993) with tilt (0 0.58074561 0) triclinic box = (0 0 0) to (25.628857 3.4833187 7.5776993) with tilt (0 0.58089039 0) triclinic box = (0 0 0) to (25.628857 3.4833187 7.5776993) with tilt (0 0.58089039 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) = 0.18298635 estimated absolute RMS force accuracy = 1.6625773e-05 estimated relative force accuracy = 1.1545961e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.17 | 33.17 | 33.17 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.9330741 -13.512203 -58276.33 -67515.347 -59883.768 -5.476178e-09 -7040.3128 -3.4113953e-10 -13.512203 -58276.33 -67515.347 -59883.768 -5.476178e-09 -7040.3128 -3.4113953e-10 Loop time of 7.11e-07 on 1 procs for 0 steps with 72 atoms 281.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17753 ave 17753 max 17753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171030 ave 171030 max 171030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171030 Ave neighs/atom = 2375.4167 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.63524464999999708 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.63524464999999708 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 25.63524464999999708 y final 0 3.4841869249999999347 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.63524464999999708 y final 0 3.4841869249999999347 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 25.63524464999999708 y final 0 3.4841869249999999347 z final 0 7.5795880580630994316 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.63524464999999708 y final 0 3.4841869249999999347 z final 0 7.5795880580630994316 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.63524464999999708 y final 0 3.4841869249999999347 z final 0 7.5795880580630994316 xy final 0 xz final 0.58103518308102664047 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.63524464999999708 y final 0 3.4841869249999999347 z final 0 7.5795880580630994316 xy final 0 xz final 0.58103518308102664047 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (25.635245 3.4833187 7.5776993) with tilt (0 0.58089039 0) triclinic box = (0 0 0) to (25.635245 3.4841869 7.5776993) with tilt (0 0.58089039 0) triclinic box = (0 0 0) to (25.635245 3.4841869 7.5795881) with tilt (0 0.58089039 0) triclinic box = (0 0 0) to (25.635245 3.4841869 7.5795881) with tilt (0 0.58089039 0) triclinic box = (0 0 0) to (25.635245 3.4841869 7.5795881) with tilt (0 0.58103518 0) triclinic box = (0 0 0) to (25.635245 3.4841869 7.5795881) with tilt (0 0.58103518 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) = 0.1829838 estimated absolute RMS force accuracy = 1.6624226e-05 estimated relative force accuracy = 1.1544886e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.17 | 33.17 | 33.17 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.9354826 -13.51193 -59152.495 -68534.183 -60803.146 -2.2655903e-09 -7060.3655 -5.109038e-10 -13.51193 -59152.495 -68534.183 -60803.146 -2.2655903e-09 -7060.3655 -5.109038e-10 Loop time of 9.72e-07 on 1 procs for 0 steps with 72 atoms 205.8% 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 | | 9.72e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17753 ave 17753 max 17753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170950 ave 170950 max 170950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170950 Ave neighs/atom = 2374.3056 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.641632700000002387 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.641632700000002387 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 25.641632700000002387 y final 0 3.4850551500000004346 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.641632700000002387 y final 0 3.4850551500000004346 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 25.641632700000002387 y final 0 3.4850551500000004346 z final 0 7.581476816612330083 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.641632700000002387 y final 0 3.4850551500000004346 z final 0 7.581476816612330083 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.641632700000002387 y final 0 3.4850551500000004346 z final 0 7.581476816612330083 xy final 0 xz final 0.58117997131503651431 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.641632700000002387 y final 0 3.4850551500000004346 z final 0 7.581476816612330083 xy final 0 xz final 0.58117997131503651431 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (25.641633 3.4841869 7.5795881) with tilt (0 0.58103518 0) triclinic box = (0 0 0) to (25.641633 3.4850552 7.5795881) with tilt (0 0.58103518 0) triclinic box = (0 0 0) to (25.641633 3.4850552 7.5814768) with tilt (0 0.58103518 0) triclinic box = (0 0 0) to (25.641633 3.4850552 7.5814768) with tilt (0 0.58103518 0) triclinic box = (0 0 0) to (25.641633 3.4850552 7.5814768) with tilt (0 0.58117997 0) triclinic box = (0 0 0) to (25.641633 3.4850552 7.5814768) with tilt (0 0.58117997 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) = 0.18298125 estimated absolute RMS force accuracy = 1.6622679e-05 estimated relative force accuracy = 1.1543812e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.17 | 33.17 | 33.17 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.9378815 -13.511651 -60025.588 -69548.886 -61720.657 -9.9836254e-10 -7080.2875 -8.2326074e-11 -13.511651 -60025.588 -69548.886 -61720.657 -9.9836254e-10 -7080.2875 -8.2326074e-11 Loop time of 1.393e-06 on 1 procs for 0 steps with 72 atoms 358.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.393e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17753 ave 17753 max 17753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170866 ave 170866 max 170866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170866 Ave neighs/atom = 2373.1389 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.648020749999997037 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.648020749999997037 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 25.648020749999997037 y final 0 3.4859233749999996022 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.648020749999997037 y final 0 3.4859233749999996022 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 25.648020749999997037 y final 0 3.4859233749999996022 z final 0 7.5833655751615598462 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.648020749999997037 y final 0 3.4859233749999996022 z final 0 7.5833655751615598462 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.648020749999997037 y final 0 3.4859233749999996022 z final 0 7.5833655751615598462 xy final 0 xz final 0.58132475954904605508 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.648020749999997037 y final 0 3.4859233749999996022 z final 0 7.5833655751615598462 xy final 0 xz final 0.58132475954904605508 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (25.648021 3.4850552 7.5814768) with tilt (0 0.58117997 0) triclinic box = (0 0 0) to (25.648021 3.4859234 7.5814768) with tilt (0 0.58117997 0) triclinic box = (0 0 0) to (25.648021 3.4859234 7.5833656) with tilt (0 0.58117997 0) triclinic box = (0 0 0) to (25.648021 3.4859234 7.5833656) with tilt (0 0.58117997 0) triclinic box = (0 0 0) to (25.648021 3.4859234 7.5833656) with tilt (0 0.58132476 0) triclinic box = (0 0 0) to (25.648021 3.4859234 7.5833656) with tilt (0 0.58132476 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) = 0.18297869 estimated absolute RMS force accuracy = 1.6621135e-05 estimated relative force accuracy = 1.1542739e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.17 | 33.17 | 33.17 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.9402676 -13.511371 -60895.741 -70561.176 -62634.873 4.6380447e-09 -7100.017 -1.2584502e-11 -13.511371 -60895.741 -70561.176 -62634.873 4.6380447e-09 -7100.017 -1.2584502e-11 Loop time of 1.263e-06 on 1 procs for 0 steps with 72 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 | | 1.263e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17753 ave 17753 max 17753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170764 ave 170764 max 170764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170764 Ave neighs/atom = 2371.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.654408799999998791 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.654408799999998791 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 25.654408799999998791 y final 0 3.486791600000000102 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.654408799999998791 y final 0 3.486791600000000102 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 25.654408799999998791 y final 0 3.486791600000000102 z final 0 7.5852543337107913857 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.654408799999998791 y final 0 3.486791600000000102 z final 0 7.5852543337107913857 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.654408799999998791 y final 0 3.486791600000000102 z final 0 7.5852543337107913857 xy final 0 xz final 0.58146954778305592892 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.654408799999998791 y final 0 3.486791600000000102 z final 0 7.5852543337107913857 xy final 0 xz final 0.58146954778305592892 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (25.654409 3.4859234 7.5833656) with tilt (0 0.58132476 0) triclinic box = (0 0 0) to (25.654409 3.4867916 7.5833656) with tilt (0 0.58132476 0) triclinic box = (0 0 0) to (25.654409 3.4867916 7.5852543) with tilt (0 0.58132476 0) triclinic box = (0 0 0) to (25.654409 3.4867916 7.5852543) with tilt (0 0.58132476 0) triclinic box = (0 0 0) to (25.654409 3.4867916 7.5852543) with tilt (0 0.58146955 0) triclinic box = (0 0 0) to (25.654409 3.4867916 7.5852543) with tilt (0 0.58146955 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) = 0.18297614 estimated absolute RMS force accuracy = 1.6619591e-05 estimated relative force accuracy = 1.1541667e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.17 | 33.17 | 33.17 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.9426508 -13.511084 -61762.804 -71569.683 -63545.811 5.4118158e-09 -7119.6454 9.0271387e-10 -13.511084 -61762.804 -71569.683 -63545.811 5.4118158e-09 -7119.6454 9.0271387e-10 Loop time of 1.303e-06 on 1 procs for 0 steps with 72 atoms 230.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.303e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17753 ave 17753 max 17753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170618 ave 170618 max 170618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170618 Ave neighs/atom = 2369.6944 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.660796850000000546 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.660796850000000546 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 25.660796850000000546 y final 0 3.4876598250000006018 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.660796850000000546 y final 0 3.4876598250000006018 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 25.660796850000000546 y final 0 3.4876598250000006018 z final 0 7.5871430922600229252 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.660796850000000546 y final 0 3.4876598250000006018 z final 0 7.5871430922600229252 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.660796850000000546 y final 0 3.4876598250000006018 z final 0 7.5871430922600229252 xy final 0 xz final 0.58161433601706569174 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.660796850000000546 y final 0 3.4876598250000006018 z final 0 7.5871430922600229252 xy final 0 xz final 0.58161433601706569174 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (25.660797 3.4867916 7.5852543) with tilt (0 0.58146955 0) triclinic box = (0 0 0) to (25.660797 3.4876598 7.5852543) with tilt (0 0.58146955 0) triclinic box = (0 0 0) to (25.660797 3.4876598 7.5871431) with tilt (0 0.58146955 0) triclinic box = (0 0 0) to (25.660797 3.4876598 7.5871431) with tilt (0 0.58146955 0) triclinic box = (0 0 0) to (25.660797 3.4876598 7.5871431) with tilt (0 0.58161434 0) triclinic box = (0 0 0) to (25.660797 3.4876598 7.5871431) with tilt (0 0.58161434 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) = 0.18297359 estimated absolute RMS force accuracy = 1.6618049e-05 estimated relative force accuracy = 1.1540597e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.17 | 33.17 | 33.17 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.9450289 -13.510793 -62627.744 -72575.534 -64453.546 7.5362233e-09 -7139.4546 2.9574136e-10 -13.510793 -62627.744 -72575.534 -64453.546 7.5362233e-09 -7139.4546 2.9574136e-10 Loop time of 2.034e-06 on 1 procs for 0 steps with 72 atoms 245.8% 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 | | 2.034e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17753 ave 17753 max 17753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170514 ave 170514 max 170514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170514 Ave neighs/atom = 2368.25 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.667184899999998748 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.667184899999998748 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 25.667184899999998748 y final 0 3.4885280499999997694 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.667184899999998748 y final 0 3.4885280499999997694 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 25.667184899999998748 y final 0 3.4885280499999997694 z final 0 7.5890318508092526884 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.667184899999998748 y final 0 3.4885280499999997694 z final 0 7.5890318508092526884 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.667184899999998748 y final 0 3.4885280499999997694 z final 0 7.5890318508092526884 xy final 0 xz final 0.58175912425107534354 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.667184899999998748 y final 0 3.4885280499999997694 z final 0 7.5890318508092526884 xy final 0 xz final 0.58175912425107534354 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (25.667185 3.4876598 7.5871431) with tilt (0 0.58161434 0) triclinic box = (0 0 0) to (25.667185 3.488528 7.5871431) with tilt (0 0.58161434 0) triclinic box = (0 0 0) to (25.667185 3.488528 7.5890319) with tilt (0 0.58161434 0) triclinic box = (0 0 0) to (25.667185 3.488528 7.5890319) with tilt (0 0.58161434 0) triclinic box = (0 0 0) to (25.667185 3.488528 7.5890319) with tilt (0 0.58175912 0) triclinic box = (0 0 0) to (25.667185 3.488528 7.5890319) with tilt (0 0.58175912 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) = 0.18297104 estimated absolute RMS force accuracy = 1.6616509e-05 estimated relative force accuracy = 1.1539527e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.17 | 33.17 | 33.17 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.9473926 -13.510502 -63489.71 -73578.427 -65359.3 2.500893e-09 -7158.9628 -1.852622e-10 -13.510502 -63489.71 -73578.427 -65359.3 2.500893e-09 -7158.9628 -1.852622e-10 Loop time of 1.032e-06 on 1 procs for 0 steps with 72 atoms 193.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.032e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17753 ave 17753 max 17753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170138 ave 170138 max 170138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170138 Ave neighs/atom = 2363.0278 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.673572950000000503 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.673572950000000503 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 25.673572950000000503 y final 0 3.4893962750000002693 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.673572950000000503 y final 0 3.4893962750000002693 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 25.673572950000000503 y final 0 3.4893962750000002693 z final 0 7.5909206093584842279 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.673572950000000503 y final 0 3.4893962750000002693 z final 0 7.5909206093584842279 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.673572950000000503 y final 0 3.4893962750000002693 z final 0 7.5909206093584842279 xy final 0 xz final 0.58190391248508510635 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.673572950000000503 y final 0 3.4893962750000002693 z final 0 7.5909206093584842279 xy final 0 xz final 0.58190391248508510635 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (25.673573 3.488528 7.5890319) with tilt (0 0.58175912 0) triclinic box = (0 0 0) to (25.673573 3.4893963 7.5890319) with tilt (0 0.58175912 0) triclinic box = (0 0 0) to (25.673573 3.4893963 7.5909206) with tilt (0 0.58175912 0) triclinic box = (0 0 0) to (25.673573 3.4893963 7.5909206) with tilt (0 0.58175912 0) triclinic box = (0 0 0) to (25.673573 3.4893963 7.5909206) with tilt (0 0.58190391 0) triclinic box = (0 0 0) to (25.673573 3.4893963 7.5909206) with tilt (0 0.58190391 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) = 0.18296849 estimated absolute RMS force accuracy = 1.661497e-05 estimated relative force accuracy = 1.1538458e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.17 | 33.17 | 33.17 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.9497549 -13.510202 -64348.026 -74577.407 -66261.82 1.0000522e-08 -7178.6697 -2.8458882e-10 -13.510202 -64348.026 -74577.407 -66261.82 1.0000522e-08 -7178.6697 -2.8458882e-10 Loop time of 1.182e-06 on 1 procs for 0 steps with 72 atoms 253.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.182e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17753 ave 17753 max 17753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170076 ave 170076 max 170076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170076 Ave neighs/atom = 2362.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.679960999999995153 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.679960999999995153 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 25.679960999999995153 y final 0 3.4902644999999998809 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.679960999999995153 y final 0 3.4902644999999998809 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 25.679960999999995153 y final 0 3.4902644999999998809 z final 0 7.592809367907713991 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.679960999999995153 y final 0 3.4902644999999998809 z final 0 7.592809367907713991 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.679960999999995153 y final 0 3.4902644999999998809 z final 0 7.592809367907713991 xy final 0 xz final 0.58204870071909475815 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 25.679960999999995153 y final 0 3.4902644999999998809 z final 0 7.592809367907713991 xy final 0 xz final 0.58204870071909475815 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (25.679961 3.4893963 7.5909206) with tilt (0 0.58190391 0) triclinic box = (0 0 0) to (25.679961 3.4902645 7.5909206) with tilt (0 0.58190391 0) triclinic box = (0 0 0) to (25.679961 3.4902645 7.5928094) with tilt (0 0.58190391 0) triclinic box = (0 0 0) to (25.679961 3.4902645 7.5928094) with tilt (0 0.58190391 0) triclinic box = (0 0 0) to (25.679961 3.4902645 7.5928094) with tilt (0 0.5820487 0) triclinic box = (0 0 0) to (25.679961 3.4902645 7.5928094) with tilt (0 0.5820487 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) = 0.18296594 estimated absolute RMS force accuracy = 1.6613433e-05 estimated relative force accuracy = 1.153739e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.17 | 33.17 | 33.17 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.9521159 -13.509896 -65204.183 -75572.943 -67160.206 -1.5054755e-08 -7198.3066 -3.3387496e-10 -13.509896 -65204.183 -75572.943 -67160.206 -1.5054755e-08 -7198.3066 -3.3387496e-10 Loop time of 1.513e-06 on 1 procs for 0 steps with 72 atoms 198.3% 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 | | 1.513e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17753 ave 17753 max 17753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170008 ave 170008 max 170008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170008 Ave neighs/atom = 2361.2222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 30222.526477795228857 found at scale 0.99499999999999999556 at step number -20 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0 $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0 25.424438999999999567 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 25.424438999999999567 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 25.424438999999999567 y final 0 3.4555354999999998711 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 25.424438999999999567 y final 0 3.4555354999999998711 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 25.424438999999999567 y final 0 3.4555354999999998711 z final 0 7.5172590259384834965 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 25.424438999999999567 y final 0 3.4555354999999998711 z final 0 7.5172590259384834965 xy final 0 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0 25.424438999999999567 y final 0 3.4555354999999998711 z final 0 7.5172590259384834965 xy final 0 xz final 0.57625717135870579977 yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0 25.424438999999999567 y final 0 3.4555354999999998711 z final 0 7.5172590259384834965 xy final 0 xz final 0.57625717135870579977 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (25.424439 3.4902645 7.5928094) with tilt (0 0.5820487 0) triclinic box = (0 0 0) to (25.424439 3.4555355 7.5928094) with tilt (0 0.5820487 0) triclinic box = (0 0 0) to (25.424439 3.4555355 7.517259) with tilt (0 0.5820487 0) triclinic box = (0 0 0) to (25.424439 3.4555355 7.517259) with tilt (0 0.5820487 0) triclinic box = (0 0 0) to (25.424439 3.4555355 7.517259) with tilt (0 0.57625717 0) triclinic box = (0 0 0) to (25.424439 3.4555355 7.517259) with tilt (0 0.57625717 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) = 0.18306839 estimated absolute RMS force accuracy = 1.6676079e-05 estimated relative force accuracy = 1.1580896e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 35.42 | 35.42 | 35.42 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 0 -13.518659 -28693.629 -33150.651 -28823.3 -7.7989121e-09 -6382.3331 -6.0528461e-10 -13.518659 -28693.629 -33150.651 -28823.3 -7.7989121e-09 -6382.3331 -6.0528461e-10 79 0 -13.520608 -196.29691 105.49462 25.132247 -3.593097e-06 -0.14109705 -1.3487401e-06 -13.520608 -196.29691 105.49462 25.132247 -3.593097e-06 -0.14109705 -1.3487401e-06 Loop time of 0.692919 on 1 procs for 79 steps with 72 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5186593291358 -13.520607679893 -13.520607679893 Force two-norm initial, final = 23.387196 0.09118631 Force max component initial, final = 13.664947 0.079811325 Final line search alpha, max atom move = 7.8309689e-05 6.25e-06 Iterations, force evaluations = 79 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64408 | 0.64408 | 0.64408 | 0.0 | 92.95 Bond | 0.00011197 | 0.00011197 | 0.00011197 | 0.0 | 0.02 Kspace | 0.0026196 | 0.0026196 | 0.0026196 | 0.0 | 0.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018141 | 0.018141 | 0.018141 | 0.0 | 2.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7785e-05 | 6.7785e-05 | 6.7785e-05 | 0.0 | 0.01 Other | | 0.0279 | | | 4.03 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17887 ave 17887 max 17887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174262 ave 174262 max 174262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174262 Ave neighs/atom = 2420.3056 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.010000000000000000208 10000 700000 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18313918 estimated absolute RMS force accuracy = 1.67204e-05 estimated relative force accuracy = 1.1611675e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 79 3.7603931 -13.520608 -196.25781 105.54958 25.2136 -3.6009226e-06 -0.13258265 -1.349187e-06 -13.520608 -196.25781 105.54958 25.2136 -3.6009226e-06 -0.13258265 -1.349187e-06 170 0.0021256929 -13.52921 1519.0267 4595.1087 2750.7658 -0.00023584721 584.18023 0.0084561947 -13.52921 1519.0267 4595.1087 2750.7658 -0.00023584721 584.18023 0.0084561947 Loop time of 0.704694 on 1 procs for 91 steps with 72 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.5206076419466 -13.5292097460391 -13.529209959161 Force two-norm initial, final = 14.722529 0.0099610175 Force max component initial, final = 3.7603931 0.0021256929 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 91 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68149 | 0.68149 | 0.68149 | 0.0 | 96.71 Bond | 8.5603e-05 | 8.5603e-05 | 8.5603e-05 | 0.0 | 0.01 Kspace | 0.002556 | 0.002556 | 0.002556 | 0.0 | 0.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019283 | 0.019283 | 0.019283 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00128 | | | 0.18 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18450 ave 18450 max 18450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 178578 ave 178578 max 178578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178578 Ave neighs/atom = 2480.25 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 2 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string 0.088741485977334819135 variable xhi_orig string $(xhi) variable xhi_orig string 25.33569751402268011 variable ylo_orig string $(ylo) variable ylo_orig string 0.012522486127364368391 variable yhi_orig string $(yhi) variable yhi_orig string 3.4430130138726386946 variable zlo_orig string $(zlo) variable zlo_orig string 0.024203957087017665545 variable zhi_orig string $(zhi) variable zhi_orig string 7.4930550688514623303 variable xy_orig string $(xy) variable xy_orig string 1.3753140603781299099e-11 variable xz_orig string $(xz) variable xz_orig string 0.51808726786601300152 variable yz_orig string $(yz) variable yz_orig string 4.5177434398174213925e-14 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 0.088297778547448149689 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088297778547448149689 25.209019026452565981 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088297778547448149689 25.209019026452565981 y final 0.012459873696727546966 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088297778547448149689 25.209019026452565981 y final 0.012459873696727546966 3.4257979488032757054 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088297778547448149689 25.209019026452565981 y final 0.012459873696727546966 3.4257979488032757054 z final 0.024082937301582577061 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088297778547448149689 25.209019026452565981 y final 0.012459873696727546966 3.4257979488032757054 z final 0.024082937301582577061 7.4555897935072046323 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088297778547448149689 25.209019026452565981 y final 0.012459873696727546966 3.4257979488032757054 z final 0.024082937301582577061 7.4555897935072046323 xy final 1.3684374900762392522e-11 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088297778547448149689 25.209019026452565981 y final 0.012459873696727546966 3.4257979488032757054 z final 0.024082937301582577061 7.4555897935072046323 xy final 1.3684374900762392522e-11 xz final 0.5154968315266829082 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088297778547448149689 25.209019026452565981 y final 0.012459873696727546966 3.4257979488032757054 z final 0.024082937301582577061 7.4555897935072046323 xy final 1.3684374900762392522e-11 xz final 0.5154968315266829082 yz final 4.4951547226183340488e-14 remap Changing box ... triclinic box = (0.088297779 0.012522486 0.024203957) to (25.209019 3.443013 7.4930551) with tilt (1.3753141e-11 0.51808727 4.5177434e-14) triclinic box = (0.088297779 0.012459874 0.024203957) to (25.209019 3.4257979 7.4930551) with tilt (1.3753141e-11 0.51808727 4.5177434e-14) triclinic box = (0.088297779 0.012459874 0.024082937) to (25.209019 3.4257979 7.4555898) with tilt (1.3753141e-11 0.51808727 4.5177434e-14) triclinic box = (0.088297779 0.012459874 0.024082937) to (25.209019 3.4257979 7.4555898) with tilt (1.3684375e-11 0.51808727 4.5177434e-14) triclinic box = (0.088297779 0.012459874 0.024082937) to (25.209019 3.4257979 7.4555898) with tilt (1.3684375e-11 0.51549683 4.5177434e-14) triclinic box = (0.088297779 0.012459874 0.024082937) to (25.209019 3.4257979 7.4555898) with tilt (1.3684375e-11 0.51549683 4.4951547e-14) run 0 WARNING: No fixes with 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) = 0.1831905 estimated absolute RMS force accuracy = 1.6753056e-05 estimated relative force accuracy = 1.1634354e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 170 0.099410479 -13.528 23079.749 30147.958 25548.298 -0.022684806 1291.218 0.00088994805 -13.528 23079.749 30147.958 25548.298 -0.022684806 1291.218 0.00088994805 Loop time of 9.91e-07 on 1 procs for 0 steps with 72 atoms 201.8% 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 | | 9.91e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18450 ave 18450 max 18450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181484 ave 181484 max 181484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181484 Ave neighs/atom = 2520.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 26258.66799879834798 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 0.088319963918942478998 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088319963918942478998 25.215352950831071865 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088319963918942478998 25.215352950831071865 y final 0.012463004318259387343 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088319963918942478998 25.215352950831071865 y final 0.012463004318259387343 3.4266587020567436106 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088319963918942478998 25.215352950831071865 y final 0.012463004318259387343 3.4266587020567436106 z final 0.024088988290854332353 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088319963918942478998 25.215352950831071865 y final 0.012463004318259387343 3.4266587020567436106 z final 0.024088988290854332353 7.4574630572744178281 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088319963918942478998 25.215352950831071865 y final 0.012463004318259387343 3.4266587020567436106 z final 0.024088988290854332353 7.4574630572744178281 xy final 1.3687813185913338174e-11 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088319963918942478998 25.215352950831071865 y final 0.012463004318259387343 3.4266587020567436106 z final 0.024088988290854332353 7.4574630572744178281 xy final 1.3687813185913338174e-11 xz final 0.51562635334364936845 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088319963918942478998 25.215352950831071865 y final 0.012463004318259387343 3.4266587020567436106 z final 0.024088988290854332353 7.4574630572744178281 xy final 1.3687813185913338174e-11 xz final 0.51562635334364936845 yz final 4.4962841584782883845e-14 remap Changing box ... triclinic box = (0.088319964 0.012459874 0.024082937) to (25.215353 3.4257979 7.4555898) with tilt (1.3684375e-11 0.51549683 4.4951547e-14) triclinic box = (0.088319964 0.012463004 0.024082937) to (25.215353 3.4266587 7.4555898) with tilt (1.3684375e-11 0.51549683 4.4951547e-14) triclinic box = (0.088319964 0.012463004 0.024088988) to (25.215353 3.4266587 7.4574631) with tilt (1.3684375e-11 0.51549683 4.4951547e-14) triclinic box = (0.088319964 0.012463004 0.024088988) to (25.215353 3.4266587 7.4574631) with tilt (1.3687813e-11 0.51549683 4.4951547e-14) triclinic box = (0.088319964 0.012463004 0.024088988) to (25.215353 3.4266587 7.4574631) with tilt (1.3687813e-11 0.51562635 4.4951547e-14) triclinic box = (0.088319964 0.012463004 0.024088988) to (25.215353 3.4266587 7.4574631) with tilt (1.3687813e-11 0.51562635 4.4962842e-14) run 0 WARNING: No fixes with 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) = 0.18318792 estimated absolute RMS force accuracy = 1.6751409e-05 estimated relative force accuracy = 1.163321e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 170 0.094320777 -13.528109 21969.81 28833.183 24375.472 -0.019205423 1256.0228 -0.0094141273 -13.528109 21969.81 28833.183 24375.472 -0.019205423 1256.0228 -0.0094141273 Loop time of 1.011e-06 on 1 procs for 0 steps with 72 atoms 296.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.011e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18450 ave 18450 max 18450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181354 ave 181354 max 181354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181354 Ave neighs/atom = 2518.8056 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 25059.488181517488556 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 0.088342149290436822184 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088342149290436822184 25.22168687520957775 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088342149290436822184 25.22168687520957775 y final 0.012466134939791229455 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088342149290436822184 25.22168687520957775 y final 0.012466134939791229455 3.4275194553102119599 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088342149290436822184 25.22168687520957775 y final 0.012466134939791229455 3.4275194553102119599 z final 0.024095039280126087644 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088342149290436822184 25.22168687520957775 y final 0.012466134939791229455 3.4275194553102119599 z final 0.024095039280126087644 7.4593363210416310238 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088342149290436822184 25.22168687520957775 y final 0.012466134939791229455 3.4275194553102119599 z final 0.024095039280126087644 7.4593363210416310238 xy final 1.3691251471064283826e-11 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088342149290436822184 25.22168687520957775 y final 0.012466134939791229455 3.4275194553102119599 z final 0.024095039280126087644 7.4593363210416310238 xy final 1.3691251471064283826e-11 xz final 0.51575587516061593973 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088342149290436822184 25.22168687520957775 y final 0.012466134939791229455 3.4275194553102119599 z final 0.024095039280126087644 7.4593363210416310238 xy final 1.3691251471064283826e-11 xz final 0.51575587516061593973 yz final 4.4974135943382433512e-14 remap Changing box ... triclinic box = (0.088342149 0.012463004 0.024088988) to (25.221687 3.4266587 7.4574631) with tilt (1.3687813e-11 0.51562635 4.4962842e-14) triclinic box = (0.088342149 0.012466135 0.024088988) to (25.221687 3.4275195 7.4574631) with tilt (1.3687813e-11 0.51562635 4.4962842e-14) triclinic box = (0.088342149 0.012466135 0.024095039) to (25.221687 3.4275195 7.4593363) with tilt (1.3687813e-11 0.51562635 4.4962842e-14) triclinic box = (0.088342149 0.012466135 0.024095039) to (25.221687 3.4275195 7.4593363) with tilt (1.3691251e-11 0.51562635 4.4962842e-14) triclinic box = (0.088342149 0.012466135 0.024095039) to (25.221687 3.4275195 7.4593363) with tilt (1.3691251e-11 0.51575588 4.4962842e-14) triclinic box = (0.088342149 0.012466135 0.024095039) to (25.221687 3.4275195 7.4593363) with tilt (1.3691251e-11 0.51575588 4.4974136e-14) run 0 WARNING: No fixes with 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) = 0.18318535 estimated absolute RMS force accuracy = 1.6749764e-05 estimated relative force accuracy = 1.1632067e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 170 0.089251064 -13.528206 20863.187 27522.659 23205.198 0.0033838847 1220.0452 0.0059569908 -13.528206 20863.187 27522.659 23205.198 0.0033838847 1220.0452 0.0059569908 Loop time of 1.032e-06 on 1 procs for 0 steps with 72 atoms 193.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.032e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18450 ave 18450 max 18450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181200 ave 181200 max 181200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181200 Ave neighs/atom = 2516.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 23863.681004172358371 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 0.088364334661931151493 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088364334661931151493 25.228020799588083634 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088364334661931151493 25.228020799588083634 y final 0.012469265561323069832 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088364334661931151493 25.228020799588083634 y final 0.012469265561323069832 3.4283802085636798651 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088364334661931151493 25.228020799588083634 y final 0.012469265561323069832 3.4283802085636798651 z final 0.024101090269397839466 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088364334661931151493 25.228020799588083634 y final 0.012469265561323069832 3.4283802085636798651 z final 0.024101090269397839466 7.4612095848088442196 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088364334661931151493 25.228020799588083634 y final 0.012469265561323069832 3.4283802085636798651 z final 0.024101090269397839466 7.4612095848088442196 xy final 1.3694689756215229478e-11 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088364334661931151493 25.228020799588083634 y final 0.012469265561323069832 3.4283802085636798651 z final 0.024101090269397839466 7.4612095848088442196 xy final 1.3694689756215229478e-11 xz final 0.51588539697758251101 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088364334661931151493 25.228020799588083634 y final 0.012469265561323069832 3.4283802085636798651 z final 0.024101090269397839466 7.4612095848088442196 xy final 1.3694689756215229478e-11 xz final 0.51588539697758251101 yz final 4.4985430301981976868e-14 remap Changing box ... triclinic box = (0.088364335 0.012466135 0.024095039) to (25.228021 3.4275195 7.4593363) with tilt (1.3691251e-11 0.51575588 4.4974136e-14) triclinic box = (0.088364335 0.012469266 0.024095039) to (25.228021 3.4283802 7.4593363) with tilt (1.3691251e-11 0.51575588 4.4974136e-14) triclinic box = (0.088364335 0.012469266 0.02410109) to (25.228021 3.4283802 7.4612096) with tilt (1.3691251e-11 0.51575588 4.4974136e-14) triclinic box = (0.088364335 0.012469266 0.02410109) to (25.228021 3.4283802 7.4612096) with tilt (1.369469e-11 0.51575588 4.4974136e-14) triclinic box = (0.088364335 0.012469266 0.02410109) to (25.228021 3.4283802 7.4612096) with tilt (1.369469e-11 0.5158854 4.4974136e-14) triclinic box = (0.088364335 0.012469266 0.02410109) to (25.228021 3.4283802 7.4612096) with tilt (1.369469e-11 0.5158854 4.498543e-14) run 0 WARNING: No fixes with 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) = 0.18318278 estimated absolute RMS force accuracy = 1.6748119e-05 estimated relative force accuracy = 1.1630925e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 170 0.084177592 -13.528307 19760.281 26215.015 22037.697 -0.015950029 1183.938 0.0011710566 -13.528307 19760.281 26215.015 22037.697 -0.015950029 1183.938 0.0011710566 Loop time of 9.82e-07 on 1 procs for 0 steps with 72 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.82e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18450 ave 18450 max 18450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181056 ave 181056 max 181056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181056 Ave neighs/atom = 2514.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 22670.997605877277238 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 0.088386520033425480802 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088386520033425480802 25.234354723966589518 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088386520033425480802 25.234354723966589518 y final 0.01247239618285491021 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088386520033425480802 25.234354723966589518 y final 0.01247239618285491021 3.4292409618171482144 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088386520033425480802 25.234354723966589518 y final 0.01247239618285491021 3.4292409618171482144 z final 0.024107141258669594758 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088386520033425480802 25.234354723966589518 y final 0.01247239618285491021 3.4292409618171482144 z final 0.024107141258669594758 7.4630828485760565272 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088386520033425480802 25.234354723966589518 y final 0.01247239618285491021 3.4292409618171482144 z final 0.024107141258669594758 7.4630828485760565272 xy final 1.3698128041366173515e-11 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088386520033425480802 25.234354723966589518 y final 0.01247239618285491021 3.4292409618171482144 z final 0.024107141258669594758 7.4630828485760565272 xy final 1.3698128041366173515e-11 xz final 0.51601491879454897127 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088386520033425480802 25.234354723966589518 y final 0.01247239618285491021 3.4292409618171482144 z final 0.024107141258669594758 7.4630828485760565272 xy final 1.3698128041366173515e-11 xz final 0.51601491879454897127 yz final 4.4996724660581513914e-14 remap Changing box ... triclinic box = (0.08838652 0.012469266 0.02410109) to (25.234355 3.4283802 7.4612096) with tilt (1.369469e-11 0.5158854 4.498543e-14) triclinic box = (0.08838652 0.012472396 0.02410109) to (25.234355 3.429241 7.4612096) with tilt (1.369469e-11 0.5158854 4.498543e-14) triclinic box = (0.08838652 0.012472396 0.024107141) to (25.234355 3.429241 7.4630828) with tilt (1.369469e-11 0.5158854 4.498543e-14) triclinic box = (0.08838652 0.012472396 0.024107141) to (25.234355 3.429241 7.4630828) with tilt (1.3698128e-11 0.5158854 4.498543e-14) triclinic box = (0.08838652 0.012472396 0.024107141) to (25.234355 3.429241 7.4630828) with tilt (1.3698128e-11 0.51601492 4.498543e-14) triclinic box = (0.08838652 0.012472396 0.024107141) to (25.234355 3.429241 7.4630828) with tilt (1.3698128e-11 0.51601492 4.4996725e-14) run 0 WARNING: No fixes with 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) = 0.18318021 estimated absolute RMS force accuracy = 1.6746477e-05 estimated relative force accuracy = 1.1629785e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 170 0.079113139 -13.528399 18660.473 24912.788 20876.01 -0.024901464 1148.1318 -0.016871331 -13.528399 18660.473 24912.788 20876.01 -0.024901464 1148.1318 -0.016871331 Loop time of 9.32e-07 on 1 procs for 0 steps with 72 atoms 214.6% 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 | | 9.32e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18450 ave 18450 max 18450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180922 ave 180922 max 180922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180922 Ave neighs/atom = 2512.8056 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 21483.090183109125064 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 0.088408705404919810111 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088408705404919810111 25.240688648345095402 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088408705404919810111 25.240688648345095402 y final 0.012475526804386752322 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088408705404919810111 25.240688648345095402 y final 0.012475526804386752322 3.4301017150706161196 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088408705404919810111 25.240688648345095402 y final 0.012475526804386752322 3.4301017150706161196 z final 0.024113192247941350049 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088408705404919810111 25.240688648345095402 y final 0.012475526804386752322 3.4301017150706161196 z final 0.024113192247941350049 7.4649561123432688348 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088408705404919810111 25.240688648345095402 y final 0.012475526804386752322 3.4301017150706161196 z final 0.024113192247941350049 7.4649561123432688348 xy final 1.3701566326517119167e-11 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088408705404919810111 25.240688648345095402 y final 0.012475526804386752322 3.4301017150706161196 z final 0.024113192247941350049 7.4649561123432688348 xy final 1.3701566326517119167e-11 xz final 0.51614444061151543153 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088408705404919810111 25.240688648345095402 y final 0.012475526804386752322 3.4301017150706161196 z final 0.024113192247941350049 7.4649561123432688348 xy final 1.3701566326517119167e-11 xz final 0.51614444061151543153 yz final 4.500801901918105727e-14 remap Changing box ... triclinic box = (0.088408705 0.012472396 0.024107141) to (25.240689 3.429241 7.4630828) with tilt (1.3698128e-11 0.51601492 4.4996725e-14) triclinic box = (0.088408705 0.012475527 0.024107141) to (25.240689 3.4301017 7.4630828) with tilt (1.3698128e-11 0.51601492 4.4996725e-14) triclinic box = (0.088408705 0.012475527 0.024113192) to (25.240689 3.4301017 7.4649561) with tilt (1.3698128e-11 0.51601492 4.4996725e-14) triclinic box = (0.088408705 0.012475527 0.024113192) to (25.240689 3.4301017 7.4649561) with tilt (1.3701566e-11 0.51601492 4.4996725e-14) triclinic box = (0.088408705 0.012475527 0.024113192) to (25.240689 3.4301017 7.4649561) with tilt (1.3701566e-11 0.51614444 4.4996725e-14) triclinic box = (0.088408705 0.012475527 0.024113192) to (25.240689 3.4301017 7.4649561) with tilt (1.3701566e-11 0.51614444 4.5008019e-14) run 0 WARNING: No fixes with 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) = 0.18317764 estimated absolute RMS force accuracy = 1.6744836e-05 estimated relative force accuracy = 1.1628645e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 170 0.074068547 -13.528484 17563.514 23613.189 19716.556 0.0029741344 1112.6224 -0.0070771396 -13.528484 17563.514 23613.189 19716.556 0.0029741344 1112.6224 -0.0070771396 Loop time of 9.32e-07 on 1 procs for 0 steps with 72 atoms 321.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18450 ave 18450 max 18450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180792 ave 180792 max 180792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180792 Ave neighs/atom = 2511 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 20297.752779258735245 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 0.088430890776414153298 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088430890776414153298 25.247022572723601286 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088430890776414153298 25.247022572723601286 y final 0.012478657425918594434 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088430890776414153298 25.247022572723601286 y final 0.012478657425918594434 3.4309624683240844689 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088430890776414153298 25.247022572723601286 y final 0.012478657425918594434 3.4309624683240844689 z final 0.024119243237213105341 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088430890776414153298 25.247022572723601286 y final 0.012478657425918594434 3.4309624683240844689 z final 0.024119243237213105341 7.4668293761104829187 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088430890776414153298 25.247022572723601286 y final 0.012478657425918594434 3.4309624683240844689 z final 0.024119243237213105341 7.4668293761104829187 xy final 1.3705004611668064818e-11 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088430890776414153298 25.247022572723601286 y final 0.012478657425918594434 3.4309624683240844689 z final 0.024119243237213105341 7.4668293761104829187 xy final 1.3705004611668064818e-11 xz final 0.51627396242848200281 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088430890776414153298 25.247022572723601286 y final 0.012478657425918594434 3.4309624683240844689 z final 0.024119243237213105341 7.4668293761104829187 xy final 1.3705004611668064818e-11 xz final 0.51627396242848200281 yz final 4.5019313377780606937e-14 remap Changing box ... triclinic box = (0.088430891 0.012475527 0.024113192) to (25.247023 3.4301017 7.4649561) with tilt (1.3701566e-11 0.51614444 4.5008019e-14) triclinic box = (0.088430891 0.012478657 0.024113192) to (25.247023 3.4309625 7.4649561) with tilt (1.3701566e-11 0.51614444 4.5008019e-14) triclinic box = (0.088430891 0.012478657 0.024119243) to (25.247023 3.4309625 7.4668294) with tilt (1.3701566e-11 0.51614444 4.5008019e-14) triclinic box = (0.088430891 0.012478657 0.024119243) to (25.247023 3.4309625 7.4668294) with tilt (1.3705005e-11 0.51614444 4.5008019e-14) triclinic box = (0.088430891 0.012478657 0.024119243) to (25.247023 3.4309625 7.4668294) with tilt (1.3705005e-11 0.51627396 4.5008019e-14) triclinic box = (0.088430891 0.012478657 0.024119243) to (25.247023 3.4309625 7.4668294) with tilt (1.3705005e-11 0.51627396 4.5019313e-14) run 0 WARNING: No fixes with 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) = 0.18317508 estimated absolute RMS force accuracy = 1.6743196e-05 estimated relative force accuracy = 1.1627506e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 170 0.06903938 -13.528568 16469.833 22317.812 18560.895 -0.0060482232 1076.9992 -0.0058340883 -13.528568 16469.833 22317.812 18560.895 -0.0060482232 1076.9992 -0.0058340883 Loop time of 1.022e-06 on 1 procs for 0 steps with 72 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.022e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18450 ave 18450 max 18450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180610 ave 180610 max 180610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180610 Ave neighs/atom = 2508.4722 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 19116.179910953542276 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 0.088453076147908482607 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088453076147908482607 25.25335649710210717 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088453076147908482607 25.25335649710210717 y final 0.012481788047450434812 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088453076147908482607 25.25335649710210717 y final 0.012481788047450434812 3.4318232215775528182 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088453076147908482607 25.25335649710210717 y final 0.012481788047450434812 3.4318232215775528182 z final 0.024125294226484857163 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088453076147908482607 25.25335649710210717 y final 0.012481788047450434812 3.4318232215775528182 z final 0.024125294226484857163 7.4687026398776952263 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088453076147908482607 25.25335649710210717 y final 0.012481788047450434812 3.4318232215775528182 z final 0.024125294226484857163 7.4687026398776952263 xy final 1.370844289681901047e-11 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088453076147908482607 25.25335649710210717 y final 0.012481788047450434812 3.4318232215775528182 z final 0.024125294226484857163 7.4687026398776952263 xy final 1.370844289681901047e-11 xz final 0.51640348424544846306 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088453076147908482607 25.25335649710210717 y final 0.012481788047450434812 3.4318232215775528182 z final 0.024125294226484857163 7.4687026398776952263 xy final 1.370844289681901047e-11 xz final 0.51640348424544846306 yz final 4.5030607736380150293e-14 remap Changing box ... triclinic box = (0.088453076 0.012478657 0.024119243) to (25.253356 3.4309625 7.4668294) with tilt (1.3705005e-11 0.51627396 4.5019313e-14) triclinic box = (0.088453076 0.012481788 0.024119243) to (25.253356 3.4318232 7.4668294) with tilt (1.3705005e-11 0.51627396 4.5019313e-14) triclinic box = (0.088453076 0.012481788 0.024125294) to (25.253356 3.4318232 7.4687026) with tilt (1.3705005e-11 0.51627396 4.5019313e-14) triclinic box = (0.088453076 0.012481788 0.024125294) to (25.253356 3.4318232 7.4687026) with tilt (1.3708443e-11 0.51627396 4.5019313e-14) triclinic box = (0.088453076 0.012481788 0.024125294) to (25.253356 3.4318232 7.4687026) with tilt (1.3708443e-11 0.51640348 4.5019313e-14) triclinic box = (0.088453076 0.012481788 0.024125294) to (25.253356 3.4318232 7.4687026) with tilt (1.3708443e-11 0.51640348 4.5030608e-14) run 0 WARNING: No fixes with 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) = 0.18317251 estimated absolute RMS force accuracy = 1.6741558e-05 estimated relative force accuracy = 1.1626369e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 170 0.064002179 -13.528646 15380.649 21026.915 17408.006 -0.010230263 1041.5498 -0.029669721 -13.528646 15380.649 21026.915 17408.006 -0.010230263 1041.5498 -0.029669721 Loop time of 9.42e-07 on 1 procs for 0 steps with 72 atoms 318.5% 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 | | 9.42e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18450 ave 18450 max 18450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180382 ave 180382 max 180382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180382 Ave neighs/atom = 2505.3056 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 17938.523363444630377 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 0.088475261519402811916 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088475261519402811916 25.259690421480613054 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088475261519402811916 25.259690421480613054 y final 0.012484918668982275189 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088475261519402811916 25.259690421480613054 y final 0.012484918668982275189 3.4326839748310207234 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088475261519402811916 25.259690421480613054 y final 0.012484918668982275189 3.4326839748310207234 z final 0.024131345215756612455 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088475261519402811916 25.259690421480613054 y final 0.012484918668982275189 3.4326839748310207234 z final 0.024131345215756612455 7.4705759036449075339 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088475261519402811916 25.259690421480613054 y final 0.012484918668982275189 3.4326839748310207234 z final 0.024131345215756612455 7.4705759036449075339 xy final 1.3711881181969954507e-11 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088475261519402811916 25.259690421480613054 y final 0.012484918668982275189 3.4326839748310207234 z final 0.024131345215756612455 7.4705759036449075339 xy final 1.3711881181969954507e-11 xz final 0.51653300606241492332 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088475261519402811916 25.259690421480613054 y final 0.012484918668982275189 3.4326839748310207234 z final 0.024131345215756612455 7.4705759036449075339 xy final 1.3711881181969954507e-11 xz final 0.51653300606241492332 yz final 4.5041902094979693649e-14 remap Changing box ... triclinic box = (0.088475262 0.012481788 0.024125294) to (25.25969 3.4318232 7.4687026) with tilt (1.3708443e-11 0.51640348 4.5030608e-14) triclinic box = (0.088475262 0.012484919 0.024125294) to (25.25969 3.432684 7.4687026) with tilt (1.3708443e-11 0.51640348 4.5030608e-14) triclinic box = (0.088475262 0.012484919 0.024131345) to (25.25969 3.432684 7.4705759) with tilt (1.3708443e-11 0.51640348 4.5030608e-14) triclinic box = (0.088475262 0.012484919 0.024131345) to (25.25969 3.432684 7.4705759) with tilt (1.3711881e-11 0.51640348 4.5030608e-14) triclinic box = (0.088475262 0.012484919 0.024131345) to (25.25969 3.432684 7.4705759) with tilt (1.3711881e-11 0.51653301 4.5030608e-14) triclinic box = (0.088475262 0.012484919 0.024131345) to (25.25969 3.432684 7.4705759) with tilt (1.3711881e-11 0.51653301 4.5041902e-14) run 0 WARNING: No fixes with 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) = 0.18316994 estimated absolute RMS force accuracy = 1.6739922e-05 estimated relative force accuracy = 1.1625232e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 170 0.058983634 -13.528718 14295.093 19739.701 16260.089 -0.01237262 1005.9879 -0.017345706 -13.528718 14295.093 19739.701 16260.089 -0.01237262 1005.9879 -0.017345706 Loop time of 9.72e-07 on 1 procs for 0 steps with 72 atoms 205.8% 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 | | 9.72e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18450 ave 18450 max 18450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180248 ave 180248 max 180248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180248 Ave neighs/atom = 2503.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 16764.961116034573934 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 0.088497446890897141225 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088497446890897141225 25.266024345859115385 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088497446890897141225 25.266024345859115385 y final 0.012488049290514115566 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088497446890897141225 25.266024345859115385 y final 0.012488049290514115566 3.4335447280844886286 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088497446890897141225 25.266024345859115385 y final 0.012488049290514115566 3.4335447280844886286 z final 0.024137396205028367746 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088497446890897141225 25.266024345859115385 y final 0.012488049290514115566 3.4335447280844886286 z final 0.024137396205028367746 7.4724491674121207296 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088497446890897141225 25.266024345859115385 y final 0.012488049290514115566 3.4335447280844886286 z final 0.024137396205028367746 7.4724491674121207296 xy final 1.3715319467120900159e-11 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088497446890897141225 25.266024345859115385 y final 0.012488049290514115566 3.4335447280844886286 z final 0.024137396205028367746 7.4724491674121207296 xy final 1.3715319467120900159e-11 xz final 0.5166625278793814946 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088497446890897141225 25.266024345859115385 y final 0.012488049290514115566 3.4335447280844886286 z final 0.024137396205028367746 7.4724491674121207296 xy final 1.3715319467120900159e-11 xz final 0.5166625278793814946 yz final 4.5053196453579230695e-14 remap Changing box ... triclinic box = (0.088497447 0.012484919 0.024131345) to (25.266024 3.432684 7.4705759) with tilt (1.3711881e-11 0.51653301 4.5041902e-14) triclinic box = (0.088497447 0.012488049 0.024131345) to (25.266024 3.4335447 7.4705759) with tilt (1.3711881e-11 0.51653301 4.5041902e-14) triclinic box = (0.088497447 0.012488049 0.024137396) to (25.266024 3.4335447 7.4724492) with tilt (1.3711881e-11 0.51653301 4.5041902e-14) triclinic box = (0.088497447 0.012488049 0.024137396) to (25.266024 3.4335447 7.4724492) with tilt (1.3715319e-11 0.51653301 4.5041902e-14) triclinic box = (0.088497447 0.012488049 0.024137396) to (25.266024 3.4335447 7.4724492) with tilt (1.3715319e-11 0.51666253 4.5041902e-14) triclinic box = (0.088497447 0.012488049 0.024137396) to (25.266024 3.4335447 7.4724492) with tilt (1.3715319e-11 0.51666253 4.5053196e-14) run 0 WARNING: No fixes with 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) = 0.18316737 estimated absolute RMS force accuracy = 1.6738287e-05 estimated relative force accuracy = 1.1624097e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 170 0.053979819 -13.528784 13212.412 18455.703 15114.726 -0.014261505 970.45625 0.00076208814 -13.528784 13212.412 18455.703 15114.726 -0.014261505 970.45625 0.00076208814 Loop time of 1.392e-06 on 1 procs for 0 steps with 72 atoms 143.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.392e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18450 ave 18450 max 18450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180092 ave 180092 max 180092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180092 Ave neighs/atom = 2501.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15594.280441668714047 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 0.088519632262391484412 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088519632262391484412 25.272358270237624822 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088519632262391484412 25.272358270237624822 y final 0.012491179912045957678 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088519632262391484412 25.272358270237624822 y final 0.012491179912045957678 3.434405481337957422 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088519632262391484412 25.272358270237624822 y final 0.012491179912045957678 3.434405481337957422 z final 0.024143447194300123038 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088519632262391484412 25.272358270237624822 y final 0.012491179912045957678 3.434405481337957422 z final 0.024143447194300123038 7.4743224311793339254 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088519632262391484412 25.272358270237624822 y final 0.012491179912045957678 3.434405481337957422 z final 0.024143447194300123038 7.4743224311793339254 xy final 1.3718757752271845811e-11 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088519632262391484412 25.272358270237624822 y final 0.012491179912045957678 3.434405481337957422 z final 0.024143447194300123038 7.4743224311793339254 xy final 1.3718757752271845811e-11 xz final 0.51679204969634795486 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088519632262391484412 25.272358270237624822 y final 0.012491179912045957678 3.434405481337957422 z final 0.024143447194300123038 7.4743224311793339254 xy final 1.3718757752271845811e-11 xz final 0.51679204969634795486 yz final 4.5064490812178780362e-14 remap Changing box ... triclinic box = (0.088519632 0.012488049 0.024137396) to (25.272358 3.4335447 7.4724492) with tilt (1.3715319e-11 0.51666253 4.5053196e-14) triclinic box = (0.088519632 0.01249118 0.024137396) to (25.272358 3.4344055 7.4724492) with tilt (1.3715319e-11 0.51666253 4.5053196e-14) triclinic box = (0.088519632 0.01249118 0.024143447) to (25.272358 3.4344055 7.4743224) with tilt (1.3715319e-11 0.51666253 4.5053196e-14) triclinic box = (0.088519632 0.01249118 0.024143447) to (25.272358 3.4344055 7.4743224) with tilt (1.3718758e-11 0.51666253 4.5053196e-14) triclinic box = (0.088519632 0.01249118 0.024143447) to (25.272358 3.4344055 7.4743224) with tilt (1.3718758e-11 0.51679205 4.5053196e-14) triclinic box = (0.088519632 0.01249118 0.024143447) to (25.272358 3.4344055 7.4743224) with tilt (1.3718758e-11 0.51679205 4.5064491e-14) run 0 WARNING: No fixes with 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) = 0.18316481 estimated absolute RMS force accuracy = 1.6736653e-05 estimated relative force accuracy = 1.1622962e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 170 0.04899248 -13.528847 12132.34 17176.61 13972.949 -0.0080969554 934.99235 0.015084452 -13.528847 12132.34 17176.61 13972.949 -0.0080969554 934.99235 0.015084452 Loop time of 9.12e-07 on 1 procs for 0 steps with 72 atoms 219.3% 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 | | 9.12e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18450 ave 18450 max 18450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179962 ave 179962 max 179962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179962 Ave neighs/atom = 2499.4722 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14427.29962033998163 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 0.088541817633885813721 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088541817633885813721 25.278692194616130706 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088541817633885813721 25.278692194616130706 y final 0.012494310533577798056 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088541817633885813721 25.278692194616130706 y final 0.012494310533577798056 3.4352662345914253272 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088541817633885813721 25.278692194616130706 y final 0.012494310533577798056 3.4352662345914253272 z final 0.02414949818357187486 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088541817633885813721 25.278692194616130706 y final 0.012494310533577798056 3.4352662345914253272 z final 0.02414949818357187486 7.4761956949465471212 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088541817633885813721 25.278692194616130706 y final 0.012494310533577798056 3.4352662345914253272 z final 0.02414949818357187486 7.4761956949465471212 xy final 1.3722196037422791463e-11 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088541817633885813721 25.278692194616130706 y final 0.012494310533577798056 3.4352662345914253272 z final 0.02414949818357187486 7.4761956949465471212 xy final 1.3722196037422791463e-11 xz final 0.51692157151331452614 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088541817633885813721 25.278692194616130706 y final 0.012494310533577798056 3.4352662345914253272 z final 0.02414949818357187486 7.4761956949465471212 xy final 1.3722196037422791463e-11 xz final 0.51692157151331452614 yz final 4.5075785170778323718e-14 remap Changing box ... triclinic box = (0.088541818 0.01249118 0.024143447) to (25.278692 3.4344055 7.4743224) with tilt (1.3718758e-11 0.51679205 4.5064491e-14) triclinic box = (0.088541818 0.012494311 0.024143447) to (25.278692 3.4352662 7.4743224) with tilt (1.3718758e-11 0.51679205 4.5064491e-14) triclinic box = (0.088541818 0.012494311 0.024149498) to (25.278692 3.4352662 7.4761957) with tilt (1.3718758e-11 0.51679205 4.5064491e-14) triclinic box = (0.088541818 0.012494311 0.024149498) to (25.278692 3.4352662 7.4761957) with tilt (1.3722196e-11 0.51679205 4.5064491e-14) triclinic box = (0.088541818 0.012494311 0.024149498) to (25.278692 3.4352662 7.4761957) with tilt (1.3722196e-11 0.51692157 4.5064491e-14) triclinic box = (0.088541818 0.012494311 0.024149498) to (25.278692 3.4352662 7.4761957) with tilt (1.3722196e-11 0.51692157 4.5075785e-14) run 0 WARNING: No fixes with 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) = 0.18316224 estimated absolute RMS force accuracy = 1.6735021e-05 estimated relative force accuracy = 1.1621829e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 170 0.043996264 -13.528906 11056.658 15901.364 12834.794 0.010206806 899.67084 0.0026796361 -13.528906 11056.658 15901.364 12834.794 0.010206806 899.67084 0.0026796361 Loop time of 1.042e-06 on 1 procs for 0 steps with 72 atoms 191.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.042e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18450 ave 18450 max 18450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179842 ave 179842 max 179842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179842 Ave neighs/atom = 2497.8056 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13264.272182207774676 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 0.08856400300538014303 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.08856400300538014303 25.285026118994633038 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.08856400300538014303 25.285026118994633038 y final 0.012497441155109640168 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.08856400300538014303 25.285026118994633038 y final 0.012497441155109640168 3.4361269878448932324 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.08856400300538014303 25.285026118994633038 y final 0.012497441155109640168 3.4361269878448932324 z final 0.024155549172843630151 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.08856400300538014303 25.285026118994633038 y final 0.012497441155109640168 3.4361269878448932324 z final 0.024155549172843630151 7.4780689587137594287 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.08856400300538014303 25.285026118994633038 y final 0.012497441155109640168 3.4361269878448932324 z final 0.024155549172843630151 7.4780689587137594287 xy final 1.3725634322573737114e-11 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.08856400300538014303 25.285026118994633038 y final 0.012497441155109640168 3.4361269878448932324 z final 0.024155549172843630151 7.4780689587137594287 xy final 1.3725634322573737114e-11 xz final 0.51705109333028098639 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.08856400300538014303 25.285026118994633038 y final 0.012497441155109640168 3.4361269878448932324 z final 0.024155549172843630151 7.4780689587137594287 xy final 1.3725634322573737114e-11 xz final 0.51705109333028098639 yz final 4.5087079529377867075e-14 remap Changing box ... triclinic box = (0.088564003 0.012494311 0.024149498) to (25.285026 3.4352662 7.4761957) with tilt (1.3722196e-11 0.51692157 4.5075785e-14) triclinic box = (0.088564003 0.012497441 0.024149498) to (25.285026 3.436127 7.4761957) with tilt (1.3722196e-11 0.51692157 4.5075785e-14) triclinic box = (0.088564003 0.012497441 0.024155549) to (25.285026 3.436127 7.478069) with tilt (1.3722196e-11 0.51692157 4.5075785e-14) triclinic box = (0.088564003 0.012497441 0.024155549) to (25.285026 3.436127 7.478069) with tilt (1.3725634e-11 0.51692157 4.5075785e-14) triclinic box = (0.088564003 0.012497441 0.024155549) to (25.285026 3.436127 7.478069) with tilt (1.3725634e-11 0.51705109 4.5075785e-14) triclinic box = (0.088564003 0.012497441 0.024155549) to (25.285026 3.436127 7.478069) with tilt (1.3725634e-11 0.51705109 4.508708e-14) run 0 WARNING: No fixes with 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) = 0.18315968 estimated absolute RMS force accuracy = 1.6733391e-05 estimated relative force accuracy = 1.1620697e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 170 0.039020891 -13.52896 9983.7102 14628.908 11700.217 -0.010686047 864.31767 -0.022765443 -13.52896 9983.7102 14628.908 11700.217 -0.010686047 864.31767 -0.022765443 Loop time of 9.92e-07 on 1 procs for 0 steps with 72 atoms 201.6% 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 | | 9.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18450 ave 18450 max 18450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179774 ave 179774 max 179774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179774 Ave neighs/atom = 2496.8611 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12104.278293380064497 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 0.088586188376874486217 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088586188376874486217 25.291360043373138922 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088586188376874486217 25.291360043373138922 y final 0.012500571776641480545 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088586188376874486217 25.291360043373138922 y final 0.012500571776641480545 3.4369877410983615817 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088586188376874486217 25.291360043373138922 y final 0.012500571776641480545 3.4369877410983615817 z final 0.024161600162115385443 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088586188376874486217 25.291360043373138922 y final 0.012500571776641480545 3.4369877410983615817 z final 0.024161600162115385443 7.4799422224809717363 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088586188376874486217 25.291360043373138922 y final 0.012500571776641480545 3.4369877410983615817 z final 0.024161600162115385443 7.4799422224809717363 xy final 1.3729072607724681151e-11 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088586188376874486217 25.291360043373138922 y final 0.012500571776641480545 3.4369877410983615817 z final 0.024161600162115385443 7.4799422224809717363 xy final 1.3729072607724681151e-11 xz final 0.51718061514724744665 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088586188376874486217 25.291360043373138922 y final 0.012500571776641480545 3.4369877410983615817 z final 0.024161600162115385443 7.4799422224809717363 xy final 1.3729072607724681151e-11 xz final 0.51718061514724744665 yz final 4.5098373887977410431e-14 remap Changing box ... triclinic box = (0.088586188 0.012497441 0.024155549) to (25.29136 3.436127 7.478069) with tilt (1.3725634e-11 0.51705109 4.508708e-14) triclinic box = (0.088586188 0.012500572 0.024155549) to (25.29136 3.4369877 7.478069) with tilt (1.3725634e-11 0.51705109 4.508708e-14) triclinic box = (0.088586188 0.012500572 0.0241616) to (25.29136 3.4369877 7.4799422) with tilt (1.3725634e-11 0.51705109 4.508708e-14) triclinic box = (0.088586188 0.012500572 0.0241616) to (25.29136 3.4369877 7.4799422) with tilt (1.3729073e-11 0.51705109 4.508708e-14) triclinic box = (0.088586188 0.012500572 0.0241616) to (25.29136 3.4369877 7.4799422) with tilt (1.3729073e-11 0.51718062 4.508708e-14) triclinic box = (0.088586188 0.012500572 0.0241616) to (25.29136 3.4369877 7.4799422) with tilt (1.3729073e-11 0.51718062 4.5098374e-14) run 0 WARNING: No fixes with 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) = 0.18315711 estimated absolute RMS force accuracy = 1.6731762e-05 estimated relative force accuracy = 1.1619565e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 170 0.034067691 -13.529004 8913.2113 13361.791 10569.404 -0.016828617 829.52352 0.00035288131 -13.529004 8913.2113 13361.791 10569.404 -0.016828617 829.52352 0.00035288131 Loop time of 2.014e-06 on 1 procs for 0 steps with 72 atoms 248.3% 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 | | 2.014e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18450 ave 18450 max 18450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179646 ave 179646 max 179646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179646 Ave neighs/atom = 2495.0833 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10948.135463947828612 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 0.088608373748368815526 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088608373748368815526 25.297693967751648358 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088608373748368815526 25.297693967751648358 y final 0.012503702398173322657 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088608373748368815526 25.297693967751648358 y final 0.012503702398173322657 3.437848494351829931 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088608373748368815526 25.297693967751648358 y final 0.012503702398173322657 3.437848494351829931 z final 0.024167651151387140734 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088608373748368815526 25.297693967751648358 y final 0.012503702398173322657 3.437848494351829931 z final 0.024167651151387140734 7.4818154862481858203 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088608373748368815526 25.297693967751648358 y final 0.012503702398173322657 3.437848494351829931 z final 0.024167651151387140734 7.4818154862481858203 xy final 1.3732510892875628418e-11 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088608373748368815526 25.297693967751648358 y final 0.012503702398173322657 3.437848494351829931 z final 0.024167651151387140734 7.4818154862481858203 xy final 1.3732510892875628418e-11 xz final 0.51731013696421401793 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088608373748368815526 25.297693967751648358 y final 0.012503702398173322657 3.437848494351829931 z final 0.024167651151387140734 7.4818154862481858203 xy final 1.3732510892875628418e-11 xz final 0.51731013696421401793 yz final 4.5109668246576953787e-14 remap Changing box ... triclinic box = (0.088608374 0.012500572 0.0241616) to (25.297694 3.4369877 7.4799422) with tilt (1.3729073e-11 0.51718062 4.5098374e-14) triclinic box = (0.088608374 0.012503702 0.0241616) to (25.297694 3.4378485 7.4799422) with tilt (1.3729073e-11 0.51718062 4.5098374e-14) triclinic box = (0.088608374 0.012503702 0.024167651) to (25.297694 3.4378485 7.4818155) with tilt (1.3729073e-11 0.51718062 4.5098374e-14) triclinic box = (0.088608374 0.012503702 0.024167651) to (25.297694 3.4378485 7.4818155) with tilt (1.3732511e-11 0.51718062 4.5098374e-14) triclinic box = (0.088608374 0.012503702 0.024167651) to (25.297694 3.4378485 7.4818155) with tilt (1.3732511e-11 0.51731014 4.5098374e-14) triclinic box = (0.088608374 0.012503702 0.024167651) to (25.297694 3.4378485 7.4818155) with tilt (1.3732511e-11 0.51731014 4.5109668e-14) run 0 WARNING: No fixes with 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) = 0.18315455 estimated absolute RMS force accuracy = 1.6730134e-05 estimated relative force accuracy = 1.1618435e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 170 0.029110739 -13.529053 7846.5922 12097.323 9441.0055 -0.0053099507 794.20931 0.0048906939 -13.529053 7846.5922 12097.323 9441.0055 -0.0053099507 794.20931 0.0048906939 Loop time of 8.41e-07 on 1 procs for 0 steps with 72 atoms 356.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.41e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18450 ave 18450 max 18450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179516 ave 179516 max 179516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179516 Ave neighs/atom = 2493.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9794.9734955933781748 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 0.088630559119863158712 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088630559119863158712 25.30402789213015069 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088630559119863158712 25.30402789213015069 y final 0.012506833019705163035 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088630559119863158712 25.30402789213015069 y final 0.012506833019705163035 3.4387092476052978363 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088630559119863158712 25.30402789213015069 y final 0.012506833019705163035 3.4387092476052978363 z final 0.024173702140658892557 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088630559119863158712 25.30402789213015069 y final 0.012506833019705163035 3.4387092476052978363 z final 0.024173702140658892557 7.4836887500153981279 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088630559119863158712 25.30402789213015069 y final 0.012506833019705163035 3.4387092476052978363 z final 0.024173702140658892557 7.4836887500153981279 xy final 1.3735949178026572455e-11 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088630559119863158712 25.30402789213015069 y final 0.012506833019705163035 3.4387092476052978363 z final 0.024173702140658892557 7.4836887500153981279 xy final 1.3735949178026572455e-11 xz final 0.51743965878118047819 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088630559119863158712 25.30402789213015069 y final 0.012506833019705163035 3.4387092476052978363 z final 0.024173702140658892557 7.4836887500153981279 xy final 1.3735949178026572455e-11 xz final 0.51743965878118047819 yz final 4.5120962605176497143e-14 remap Changing box ... triclinic box = (0.088630559 0.012503702 0.024167651) to (25.304028 3.4378485 7.4818155) with tilt (1.3732511e-11 0.51731014 4.5109668e-14) triclinic box = (0.088630559 0.012506833 0.024167651) to (25.304028 3.4387092 7.4818155) with tilt (1.3732511e-11 0.51731014 4.5109668e-14) triclinic box = (0.088630559 0.012506833 0.024173702) to (25.304028 3.4387092 7.4836888) with tilt (1.3732511e-11 0.51731014 4.5109668e-14) triclinic box = (0.088630559 0.012506833 0.024173702) to (25.304028 3.4387092 7.4836888) with tilt (1.3735949e-11 0.51731014 4.5109668e-14) triclinic box = (0.088630559 0.012506833 0.024173702) to (25.304028 3.4387092 7.4836888) with tilt (1.3735949e-11 0.51743966 4.5109668e-14) triclinic box = (0.088630559 0.012506833 0.024173702) to (25.304028 3.4387092 7.4836888) with tilt (1.3735949e-11 0.51743966 4.5120963e-14) run 0 WARNING: No fixes with 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) = 0.18315199 estimated absolute RMS force accuracy = 1.6728508e-05 estimated relative force accuracy = 1.1617306e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 170 0.024160679 -13.529086 6785.4176 10837.928 8318.474 -0.016953512 758.90695 -0.015772707 -13.529086 6785.4176 10837.928 8318.474 -0.016953512 758.90695 -0.015772707 Loop time of 1.022e-06 on 1 procs for 0 steps with 72 atoms 293.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.022e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18450 ave 18450 max 18450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179340 ave 179340 max 179340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179340 Ave neighs/atom = 2490.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8647.2730718998136581 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 0.088652744491357488021 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088652744491357488021 25.310361816508656574 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088652744491357488021 25.310361816508656574 y final 0.012509963641237003412 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088652744491357488021 25.310361816508656574 y final 0.012509963641237003412 3.4395700008587661856 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088652744491357488021 25.310361816508656574 y final 0.012509963641237003412 3.4395700008587661856 z final 0.024179753129930647848 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088652744491357488021 25.310361816508656574 y final 0.012509963641237003412 3.4395700008587661856 z final 0.024179753129930647848 7.4855620137826104354 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088652744491357488021 25.310361816508656574 y final 0.012509963641237003412 3.4395700008587661856 z final 0.024179753129930647848 7.4855620137826104354 xy final 1.3739387463177518107e-11 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088652744491357488021 25.310361816508656574 y final 0.012509963641237003412 3.4395700008587661856 z final 0.024179753129930647848 7.4855620137826104354 xy final 1.3739387463177518107e-11 xz final 0.51756918059814693844 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088652744491357488021 25.310361816508656574 y final 0.012509963641237003412 3.4395700008587661856 z final 0.024179753129930647848 7.4855620137826104354 xy final 1.3739387463177518107e-11 xz final 0.51756918059814693844 yz final 4.51322569637760405e-14 remap Changing box ... triclinic box = (0.088652744 0.012506833 0.024173702) to (25.310362 3.4387092 7.4836888) with tilt (1.3735949e-11 0.51743966 4.5120963e-14) triclinic box = (0.088652744 0.012509964 0.024173702) to (25.310362 3.43957 7.4836888) with tilt (1.3735949e-11 0.51743966 4.5120963e-14) triclinic box = (0.088652744 0.012509964 0.024179753) to (25.310362 3.43957 7.485562) with tilt (1.3735949e-11 0.51743966 4.5120963e-14) triclinic box = (0.088652744 0.012509964 0.024179753) to (25.310362 3.43957 7.485562) with tilt (1.3739387e-11 0.51743966 4.5120963e-14) triclinic box = (0.088652744 0.012509964 0.024179753) to (25.310362 3.43957 7.485562) with tilt (1.3739387e-11 0.51756918 4.5120963e-14) triclinic box = (0.088652744 0.012509964 0.024179753) to (25.310362 3.43957 7.485562) with tilt (1.3739387e-11 0.51756918 4.5132257e-14) run 0 WARNING: No fixes with 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) = 0.18314943 estimated absolute RMS force accuracy = 1.6726884e-05 estimated relative force accuracy = 1.1616178e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 170 0.019323491 -13.52912 5725.3189 9582.0875 7197.8206 0.0046336423 723.80982 0.017468245 -13.52912 5725.3189 9582.0875 7197.8206 0.0046336423 723.80982 0.017468245 Loop time of 8.61e-07 on 1 procs for 0 steps with 72 atoms 116.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18450 ave 18450 max 18450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179184 ave 179184 max 179184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179184 Ave neighs/atom = 2488.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7501.7422943520923582 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 0.08867492986285181733 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.08867492986285181733 25.316695740887162458 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.08867492986285181733 25.316695740887162458 y final 0.012513094262768845524 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.08867492986285181733 25.316695740887162458 y final 0.012513094262768845524 3.4404307541122340908 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.08867492986285181733 25.316695740887162458 y final 0.012513094262768845524 3.4404307541122340908 z final 0.02418580411920240314 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.08867492986285181733 25.316695740887162458 y final 0.012513094262768845524 3.4404307541122340908 z final 0.02418580411920240314 7.4874352775498236312 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.08867492986285181733 25.316695740887162458 y final 0.012513094262768845524 3.4404307541122340908 z final 0.02418580411920240314 7.4874352775498236312 xy final 1.3742825748328462143e-11 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.08867492986285181733 25.316695740887162458 y final 0.012513094262768845524 3.4404307541122340908 z final 0.02418580411920240314 7.4874352775498236312 xy final 1.3742825748328462143e-11 xz final 0.51769870241511350972 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.08867492986285181733 25.316695740887162458 y final 0.012513094262768845524 3.4404307541122340908 z final 0.02418580411920240314 7.4874352775498236312 xy final 1.3742825748328462143e-11 xz final 0.51769870241511350972 yz final 4.5143551322375583856e-14 remap Changing box ... triclinic box = (0.08867493 0.012509964 0.024179753) to (25.316696 3.43957 7.485562) with tilt (1.3739387e-11 0.51756918 4.5132257e-14) triclinic box = (0.08867493 0.012513094 0.024179753) to (25.316696 3.4404308 7.485562) with tilt (1.3739387e-11 0.51756918 4.5132257e-14) triclinic box = (0.08867493 0.012513094 0.024185804) to (25.316696 3.4404308 7.4874353) with tilt (1.3739387e-11 0.51756918 4.5132257e-14) triclinic box = (0.08867493 0.012513094 0.024185804) to (25.316696 3.4404308 7.4874353) with tilt (1.3742826e-11 0.51756918 4.5132257e-14) triclinic box = (0.08867493 0.012513094 0.024185804) to (25.316696 3.4404308 7.4874353) with tilt (1.3742826e-11 0.5176987 4.5132257e-14) triclinic box = (0.08867493 0.012513094 0.024185804) to (25.316696 3.4404308 7.4874353) with tilt (1.3742826e-11 0.5176987 4.5143551e-14) run 0 WARNING: No fixes with 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) = 0.18314686 estimated absolute RMS force accuracy = 1.6725261e-05 estimated relative force accuracy = 1.1615051e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 170 0.014585081 -13.529154 4668.1555 8328.7084 6080.743 -0.0011819518 689.11483 -0.0016366038 -13.529154 4668.1555 8328.7084 6080.743 -0.0011819518 689.11483 -0.0016366038 Loop time of 6.61e-07 on 1 procs for 0 steps with 72 atoms 151.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18450 ave 18450 max 18450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179040 ave 179040 max 179040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179040 Ave neighs/atom = 2486.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6359.2022979539306107 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 0.088697115234346160517 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088697115234346160517 25.323029665265671895 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088697115234346160517 25.323029665265671895 y final 0.012516224884300687636 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088697115234346160517 25.323029665265671895 y final 0.012516224884300687636 3.4412915073657024401 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088697115234346160517 25.323029665265671895 y final 0.012516224884300687636 3.4412915073657024401 z final 0.024191855108474158431 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088697115234346160517 25.323029665265671895 y final 0.012516224884300687636 3.4412915073657024401 z final 0.024191855108474158431 7.489308541317036827 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088697115234346160517 25.323029665265671895 y final 0.012516224884300687636 3.4412915073657024401 z final 0.024191855108474158431 7.489308541317036827 xy final 1.374626403347940941e-11 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088697115234346160517 25.323029665265671895 y final 0.012516224884300687636 3.4412915073657024401 z final 0.024191855108474158431 7.489308541317036827 xy final 1.374626403347940941e-11 xz final 0.51782822423207996998 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088697115234346160517 25.323029665265671895 y final 0.012516224884300687636 3.4412915073657024401 z final 0.024191855108474158431 7.489308541317036827 xy final 1.374626403347940941e-11 xz final 0.51782822423207996998 yz final 4.5154845680975127212e-14 remap Changing box ... triclinic box = (0.088697115 0.012513094 0.024185804) to (25.32303 3.4404308 7.4874353) with tilt (1.3742826e-11 0.5176987 4.5143551e-14) triclinic box = (0.088697115 0.012516225 0.024185804) to (25.32303 3.4412915 7.4874353) with tilt (1.3742826e-11 0.5176987 4.5143551e-14) triclinic box = (0.088697115 0.012516225 0.024191855) to (25.32303 3.4412915 7.4893085) with tilt (1.3742826e-11 0.5176987 4.5143551e-14) triclinic box = (0.088697115 0.012516225 0.024191855) to (25.32303 3.4412915 7.4893085) with tilt (1.3746264e-11 0.5176987 4.5143551e-14) triclinic box = (0.088697115 0.012516225 0.024191855) to (25.32303 3.4412915 7.4893085) with tilt (1.3746264e-11 0.51782822 4.5143551e-14) triclinic box = (0.088697115 0.012516225 0.024191855) to (25.32303 3.4412915 7.4893085) with tilt (1.3746264e-11 0.51782822 4.5154846e-14) run 0 WARNING: No fixes with 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) = 0.1831443 estimated absolute RMS force accuracy = 1.6723639e-05 estimated relative force accuracy = 1.1613925e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 170 0.0098525067 -13.529176 3615.6502 7081.6232 4966.2188 -0.0067833213 653.95984 -0.014057485 -13.529176 3615.6502 7081.6232 4966.2188 -0.0067833213 653.95984 -0.014057485 Loop time of 6.31e-07 on 1 procs for 0 steps with 72 atoms 158.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18450 ave 18450 max 18450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 178926 ave 178926 max 178926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178926 Ave neighs/atom = 2485.0833 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5221.1640756292517835 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 0.088719300605840489826 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088719300605840489826 25.329363589644174226 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088719300605840489826 25.329363589644174226 y final 0.012519355505832528014 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088719300605840489826 25.329363589644174226 y final 0.012519355505832528014 3.4421522606191707894 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088719300605840489826 25.329363589644174226 y final 0.012519355505832528014 3.4421522606191707894 z final 0.024197906097745910253 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088719300605840489826 25.329363589644174226 y final 0.012519355505832528014 3.4421522606191707894 z final 0.024197906097745910253 7.4911818050842500227 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088719300605840489826 25.329363589644174226 y final 0.012519355505832528014 3.4421522606191707894 z final 0.024197906097745910253 7.4911818050842500227 xy final 1.3749702318630353447e-11 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088719300605840489826 25.329363589644174226 y final 0.012519355505832528014 3.4421522606191707894 z final 0.024197906097745910253 7.4911818050842500227 xy final 1.3749702318630353447e-11 xz final 0.51795774604904654126 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088719300605840489826 25.329363589644174226 y final 0.012519355505832528014 3.4421522606191707894 z final 0.024197906097745910253 7.4911818050842500227 xy final 1.3749702318630353447e-11 xz final 0.51795774604904654126 yz final 4.5166140039574670568e-14 remap Changing box ... triclinic box = (0.088719301 0.012516225 0.024191855) to (25.329364 3.4412915 7.4893085) with tilt (1.3746264e-11 0.51782822 4.5154846e-14) triclinic box = (0.088719301 0.012519356 0.024191855) to (25.329364 3.4421523 7.4893085) with tilt (1.3746264e-11 0.51782822 4.5154846e-14) triclinic box = (0.088719301 0.012519356 0.024197906) to (25.329364 3.4421523 7.4911818) with tilt (1.3746264e-11 0.51782822 4.5154846e-14) triclinic box = (0.088719301 0.012519356 0.024197906) to (25.329364 3.4421523 7.4911818) with tilt (1.3749702e-11 0.51782822 4.5154846e-14) triclinic box = (0.088719301 0.012519356 0.024197906) to (25.329364 3.4421523 7.4911818) with tilt (1.3749702e-11 0.51795775 4.5154846e-14) triclinic box = (0.088719301 0.012519356 0.024197906) to (25.329364 3.4421523 7.4911818) with tilt (1.3749702e-11 0.51795775 4.516614e-14) run 0 WARNING: No fixes with 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) = 0.18314174 estimated absolute RMS force accuracy = 1.6722019e-05 estimated relative force accuracy = 1.1612799e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 170 0.0051300706 -13.529194 2566.5332 5836.2423 3857.3373 0.011104173 618.6568 -0.018000587 -13.529194 2566.5332 5836.2423 3857.3373 0.011104173 618.6568 -0.018000587 Loop time of 6.41e-07 on 1 procs for 0 steps with 72 atoms 312.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18450 ave 18450 max 18450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 178738 ave 178738 max 178738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178738 Ave neighs/atom = 2482.4722 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4086.7042325059942414 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 0.088741485977334819135 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088741485977334819135 25.33569751402268011 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088741485977334819135 25.33569751402268011 y final 0.012522486127364368391 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088741485977334819135 25.33569751402268011 y final 0.012522486127364368391 3.4430130138726386946 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088741485977334819135 25.33569751402268011 y final 0.012522486127364368391 3.4430130138726386946 z final 0.024203957087017665545 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088741485977334819135 25.33569751402268011 y final 0.012522486127364368391 3.4430130138726386946 z final 0.024203957087017665545 7.4930550688514623303 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088741485977334819135 25.33569751402268011 y final 0.012522486127364368391 3.4430130138726386946 z final 0.024203957087017665545 7.4930550688514623303 xy final 1.3753140603781299099e-11 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088741485977334819135 25.33569751402268011 y final 0.012522486127364368391 3.4430130138726386946 z final 0.024203957087017665545 7.4930550688514623303 xy final 1.3753140603781299099e-11 xz final 0.51808726786601300152 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088741485977334819135 25.33569751402268011 y final 0.012522486127364368391 3.4430130138726386946 z final 0.024203957087017665545 7.4930550688514623303 xy final 1.3753140603781299099e-11 xz final 0.51808726786601300152 yz final 4.5177434398174213925e-14 remap Changing box ... triclinic box = (0.088741486 0.012519356 0.024197906) to (25.335698 3.4421523 7.4911818) with tilt (1.3749702e-11 0.51795775 4.516614e-14) triclinic box = (0.088741486 0.012522486 0.024197906) to (25.335698 3.443013 7.4911818) with tilt (1.3749702e-11 0.51795775 4.516614e-14) triclinic box = (0.088741486 0.012522486 0.024203957) to (25.335698 3.443013 7.4930551) with tilt (1.3749702e-11 0.51795775 4.516614e-14) triclinic box = (0.088741486 0.012522486 0.024203957) to (25.335698 3.443013 7.4930551) with tilt (1.3753141e-11 0.51795775 4.516614e-14) triclinic box = (0.088741486 0.012522486 0.024203957) to (25.335698 3.443013 7.4930551) with tilt (1.3753141e-11 0.51808727 4.516614e-14) triclinic box = (0.088741486 0.012522486 0.024203957) to (25.335698 3.443013 7.4930551) with tilt (1.3753141e-11 0.51808727 4.5177434e-14) run 0 WARNING: No fixes with 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) = 0.18313918 estimated absolute RMS force accuracy = 1.67204e-05 estimated relative force accuracy = 1.1611675e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 170 0.0021256929 -13.52921 1519.0267 4595.1087 2750.7658 -0.00023584243 584.18023 0.0084561948 -13.52921 1519.0267 4595.1087 2750.7658 -0.00023584243 584.18023 0.0084561948 Loop time of 6.21e-07 on 1 procs for 0 steps with 72 atoms 161.0% 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 | | 6.21e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18450 ave 18450 max 18450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 178586 ave 178586 max 178586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178586 Ave neighs/atom = 2480.3611 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2954.9670674547428462 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 0.088763671348829162322 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088763671348829162322 25.342031438401189547 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088763671348829162322 25.342031438401189547 y final 0.012525616748896210503 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088763671348829162322 25.342031438401189547 y final 0.012525616748896210503 3.4438737671261070439 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088763671348829162322 25.342031438401189547 y final 0.012525616748896210503 3.4438737671261070439 z final 0.024210008076289420836 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088763671348829162322 25.342031438401189547 y final 0.012525616748896210503 3.4438737671261070439 z final 0.024210008076289420836 7.4949283326186755261 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088763671348829162322 25.342031438401189547 y final 0.012525616748896210503 3.4438737671261070439 z final 0.024210008076289420836 7.4949283326186755261 xy final 1.3756578888932246366e-11 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088763671348829162322 25.342031438401189547 y final 0.012525616748896210503 3.4438737671261070439 z final 0.024210008076289420836 7.4949283326186755261 xy final 1.3756578888932246366e-11 xz final 0.5182167896829795728 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088763671348829162322 25.342031438401189547 y final 0.012525616748896210503 3.4438737671261070439 z final 0.024210008076289420836 7.4949283326186755261 xy final 1.3756578888932246366e-11 xz final 0.5182167896829795728 yz final 4.5188728756773763592e-14 remap Changing box ... triclinic box = (0.088763671 0.012522486 0.024203957) to (25.342031 3.443013 7.4930551) with tilt (1.3753141e-11 0.51808727 4.5177434e-14) triclinic box = (0.088763671 0.012525617 0.024203957) to (25.342031 3.4438738 7.4930551) with tilt (1.3753141e-11 0.51808727 4.5177434e-14) triclinic box = (0.088763671 0.012525617 0.024210008) to (25.342031 3.4438738 7.4949283) with tilt (1.3753141e-11 0.51808727 4.5177434e-14) triclinic box = (0.088763671 0.012525617 0.024210008) to (25.342031 3.4438738 7.4949283) with tilt (1.3756579e-11 0.51808727 4.5177434e-14) triclinic box = (0.088763671 0.012525617 0.024210008) to (25.342031 3.4438738 7.4949283) with tilt (1.3756579e-11 0.51821679 4.5177434e-14) triclinic box = (0.088763671 0.012525617 0.024210008) to (25.342031 3.4438738 7.4949283) with tilt (1.3756579e-11 0.51821679 4.5188729e-14) run 0 WARNING: No fixes with 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) = 0.18313662 estimated absolute RMS force accuracy = 1.6718783e-05 estimated relative force accuracy = 1.1610552e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 170 0.0052981427 -13.52922 476.2218 3358.5073 1646.3166 -0.011101731 549.45716 0.012484253 -13.52922 476.2218 3358.5073 1646.3166 -0.011101731 549.45716 0.012484253 Loop time of 8.01e-07 on 1 procs for 0 steps with 72 atoms 249.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.01e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18450 ave 18450 max 18450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 178474 ave 178474 max 178474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178474 Ave neighs/atom = 2478.8056 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1827.0152200577197164 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 0.088785856720323477753 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088785856720323477753 25.348365362779688326 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088785856720323477753 25.348365362779688326 y final 0.012528747370428049146 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088785856720323477753 25.348365362779688326 y final 0.012528747370428049146 3.4447345203795749491 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088785856720323477753 25.348365362779688326 y final 0.012528747370428049146 3.4447345203795749491 z final 0.024216059065561172658 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088785856720323477753 25.348365362779688326 y final 0.012528747370428049146 3.4447345203795749491 z final 0.024216059065561172658 7.4968015963858878337 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088785856720323477753 25.348365362779688326 y final 0.012528747370428049146 3.4447345203795749491 z final 0.024216059065561172658 7.4968015963858878337 xy final 1.3760017174083188787e-11 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088785856720323477753 25.348365362779688326 y final 0.012528747370428049146 3.4447345203795749491 z final 0.024216059065561172658 7.4968015963858878337 xy final 1.3760017174083188787e-11 xz final 0.51834631149994603305 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088785856720323477753 25.348365362779688326 y final 0.012528747370428049146 3.4447345203795749491 z final 0.024216059065561172658 7.4968015963858878337 xy final 1.3760017174083188787e-11 xz final 0.51834631149994603305 yz final 4.5200023115373300637e-14 remap Changing box ... triclinic box = (0.088785857 0.012525617 0.024210008) to (25.348365 3.4438738 7.4949283) with tilt (1.3756579e-11 0.51821679 4.5188729e-14) triclinic box = (0.088785857 0.012528747 0.024210008) to (25.348365 3.4447345 7.4949283) with tilt (1.3756579e-11 0.51821679 4.5188729e-14) triclinic box = (0.088785857 0.012528747 0.024216059) to (25.348365 3.4447345 7.4968016) with tilt (1.3756579e-11 0.51821679 4.5188729e-14) triclinic box = (0.088785857 0.012528747 0.024216059) to (25.348365 3.4447345 7.4968016) with tilt (1.3760017e-11 0.51821679 4.5188729e-14) triclinic box = (0.088785857 0.012528747 0.024216059) to (25.348365 3.4447345 7.4968016) with tilt (1.3760017e-11 0.51834631 4.5188729e-14) triclinic box = (0.088785857 0.012528747 0.024216059) to (25.348365 3.4447345 7.4968016) with tilt (1.3760017e-11 0.51834631 4.5200023e-14) run 0 WARNING: No fixes with 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) = 0.18313407 estimated absolute RMS force accuracy = 1.6717168e-05 estimated relative force accuracy = 1.1609431e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 170 0.010173192 -13.529226 -563.72449 2124.2343 547.19571 0.00081502328 514.34051 -0.012770223 -13.529226 -563.72449 2124.2343 547.19571 0.00081502328 514.34051 -0.012770223 Loop time of 6.51e-07 on 1 procs for 0 steps with 72 atoms 153.6% 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 | | 6.51e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18382 ave 18382 max 18382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 178308 ave 178308 max 178308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178308 Ave neighs/atom = 2476.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 702.56850543300697609 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 0.08880804209181782094 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.08880804209181782094 25.354699287158197762 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.08880804209181782094 25.354699287158197762 y final 0.012531877991959891258 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.08880804209181782094 25.354699287158197762 y final 0.012531877991959891258 3.4455952736330432984 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.08880804209181782094 25.354699287158197762 y final 0.012531877991959891258 3.4455952736330432984 z final 0.02422211005483292795 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.08880804209181782094 25.354699287158197762 y final 0.012531877991959891258 3.4455952736330432984 z final 0.02422211005483292795 7.4986748601531010294 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.08880804209181782094 25.354699287158197762 y final 0.012531877991959891258 3.4455952736330432984 z final 0.02422211005483292795 7.4986748601531010294 xy final 1.3763455459234136055e-11 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.08880804209181782094 25.354699287158197762 y final 0.012531877991959891258 3.4455952736330432984 z final 0.02422211005483292795 7.4986748601531010294 xy final 1.3763455459234136055e-11 xz final 0.51847583331691249331 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.08880804209181782094 25.354699287158197762 y final 0.012531877991959891258 3.4455952736330432984 z final 0.02422211005483292795 7.4986748601531010294 xy final 1.3763455459234136055e-11 xz final 0.51847583331691249331 yz final 4.5211317473972843993e-14 remap Changing box ... triclinic box = (0.088808042 0.012528747 0.024216059) to (25.354699 3.4447345 7.4968016) with tilt (1.3760017e-11 0.51834631 4.5200023e-14) triclinic box = (0.088808042 0.012531878 0.024216059) to (25.354699 3.4455953 7.4968016) with tilt (1.3760017e-11 0.51834631 4.5200023e-14) triclinic box = (0.088808042 0.012531878 0.02422211) to (25.354699 3.4455953 7.4986749) with tilt (1.3760017e-11 0.51834631 4.5200023e-14) triclinic box = (0.088808042 0.012531878 0.02422211) to (25.354699 3.4455953 7.4986749) with tilt (1.3763455e-11 0.51834631 4.5200023e-14) triclinic box = (0.088808042 0.012531878 0.02422211) to (25.354699 3.4455953 7.4986749) with tilt (1.3763455e-11 0.51847583 4.5200023e-14) triclinic box = (0.088808042 0.012531878 0.02422211) to (25.354699 3.4455953 7.4986749) with tilt (1.3763455e-11 0.51847583 4.5211317e-14) run 0 WARNING: No fixes with 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) = 0.18313151 estimated absolute RMS force accuracy = 1.6715554e-05 estimated relative force accuracy = 1.160831e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 170 0.015038611 -13.529224 -1600.7057 894.74579 -549.1398 -0.020811371 479.88534 -0.020963002 -13.529224 -1600.7057 894.74579 -549.1398 -0.020811371 479.88534 -0.020963002 Loop time of 6.61e-07 on 1 procs for 0 steps with 72 atoms 151.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18382 ave 18382 max 18382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 178124 ave 178124 max 178124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178124 Ave neighs/atom = 2473.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 418.36656858043454577 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 0.088830227463312150249 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088830227463312150249 25.361033211536700094 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088830227463312150249 25.361033211536700094 y final 0.012535008613491731636 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088830227463312150249 25.361033211536700094 y final 0.012535008613491731636 3.4464560268865107595 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088830227463312150249 25.361033211536700094 y final 0.012535008613491731636 3.4464560268865107595 z final 0.024228161044104679772 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088830227463312150249 25.361033211536700094 y final 0.012535008613491731636 3.4464560268865107595 z final 0.024228161044104679772 7.500548123920313337 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088830227463312150249 25.361033211536700094 y final 0.012535008613491731636 3.4464560268865107595 z final 0.024228161044104679772 7.500548123920313337 xy final 1.3766893744385078475e-11 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088830227463312150249 25.361033211536700094 y final 0.012535008613491731636 3.4464560268865107595 z final 0.024228161044104679772 7.500548123920313337 xy final 1.3766893744385078475e-11 xz final 0.51860535513387895357 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088830227463312150249 25.361033211536700094 y final 0.012535008613491731636 3.4464560268865107595 z final 0.024228161044104679772 7.500548123920313337 xy final 1.3766893744385078475e-11 xz final 0.51860535513387895357 yz final 4.5222611832572381039e-14 remap Changing box ... triclinic box = (0.088830227 0.012531878 0.02422211) to (25.361033 3.4455953 7.4986749) with tilt (1.3763455e-11 0.51847583 4.5211317e-14) triclinic box = (0.088830227 0.012535009 0.02422211) to (25.361033 3.446456 7.4986749) with tilt (1.3763455e-11 0.51847583 4.5211317e-14) triclinic box = (0.088830227 0.012535009 0.024228161) to (25.361033 3.446456 7.5005481) with tilt (1.3763455e-11 0.51847583 4.5211317e-14) triclinic box = (0.088830227 0.012535009 0.024228161) to (25.361033 3.446456 7.5005481) with tilt (1.3766894e-11 0.51847583 4.5211317e-14) triclinic box = (0.088830227 0.012535009 0.024228161) to (25.361033 3.446456 7.5005481) with tilt (1.3766894e-11 0.51860536 4.5211317e-14) triclinic box = (0.088830227 0.012535009 0.024228161) to (25.361033 3.446456 7.5005481) with tilt (1.3766894e-11 0.51860536 4.5222612e-14) run 0 WARNING: No fixes with 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) = 0.18312895 estimated absolute RMS force accuracy = 1.6713941e-05 estimated relative force accuracy = 1.160719e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 170 0.019888965 -13.529221 -2634.5434 -331.70733 -1642.4474 -0.00016938623 445.40104 0.0023914944 -13.529221 -2634.5434 -331.70733 -1642.4474 -0.00016938623 445.40104 0.0023914944 Loop time of 6.51e-07 on 1 procs for 0 steps with 72 atoms 307.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18284 ave 18284 max 18284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 177804 ave 177804 max 177804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177804 Ave neighs/atom = 2469.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088852412834806479558 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088852412834806479558 25.367367135915209531 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088852412834806479558 25.367367135915209531 y final 0.012538139235023573748 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088852412834806479558 25.367367135915209531 y final 0.012538139235023573748 3.4473167801399795529 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088852412834806479558 25.367367135915209531 y final 0.012538139235023573748 3.4473167801399795529 z final 0.024234212033376438533 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088852412834806479558 25.367367135915209531 y final 0.012538139235023573748 3.4473167801399795529 z final 0.024234212033376438533 7.5024213876875265328 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088852412834806479558 25.367367135915209531 y final 0.012538139235023573748 3.4473167801399795529 z final 0.024234212033376438533 7.5024213876875265328 xy final 1.3770332029536025743e-11 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088852412834806479558 25.367367135915209531 y final 0.012538139235023573748 3.4473167801399795529 z final 0.024234212033376438533 7.5024213876875265328 xy final 1.3770332029536025743e-11 xz final 0.51873487695084552485 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088852412834806479558 25.367367135915209531 y final 0.012538139235023573748 3.4473167801399795529 z final 0.024234212033376438533 7.5024213876875265328 xy final 1.3770332029536025743e-11 xz final 0.51873487695084552485 yz final 4.5233906191171930706e-14 remap Changing box ... triclinic box = (0.088852413 0.012535009 0.024228161) to (25.367367 3.446456 7.5005481) with tilt (1.3766894e-11 0.51860536 4.5222612e-14) triclinic box = (0.088852413 0.012538139 0.024228161) to (25.367367 3.4473168 7.5005481) with tilt (1.3766894e-11 0.51860536 4.5222612e-14) triclinic box = (0.088852413 0.012538139 0.024234212) to (25.367367 3.4473168 7.5024214) with tilt (1.3766894e-11 0.51860536 4.5222612e-14) triclinic box = (0.088852413 0.012538139 0.024234212) to (25.367367 3.4473168 7.5024214) with tilt (1.3770332e-11 0.51860536 4.5222612e-14) triclinic box = (0.088852413 0.012538139 0.024234212) to (25.367367 3.4473168 7.5024214) with tilt (1.3770332e-11 0.51873488 4.5222612e-14) triclinic box = (0.088852413 0.012538139 0.024234212) to (25.367367 3.4473168 7.5024214) with tilt (1.3770332e-11 0.51873488 4.5233906e-14) run 0 WARNING: No fixes with 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) = 0.18312639 estimated absolute RMS force accuracy = 1.671233e-05 estimated relative force accuracy = 1.1606071e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 170 0.024727087 -13.529214 -3664.5855 -1553.3624 -2732.8893 -0.0075651602 410.78883 0.002757726 -13.529214 -3664.5855 -1553.3624 -2732.8893 -0.0075651602 410.78883 0.002757726 Loop time of 6.52e-07 on 1 procs for 0 steps with 72 atoms 153.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.52e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18284 ave 18284 max 18284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 177664 ave 177664 max 177664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177664 Ave neighs/atom = 2467.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088874598206300822745 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088874598206300822745 25.373701060293715415 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088874598206300822745 25.373701060293715415 y final 0.01254126985655541586 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088874598206300822745 25.373701060293715415 y final 0.01254126985655541586 3.4481775333934479022 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088874598206300822745 25.373701060293715415 y final 0.01254126985655541586 3.4481775333934479022 z final 0.024240263022648193825 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088874598206300822745 25.373701060293715415 y final 0.01254126985655541586 3.4481775333934479022 z final 0.024240263022648193825 7.5042946514547397285 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088874598206300822745 25.373701060293715415 y final 0.01254126985655541586 3.4481775333934479022 z final 0.024240263022648193825 7.5042946514547397285 xy final 1.3773770314686971395e-11 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088874598206300822745 25.373701060293715415 y final 0.01254126985655541586 3.4481775333934479022 z final 0.024240263022648193825 7.5042946514547397285 xy final 1.3773770314686971395e-11 xz final 0.51886439876781209612 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088874598206300822745 25.373701060293715415 y final 0.01254126985655541586 3.4481775333934479022 z final 0.024240263022648193825 7.5042946514547397285 xy final 1.3773770314686971395e-11 xz final 0.51886439876781209612 yz final 4.5245200549771480373e-14 remap Changing box ... triclinic box = (0.088874598 0.012538139 0.024234212) to (25.373701 3.4473168 7.5024214) with tilt (1.3770332e-11 0.51873488 4.5233906e-14) triclinic box = (0.088874598 0.01254127 0.024234212) to (25.373701 3.4481775 7.5024214) with tilt (1.3770332e-11 0.51873488 4.5233906e-14) triclinic box = (0.088874598 0.01254127 0.024240263) to (25.373701 3.4481775 7.5042947) with tilt (1.3770332e-11 0.51873488 4.5233906e-14) triclinic box = (0.088874598 0.01254127 0.024240263) to (25.373701 3.4481775 7.5042947) with tilt (1.377377e-11 0.51873488 4.5233906e-14) triclinic box = (0.088874598 0.01254127 0.024240263) to (25.373701 3.4481775 7.5042947) with tilt (1.377377e-11 0.5188644 4.5233906e-14) triclinic box = (0.088874598 0.01254127 0.024240263) to (25.373701 3.4481775 7.5042947) with tilt (1.377377e-11 0.5188644 4.5245201e-14) run 0 WARNING: No fixes with 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) = 0.18312384 estimated absolute RMS force accuracy = 1.671072e-05 estimated relative force accuracy = 1.1604953e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 170 0.029562568 -13.529199 -4692.5702 -2771.6747 -3818.7003 0.0024155399 376.43977 0.013121199 -13.529199 -4692.5702 -2771.6747 -3818.7003 0.0024155399 376.43977 0.013121199 Loop time of 1.323e-06 on 1 procs for 0 steps with 72 atoms 302.3% 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 | | 1.323e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18193 ave 18193 max 18193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 177592 ave 177592 max 177592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177592 Ave neighs/atom = 2466.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088896783577795152054 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088896783577795152054 25.380034984672217746 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088896783577795152054 25.380034984672217746 y final 0.012544400478087254502 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088896783577795152054 25.380034984672217746 y final 0.012544400478087254502 3.4490382866469153633 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088896783577795152054 25.380034984672217746 y final 0.012544400478087254502 3.4490382866469153633 z final 0.024246314011919945647 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088896783577795152054 25.380034984672217746 y final 0.012544400478087254502 3.4490382866469153633 z final 0.024246314011919945647 7.5061679152219520361 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088896783577795152054 25.380034984672217746 y final 0.012544400478087254502 3.4490382866469153633 z final 0.024246314011919945647 7.5061679152219520361 xy final 1.3777208599837915431e-11 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088896783577795152054 25.380034984672217746 y final 0.012544400478087254502 3.4490382866469153633 z final 0.024246314011919945647 7.5061679152219520361 xy final 1.3777208599837915431e-11 xz final 0.51899392058477844536 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088896783577795152054 25.380034984672217746 y final 0.012544400478087254502 3.4490382866469153633 z final 0.024246314011919945647 7.5061679152219520361 xy final 1.3777208599837915431e-11 xz final 0.51899392058477844536 yz final 4.5256494908371017419e-14 remap Changing box ... triclinic box = (0.088896784 0.01254127 0.024240263) to (25.380035 3.4481775 7.5042947) with tilt (1.377377e-11 0.5188644 4.5245201e-14) triclinic box = (0.088896784 0.0125444 0.024240263) to (25.380035 3.4490383 7.5042947) with tilt (1.377377e-11 0.5188644 4.5245201e-14) triclinic box = (0.088896784 0.0125444 0.024246314) to (25.380035 3.4490383 7.5061679) with tilt (1.377377e-11 0.5188644 4.5245201e-14) triclinic box = (0.088896784 0.0125444 0.024246314) to (25.380035 3.4490383 7.5061679) with tilt (1.3777209e-11 0.5188644 4.5245201e-14) triclinic box = (0.088896784 0.0125444 0.024246314) to (25.380035 3.4490383 7.5061679) with tilt (1.3777209e-11 0.51899392 4.5245201e-14) triclinic box = (0.088896784 0.0125444 0.024246314) to (25.380035 3.4490383 7.5061679) with tilt (1.3777209e-11 0.51899392 4.5256495e-14) run 0 WARNING: No fixes with 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) = 0.18312128 estimated absolute RMS force accuracy = 1.6709112e-05 estimated relative force accuracy = 1.1603836e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 170 0.034380512 -13.529182 -5716.2902 -3986.4597 -4901.0656 -0.0094873739 341.83597 0.019002049 -13.529182 -5716.2902 -3986.4597 -4901.0656 -0.0094873739 341.83597 0.019002049 Loop time of 1.443e-06 on 1 procs for 0 steps with 72 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.443e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18193 ave 18193 max 18193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 177492 ave 177492 max 177492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177492 Ave neighs/atom = 2465.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088918968949289495241 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088918968949289495241 25.386368909050727183 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088918968949289495241 25.386368909050727183 y final 0.012547531099619096615 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088918968949289495241 25.386368909050727183 y final 0.012547531099619096615 3.4498990399003841567 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088918968949289495241 25.386368909050727183 y final 0.012547531099619096615 3.4498990399003841567 z final 0.024252365001191700938 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088918968949289495241 25.386368909050727183 y final 0.012547531099619096615 3.4498990399003841567 z final 0.024252365001191700938 7.5080411789891652319 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088918968949289495241 25.386368909050727183 y final 0.012547531099619096615 3.4498990399003841567 z final 0.024252365001191700938 7.5080411789891652319 xy final 1.3780646884988861083e-11 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088918968949289495241 25.386368909050727183 y final 0.012547531099619096615 3.4498990399003841567 z final 0.024252365001191700938 7.5080411789891652319 xy final 1.3780646884988861083e-11 xz final 0.51912344240174501664 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088918968949289495241 25.386368909050727183 y final 0.012547531099619096615 3.4498990399003841567 z final 0.024252365001191700938 7.5080411789891652319 xy final 1.3780646884988861083e-11 xz final 0.51912344240174501664 yz final 4.5267789266970560775e-14 remap Changing box ... triclinic box = (0.088918969 0.0125444 0.024246314) to (25.386369 3.4490383 7.5061679) with tilt (1.3777209e-11 0.51899392 4.5256495e-14) triclinic box = (0.088918969 0.012547531 0.024246314) to (25.386369 3.449899 7.5061679) with tilt (1.3777209e-11 0.51899392 4.5256495e-14) triclinic box = (0.088918969 0.012547531 0.024252365) to (25.386369 3.449899 7.5080412) with tilt (1.3777209e-11 0.51899392 4.5256495e-14) triclinic box = (0.088918969 0.012547531 0.024252365) to (25.386369 3.449899 7.5080412) with tilt (1.3780647e-11 0.51899392 4.5256495e-14) triclinic box = (0.088918969 0.012547531 0.024252365) to (25.386369 3.449899 7.5080412) with tilt (1.3780647e-11 0.51912344 4.5256495e-14) triclinic box = (0.088918969 0.012547531 0.024252365) to (25.386369 3.449899 7.5080412) with tilt (1.3780647e-11 0.51912344 4.5267789e-14) run 0 WARNING: No fixes with 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) = 0.18311873 estimated absolute RMS force accuracy = 1.6707506e-05 estimated relative force accuracy = 1.160272e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 170 0.039189109 -13.529157 -6737.1016 -5196.9789 -5981.0774 -0.018378673 307.72351 -0.034957777 -13.529157 -6737.1016 -5196.9789 -5981.0774 -0.018378673 307.72351 -0.034957777 Loop time of 1.433e-06 on 1 procs for 0 steps with 72 atoms 209.4% 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 | | 1.433e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18193 ave 18193 max 18193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 177374 ave 177374 max 177374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177374 Ave neighs/atom = 2463.5278 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.08894115432078382455 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.08894115432078382455 25.392702833429233067 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.08894115432078382455 25.392702833429233067 y final 0.012550661721150938727 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.08894115432078382455 25.392702833429233067 y final 0.012550661721150938727 3.450759793153852506 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.08894115432078382455 25.392702833429233067 y final 0.012550661721150938727 3.450759793153852506 z final 0.02425841599046345623 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.08894115432078382455 25.392702833429233067 y final 0.012550661721150938727 3.450759793153852506 z final 0.02425841599046345623 7.5099144427563784276 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.08894115432078382455 25.392702833429233067 y final 0.012550661721150938727 3.450759793153852506 z final 0.02425841599046345623 7.5099144427563784276 xy final 1.3784085170139808351e-11 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.08894115432078382455 25.392702833429233067 y final 0.012550661721150938727 3.450759793153852506 z final 0.02425841599046345623 7.5099144427563784276 xy final 1.3784085170139808351e-11 xz final 0.51925296421871158792 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.08894115432078382455 25.392702833429233067 y final 0.012550661721150938727 3.450759793153852506 z final 0.02425841599046345623 7.5099144427563784276 xy final 1.3784085170139808351e-11 xz final 0.51925296421871158792 yz final 4.5279083625570110442e-14 remap Changing box ... triclinic box = (0.088941154 0.012547531 0.024252365) to (25.392703 3.449899 7.5080412) with tilt (1.3780647e-11 0.51912344 4.5267789e-14) triclinic box = (0.088941154 0.012550662 0.024252365) to (25.392703 3.4507598 7.5080412) with tilt (1.3780647e-11 0.51912344 4.5267789e-14) triclinic box = (0.088941154 0.012550662 0.024258416) to (25.392703 3.4507598 7.5099144) with tilt (1.3780647e-11 0.51912344 4.5267789e-14) triclinic box = (0.088941154 0.012550662 0.024258416) to (25.392703 3.4507598 7.5099144) with tilt (1.3784085e-11 0.51912344 4.5267789e-14) triclinic box = (0.088941154 0.012550662 0.024258416) to (25.392703 3.4507598 7.5099144) with tilt (1.3784085e-11 0.51925296 4.5267789e-14) triclinic box = (0.088941154 0.012550662 0.024258416) to (25.392703 3.4507598 7.5099144) with tilt (1.3784085e-11 0.51925296 4.5279084e-14) run 0 WARNING: No fixes with 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) = 0.18311617 estimated absolute RMS force accuracy = 1.67059e-05 estimated relative force accuracy = 1.1601606e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 170 0.043990736 -13.529132 -7754.1695 -6403.2937 -7058.8739 0.00099026875 272.85859 -0.0014975833 -13.529132 -7754.1695 -6403.2937 -7058.8739 0.00099026875 272.85859 -0.0014975833 Loop time of 1.142e-06 on 1 procs for 0 steps with 72 atoms 262.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.142e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18193 ave 18193 max 18193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 177250 ave 177250 max 177250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177250 Ave neighs/atom = 2461.8056 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088963339692278153858 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088963339692278153858 25.399036757807735398 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088963339692278153858 25.399036757807735398 y final 0.012553792342682779104 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088963339692278153858 25.399036757807735398 y final 0.012553792342682779104 3.4516205464073199671 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088963339692278153858 25.399036757807735398 y final 0.012553792342682779104 3.4516205464073199671 z final 0.024264466979735208052 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088963339692278153858 25.399036757807735398 y final 0.012553792342682779104 3.4516205464073199671 z final 0.024264466979735208052 7.5117877065235907352 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088963339692278153858 25.399036757807735398 y final 0.012553792342682779104 3.4516205464073199671 z final 0.024264466979735208052 7.5117877065235907352 xy final 1.3787523455290752387e-11 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088963339692278153858 25.399036757807735398 y final 0.012553792342682779104 3.4516205464073199671 z final 0.024264466979735208052 7.5117877065235907352 xy final 1.3787523455290752387e-11 xz final 0.51938248603567804818 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088963339692278153858 25.399036757807735398 y final 0.012553792342682779104 3.4516205464073199671 z final 0.024264466979735208052 7.5117877065235907352 xy final 1.3787523455290752387e-11 xz final 0.51938248603567804818 yz final 4.5290377984169647487e-14 remap Changing box ... triclinic box = (0.08896334 0.012550662 0.024258416) to (25.399037 3.4507598 7.5099144) with tilt (1.3784085e-11 0.51925296 4.5279084e-14) triclinic box = (0.08896334 0.012553792 0.024258416) to (25.399037 3.4516205 7.5099144) with tilt (1.3784085e-11 0.51925296 4.5279084e-14) triclinic box = (0.08896334 0.012553792 0.024264467) to (25.399037 3.4516205 7.5117877) with tilt (1.3784085e-11 0.51925296 4.5279084e-14) triclinic box = (0.08896334 0.012553792 0.024264467) to (25.399037 3.4516205 7.5117877) with tilt (1.3787523e-11 0.51925296 4.5279084e-14) triclinic box = (0.08896334 0.012553792 0.024264467) to (25.399037 3.4516205 7.5117877) with tilt (1.3787523e-11 0.51938249 4.5279084e-14) triclinic box = (0.08896334 0.012553792 0.024264467) to (25.399037 3.4516205 7.5117877) with tilt (1.3787523e-11 0.51938249 4.5290378e-14) run 0 WARNING: No fixes with 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) = 0.18311362 estimated absolute RMS force accuracy = 1.6704297e-05 estimated relative force accuracy = 1.1600492e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 170 0.048783479 -13.529097 -8768.3501 -7606.8977 -8130.3685 -0.010315689 238.76233 -0.0075673681 -13.529097 -8768.3501 -7606.8977 -8130.3685 -0.010315689 238.76233 -0.0075673681 Loop time of 7.41e-07 on 1 procs for 0 steps with 72 atoms 269.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18102 ave 18102 max 18102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 177086 ave 177086 max 177086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177086 Ave neighs/atom = 2459.5278 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088985525063772497045 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088985525063772497045 25.405370682186244835 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088985525063772497045 25.405370682186244835 y final 0.012556922964214621216 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088985525063772497045 25.405370682186244835 y final 0.012556922964214621216 3.4524812996607887605 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088985525063772497045 25.405370682186244835 y final 0.012556922964214621216 3.4524812996607887605 z final 0.024270517969006963344 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088985525063772497045 25.405370682186244835 y final 0.012556922964214621216 3.4524812996607887605 z final 0.024270517969006963344 7.513660970290803931 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088985525063772497045 25.405370682186244835 y final 0.012556922964214621216 3.4524812996607887605 z final 0.024270517969006963344 7.513660970290803931 xy final 1.3790961740441698039e-11 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088985525063772497045 25.405370682186244835 y final 0.012556922964214621216 3.4524812996607887605 z final 0.024270517969006963344 7.513660970290803931 xy final 1.3790961740441698039e-11 xz final 0.51951200785264450843 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.088985525063772497045 25.405370682186244835 y final 0.012556922964214621216 3.4524812996607887605 z final 0.024270517969006963344 7.513660970290803931 xy final 1.3790961740441698039e-11 xz final 0.51951200785264450843 yz final 4.5301672342769197154e-14 remap Changing box ... triclinic box = (0.088985525 0.012553792 0.024264467) to (25.405371 3.4516205 7.5117877) with tilt (1.3787523e-11 0.51938249 4.5290378e-14) triclinic box = (0.088985525 0.012556923 0.024264467) to (25.405371 3.4524813 7.5117877) with tilt (1.3787523e-11 0.51938249 4.5290378e-14) triclinic box = (0.088985525 0.012556923 0.024270518) to (25.405371 3.4524813 7.513661) with tilt (1.3787523e-11 0.51938249 4.5290378e-14) triclinic box = (0.088985525 0.012556923 0.024270518) to (25.405371 3.4524813 7.513661) with tilt (1.3790962e-11 0.51938249 4.5290378e-14) triclinic box = (0.088985525 0.012556923 0.024270518) to (25.405371 3.4524813 7.513661) with tilt (1.3790962e-11 0.51951201 4.5290378e-14) triclinic box = (0.088985525 0.012556923 0.024270518) to (25.405371 3.4524813 7.513661) with tilt (1.3790962e-11 0.51951201 4.5301672e-14) run 0 WARNING: No fixes with 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) = 0.18311107 estimated absolute RMS force accuracy = 1.6702694e-05 estimated relative force accuracy = 1.1599379e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 170 0.053570338 -13.52906 -9779.4943 -8806.5188 -9199.6887 5.3788514e-05 204.70312 0.014478217 -13.52906 -9779.4943 -8806.5188 -9199.6887 5.3788514e-05 204.70312 0.014478217 Loop time of 1.132e-06 on 1 procs for 0 steps with 72 atoms 265.0% 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 | | 1.132e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18102 ave 18102 max 18102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176922 ave 176922 max 176922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176922 Ave neighs/atom = 2457.25 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089007710435266812476 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089007710435266812476 25.411704606564747166 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089007710435266812476 25.411704606564747166 y final 0.012560053585746459859 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089007710435266812476 25.411704606564747166 y final 0.012560053585746459859 3.4533420529142562216 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089007710435266812476 25.411704606564747166 y final 0.012560053585746459859 3.4533420529142562216 z final 0.024276568958278715166 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089007710435266812476 25.411704606564747166 y final 0.012560053585746459859 3.4533420529142562216 z final 0.024276568958278715166 7.5155342340580162386 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089007710435266812476 25.411704606564747166 y final 0.012560053585746459859 3.4533420529142562216 z final 0.024276568958278715166 7.5155342340580162386 xy final 1.3794400025592642075e-11 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089007710435266812476 25.411704606564747166 y final 0.012560053585746459859 3.4533420529142562216 z final 0.024276568958278715166 7.5155342340580162386 xy final 1.3794400025592642075e-11 xz final 0.51964152966961096869 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089007710435266812476 25.411704606564747166 y final 0.012560053585746459859 3.4533420529142562216 z final 0.024276568958278715166 7.5155342340580162386 xy final 1.3794400025592642075e-11 xz final 0.51964152966961096869 yz final 4.53129667013687342e-14 remap Changing box ... triclinic box = (0.08900771 0.012556923 0.024270518) to (25.411705 3.4524813 7.513661) with tilt (1.3790962e-11 0.51951201 4.5301672e-14) triclinic box = (0.08900771 0.012560054 0.024270518) to (25.411705 3.4533421 7.513661) with tilt (1.3790962e-11 0.51951201 4.5301672e-14) triclinic box = (0.08900771 0.012560054 0.024276569) to (25.411705 3.4533421 7.5155342) with tilt (1.3790962e-11 0.51951201 4.5301672e-14) triclinic box = (0.08900771 0.012560054 0.024276569) to (25.411705 3.4533421 7.5155342) with tilt (1.37944e-11 0.51951201 4.5301672e-14) triclinic box = (0.08900771 0.012560054 0.024276569) to (25.411705 3.4533421 7.5155342) with tilt (1.37944e-11 0.51964153 4.5301672e-14) triclinic box = (0.08900771 0.012560054 0.024276569) to (25.411705 3.4533421 7.5155342) with tilt (1.37944e-11 0.51964153 4.5312967e-14) run 0 WARNING: No fixes with 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) = 0.18310851 estimated absolute RMS force accuracy = 1.6701094e-05 estimated relative force accuracy = 1.1598268e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 170 0.058334652 -13.52902 -10789.554 -10005.884 -10266.845 -0.014828694 171.09931 -0.0095243608 -13.52902 -10789.554 -10005.884 -10266.845 -0.014828694 171.09931 -0.0095243608 Loop time of 8.72e-07 on 1 procs for 0 steps with 72 atoms 229.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.72e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18102 ave 18102 max 18102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176770 ave 176770 max 176770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176770 Ave neighs/atom = 2455.1389 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089029895806761155663 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089029895806761155663 25.418038530943253051 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089029895806761155663 25.418038530943253051 y final 0.012563184207278301971 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089029895806761155663 25.418038530943253051 y final 0.012563184207278301971 3.4542028061677245709 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089029895806761155663 25.418038530943253051 y final 0.012563184207278301971 3.4542028061677245709 z final 0.024282619947550473927 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089029895806761155663 25.418038530943253051 y final 0.012563184207278301971 3.4542028061677245709 z final 0.024282619947550473927 7.5174074978252294343 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089029895806761155663 25.418038530943253051 y final 0.012563184207278301971 3.4542028061677245709 z final 0.024282619947550473927 7.5174074978252294343 xy final 1.3797838310743587727e-11 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089029895806761155663 25.418038530943253051 y final 0.012563184207278301971 3.4542028061677245709 z final 0.024282619947550473927 7.5174074978252294343 xy final 1.3797838310743587727e-11 xz final 0.51977105148657753997 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089029895806761155663 25.418038530943253051 y final 0.012563184207278301971 3.4542028061677245709 z final 0.024282619947550473927 7.5174074978252294343 xy final 1.3797838310743587727e-11 xz final 0.51977105148657753997 yz final 4.5324261059968277556e-14 remap Changing box ... triclinic box = (0.089029896 0.012560054 0.024276569) to (25.418039 3.4533421 7.5155342) with tilt (1.37944e-11 0.51964153 4.5312967e-14) triclinic box = (0.089029896 0.012563184 0.024276569) to (25.418039 3.4542028 7.5155342) with tilt (1.37944e-11 0.51964153 4.5312967e-14) triclinic box = (0.089029896 0.012563184 0.02428262) to (25.418039 3.4542028 7.5174075) with tilt (1.37944e-11 0.51964153 4.5312967e-14) triclinic box = (0.089029896 0.012563184 0.02428262) to (25.418039 3.4542028 7.5174075) with tilt (1.3797838e-11 0.51964153 4.5312967e-14) triclinic box = (0.089029896 0.012563184 0.02428262) to (25.418039 3.4542028 7.5174075) with tilt (1.3797838e-11 0.51977105 4.5312967e-14) triclinic box = (0.089029896 0.012563184 0.02428262) to (25.418039 3.4542028 7.5174075) with tilt (1.3797838e-11 0.51977105 4.5324261e-14) run 0 WARNING: No fixes with 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) = 0.18310596 estimated absolute RMS force accuracy = 1.6699494e-05 estimated relative force accuracy = 1.1597157e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 170 0.063096604 -13.528974 -11794.123 -11197.839 -11330.058 0.0015315439 137.06855 0.011620393 -13.528974 -11794.123 -11197.839 -11330.058 0.0015315439 137.06855 0.011620393 Loop time of 1.172e-06 on 1 procs for 0 steps with 72 atoms 256.0% 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 | | 1.172e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18102 ave 18102 max 18102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176646 ave 176646 max 176646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176646 Ave neighs/atom = 2453.4167 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.08905208117825549885 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.08905208117825549885 25.424372455321762487 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.08905208117825549885 25.424372455321762487 y final 0.012566314828810144083 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.08905208117825549885 25.424372455321762487 y final 0.012566314828810144083 3.4550635594211929202 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.08905208117825549885 25.424372455321762487 y final 0.012566314828810144083 3.4550635594211929202 z final 0.024288670936822229218 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.08905208117825549885 25.424372455321762487 y final 0.012566314828810144083 3.4550635594211929202 z final 0.024288670936822229218 7.5192807615924426301 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.08905208117825549885 25.424372455321762487 y final 0.012566314828810144083 3.4550635594211929202 z final 0.024288670936822229218 7.5192807615924426301 xy final 1.3801276595894534995e-11 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.08905208117825549885 25.424372455321762487 y final 0.012566314828810144083 3.4550635594211929202 z final 0.024288670936822229218 7.5192807615924426301 xy final 1.3801276595894534995e-11 xz final 0.51990057330354411125 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.08905208117825549885 25.424372455321762487 y final 0.012566314828810144083 3.4550635594211929202 z final 0.024288670936822229218 7.5192807615924426301 xy final 1.3801276595894534995e-11 xz final 0.51990057330354411125 yz final 4.5335555418567827223e-14 remap Changing box ... triclinic box = (0.089052081 0.012563184 0.02428262) to (25.424372 3.4542028 7.5174075) with tilt (1.3797838e-11 0.51977105 4.5324261e-14) triclinic box = (0.089052081 0.012566315 0.02428262) to (25.424372 3.4550636 7.5174075) with tilt (1.3797838e-11 0.51977105 4.5324261e-14) triclinic box = (0.089052081 0.012566315 0.024288671) to (25.424372 3.4550636 7.5192808) with tilt (1.3797838e-11 0.51977105 4.5324261e-14) triclinic box = (0.089052081 0.012566315 0.024288671) to (25.424372 3.4550636 7.5192808) with tilt (1.3801277e-11 0.51977105 4.5324261e-14) triclinic box = (0.089052081 0.012566315 0.024288671) to (25.424372 3.4550636 7.5192808) with tilt (1.3801277e-11 0.51990057 4.5324261e-14) triclinic box = (0.089052081 0.012566315 0.024288671) to (25.424372 3.4550636 7.5192808) with tilt (1.3801277e-11 0.51990057 4.5335555e-14) run 0 WARNING: No fixes with 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) = 0.18310341 estimated absolute RMS force accuracy = 1.6697897e-05 estimated relative force accuracy = 1.1596047e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 170 0.067853424 -13.528926 -12795.856 -12387.975 -12389.717 -0.011922289 103.73741 0.0095041127 -13.528926 -12795.856 -12387.975 -12389.717 -0.011922289 103.73741 0.0095041127 Loop time of 6.71e-07 on 1 procs for 0 steps with 72 atoms 298.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18102 ave 18102 max 18102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176526 ave 176526 max 176526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176526 Ave neighs/atom = 2451.75 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089074266549749814281 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089074266549749814281 25.430706379700264819 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089074266549749814281 25.430706379700264819 y final 0.01256944545034198446 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089074266549749814281 25.430706379700264819 y final 0.01256944545034198446 3.4559243126746608255 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089074266549749814281 25.430706379700264819 y final 0.01256944545034198446 3.4559243126746608255 z final 0.02429472192609398104 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089074266549749814281 25.430706379700264819 y final 0.01256944545034198446 3.4559243126746608255 z final 0.02429472192609398104 7.5211540253596549377 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089074266549749814281 25.430706379700264819 y final 0.01256944545034198446 3.4559243126746608255 z final 0.02429472192609398104 7.5211540253596549377 xy final 1.3804714881045477415e-11 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089074266549749814281 25.430706379700264819 y final 0.01256944545034198446 3.4559243126746608255 z final 0.02429472192609398104 7.5211540253596549377 xy final 1.3804714881045477415e-11 xz final 0.52003009512051046048 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089074266549749814281 25.430706379700264819 y final 0.01256944545034198446 3.4559243126746608255 z final 0.02429472192609398104 7.5211540253596549377 xy final 1.3804714881045477415e-11 xz final 0.52003009512051046048 yz final 4.5346849777167364269e-14 remap Changing box ... triclinic box = (0.089074267 0.012566315 0.024288671) to (25.430706 3.4550636 7.5192808) with tilt (1.3801277e-11 0.51990057 4.5335555e-14) triclinic box = (0.089074267 0.012569445 0.024288671) to (25.430706 3.4559243 7.5192808) with tilt (1.3801277e-11 0.51990057 4.5335555e-14) triclinic box = (0.089074267 0.012569445 0.024294722) to (25.430706 3.4559243 7.521154) with tilt (1.3801277e-11 0.51990057 4.5335555e-14) triclinic box = (0.089074267 0.012569445 0.024294722) to (25.430706 3.4559243 7.521154) with tilt (1.3804715e-11 0.51990057 4.5335555e-14) triclinic box = (0.089074267 0.012569445 0.024294722) to (25.430706 3.4559243 7.521154) with tilt (1.3804715e-11 0.5200301 4.5335555e-14) triclinic box = (0.089074267 0.012569445 0.024294722) to (25.430706 3.4559243 7.521154) with tilt (1.3804715e-11 0.5200301 4.534685e-14) run 0 WARNING: No fixes with 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) = 0.18310086 estimated absolute RMS force accuracy = 1.66963e-05 estimated relative force accuracy = 1.1594939e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 170 0.07259483 -13.528868 -13793.942 -13572.374 -13445.912 -0.0016200367 69.908684 -0.019203299 -13.528868 -13793.942 -13572.374 -13445.912 -0.0016200367 69.908684 -0.019203299 Loop time of 8.31e-07 on 1 procs for 0 steps with 72 atoms 240.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.31e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18102 ave 18102 max 18102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176302 ave 176302 max 176302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176302 Ave neighs/atom = 2448.6389 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089096451921244157468 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089096451921244157468 25.437040304078770703 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089096451921244157468 25.437040304078770703 y final 0.012572576071873826573 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089096451921244157468 25.437040304078770703 y final 0.012572576071873826573 3.4567850659281291748 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089096451921244157468 25.437040304078770703 y final 0.012572576071873826573 3.4567850659281291748 z final 0.024300772915365736332 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089096451921244157468 25.437040304078770703 y final 0.012572576071873826573 3.4567850659281291748 z final 0.024300772915365736332 7.5230272891268681335 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089096451921244157468 25.437040304078770703 y final 0.012572576071873826573 3.4567850659281291748 z final 0.024300772915365736332 7.5230272891268681335 xy final 1.3808153166196424683e-11 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089096451921244157468 25.437040304078770703 y final 0.012572576071873826573 3.4567850659281291748 z final 0.024300772915365736332 7.5230272891268681335 xy final 1.3808153166196424683e-11 xz final 0.52015961693747703176 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089096451921244157468 25.437040304078770703 y final 0.012572576071873826573 3.4567850659281291748 z final 0.024300772915365736332 7.5230272891268681335 xy final 1.3808153166196424683e-11 xz final 0.52015961693747703176 yz final 4.5358144135766913936e-14 remap Changing box ... triclinic box = (0.089096452 0.012569445 0.024294722) to (25.43704 3.4559243 7.521154) with tilt (1.3804715e-11 0.5200301 4.534685e-14) triclinic box = (0.089096452 0.012572576 0.024294722) to (25.43704 3.4567851 7.521154) with tilt (1.3804715e-11 0.5200301 4.534685e-14) triclinic box = (0.089096452 0.012572576 0.024300773) to (25.43704 3.4567851 7.5230273) with tilt (1.3804715e-11 0.5200301 4.534685e-14) triclinic box = (0.089096452 0.012572576 0.024300773) to (25.43704 3.4567851 7.5230273) with tilt (1.3808153e-11 0.5200301 4.534685e-14) triclinic box = (0.089096452 0.012572576 0.024300773) to (25.43704 3.4567851 7.5230273) with tilt (1.3808153e-11 0.52015962 4.534685e-14) triclinic box = (0.089096452 0.012572576 0.024300773) to (25.43704 3.4567851 7.5230273) with tilt (1.3808153e-11 0.52015962 4.5358144e-14) run 0 WARNING: No fixes with 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) = 0.18309831 estimated absolute RMS force accuracy = 1.6694706e-05 estimated relative force accuracy = 1.1593831e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 170 0.077321598 -13.528807 -14789.071 -14753.416 -14500.071 -0.018268735 36.251599 -0.022514789 -13.528807 -14789.071 -14753.416 -14500.071 -0.018268735 36.251599 -0.022514789 Loop time of 1.031e-06 on 1 procs for 0 steps with 72 atoms 194.0% 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 | | 1.031e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18102 ave 18102 max 18102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176164 ave 176164 max 176164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176164 Ave neighs/atom = 2446.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089118637292738500655 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089118637292738500655 25.44337422845728014 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089118637292738500655 25.44337422845728014 y final 0.012575706693405668685 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089118637292738500655 25.44337422845728014 y final 0.012575706693405668685 3.4576458191815975241 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089118637292738500655 25.44337422845728014 y final 0.012575706693405668685 3.4576458191815975241 z final 0.024306823904637491623 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089118637292738500655 25.44337422845728014 y final 0.012575706693405668685 3.4576458191815975241 z final 0.024306823904637491623 7.5249005528940813292 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089118637292738500655 25.44337422845728014 y final 0.012575706693405668685 3.4576458191815975241 z final 0.024306823904637491623 7.5249005528940813292 xy final 1.3811591451347370335e-11 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089118637292738500655 25.44337422845728014 y final 0.012575706693405668685 3.4576458191815975241 z final 0.024306823904637491623 7.5249005528940813292 xy final 1.3811591451347370335e-11 xz final 0.52028913875444360304 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089118637292738500655 25.44337422845728014 y final 0.012575706693405668685 3.4576458191815975241 z final 0.024306823904637491623 7.5249005528940813292 xy final 1.3811591451347370335e-11 xz final 0.52028913875444360304 yz final 4.5369438494366457292e-14 remap Changing box ... triclinic box = (0.089118637 0.012572576 0.024300773) to (25.443374 3.4567851 7.5230273) with tilt (1.3808153e-11 0.52015962 4.5358144e-14) triclinic box = (0.089118637 0.012575707 0.024300773) to (25.443374 3.4576458 7.5230273) with tilt (1.3808153e-11 0.52015962 4.5358144e-14) triclinic box = (0.089118637 0.012575707 0.024306824) to (25.443374 3.4576458 7.5249006) with tilt (1.3808153e-11 0.52015962 4.5358144e-14) triclinic box = (0.089118637 0.012575707 0.024306824) to (25.443374 3.4576458 7.5249006) with tilt (1.3811591e-11 0.52015962 4.5358144e-14) triclinic box = (0.089118637 0.012575707 0.024306824) to (25.443374 3.4576458 7.5249006) with tilt (1.3811591e-11 0.52028914 4.5358144e-14) triclinic box = (0.089118637 0.012575707 0.024306824) to (25.443374 3.4576458 7.5249006) with tilt (1.3811591e-11 0.52028914 4.5369438e-14) run 0 WARNING: No fixes with 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) = 0.18309576 estimated absolute RMS force accuracy = 1.6693112e-05 estimated relative force accuracy = 1.1592725e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 170 0.082043822 -13.528745 -15781.021 -15932.124 -15549.057 -0.024713888 2.6293768 -0.020695454 -13.528745 -15781.021 -15932.124 -15549.057 -0.024713888 2.6293768 -0.020695454 Loop time of 1.202e-06 on 1 procs for 0 steps with 72 atoms 249.6% 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 | | 1.202e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18102 ave 18102 max 18102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176022 ave 176022 max 176022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176022 Ave neighs/atom = 2444.75 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089140822664232816086 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089140822664232816086 25.449708152835782471 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089140822664232816086 25.449708152835782471 y final 0.012578837314937507327 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089140822664232816086 25.449708152835782471 y final 0.012578837314937507327 3.4585065724350654293 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089140822664232816086 25.449708152835782471 y final 0.012578837314937507327 3.4585065724350654293 z final 0.024312874893909243446 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089140822664232816086 25.449708152835782471 y final 0.012578837314937507327 3.4585065724350654293 z final 0.024312874893909243446 7.5267738166612936368 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089140822664232816086 25.449708152835782471 y final 0.012578837314937507327 3.4585065724350654293 z final 0.024312874893909243446 7.5267738166612936368 xy final 1.3815029736498314371e-11 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089140822664232816086 25.449708152835782471 y final 0.012578837314937507327 3.4585065724350654293 z final 0.024312874893909243446 7.5267738166612936368 xy final 1.3815029736498314371e-11 xz final 0.5204186605714100633 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089140822664232816086 25.449708152835782471 y final 0.012578837314937507327 3.4585065724350654293 z final 0.024312874893909243446 7.5267738166612936368 xy final 1.3815029736498314371e-11 xz final 0.5204186605714100633 yz final 4.5380732852965994337e-14 remap Changing box ... triclinic box = (0.089140823 0.012575707 0.024306824) to (25.449708 3.4576458 7.5249006) with tilt (1.3811591e-11 0.52028914 4.5369438e-14) triclinic box = (0.089140823 0.012578837 0.024306824) to (25.449708 3.4585066 7.5249006) with tilt (1.3811591e-11 0.52028914 4.5369438e-14) triclinic box = (0.089140823 0.012578837 0.024312875) to (25.449708 3.4585066 7.5267738) with tilt (1.3811591e-11 0.52028914 4.5369438e-14) triclinic box = (0.089140823 0.012578837 0.024312875) to (25.449708 3.4585066 7.5267738) with tilt (1.381503e-11 0.52028914 4.5369438e-14) triclinic box = (0.089140823 0.012578837 0.024312875) to (25.449708 3.4585066 7.5267738) with tilt (1.381503e-11 0.52041866 4.5369438e-14) triclinic box = (0.089140823 0.012578837 0.024312875) to (25.449708 3.4585066 7.5267738) with tilt (1.381503e-11 0.52041866 4.5380733e-14) run 0 WARNING: No fixes with 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) = 0.18309321 estimated absolute RMS force accuracy = 1.669152e-05 estimated relative force accuracy = 1.1591619e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 170 0.086767343 -13.528678 -16769.806 -17106.717 -16595.095 0.0024606288 -32.05666 -0.017755661 -13.528678 -16769.806 -17106.717 -16595.095 0.0024606288 -32.05666 -0.017755661 Loop time of 1.413e-06 on 1 procs for 0 steps with 72 atoms 283.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.413e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18102 ave 18102 max 18102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175638 ave 175638 max 175638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175638 Ave neighs/atom = 2439.4167 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089163008035727159273 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089163008035727159273 25.456042077214288355 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089163008035727159273 25.456042077214288355 y final 0.012581967936469349439 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089163008035727159273 25.456042077214288355 y final 0.012581967936469349439 3.4593673256885337786 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089163008035727159273 25.456042077214288355 y final 0.012581967936469349439 3.4593673256885337786 z final 0.024318925883180998737 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089163008035727159273 25.456042077214288355 y final 0.012581967936469349439 3.4593673256885337786 z final 0.024318925883180998737 7.5286470804285068326 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089163008035727159273 25.456042077214288355 y final 0.012581967936469349439 3.4593673256885337786 z final 0.024318925883180998737 7.5286470804285068326 xy final 1.3818468021649260023e-11 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089163008035727159273 25.456042077214288355 y final 0.012581967936469349439 3.4593673256885337786 z final 0.024318925883180998737 7.5286470804285068326 xy final 1.3818468021649260023e-11 xz final 0.52054818238837663458 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089163008035727159273 25.456042077214288355 y final 0.012581967936469349439 3.4593673256885337786 z final 0.024318925883180998737 7.5286470804285068326 xy final 1.3818468021649260023e-11 xz final 0.52054818238837663458 yz final 4.5392027211565544005e-14 remap Changing box ... triclinic box = (0.089163008 0.012578837 0.024312875) to (25.456042 3.4585066 7.5267738) with tilt (1.381503e-11 0.52041866 4.5380733e-14) triclinic box = (0.089163008 0.012581968 0.024312875) to (25.456042 3.4593673 7.5267738) with tilt (1.381503e-11 0.52041866 4.5380733e-14) triclinic box = (0.089163008 0.012581968 0.024318926) to (25.456042 3.4593673 7.5286471) with tilt (1.381503e-11 0.52041866 4.5380733e-14) triclinic box = (0.089163008 0.012581968 0.024318926) to (25.456042 3.4593673 7.5286471) with tilt (1.3818468e-11 0.52041866 4.5380733e-14) triclinic box = (0.089163008 0.012581968 0.024318926) to (25.456042 3.4593673 7.5286471) with tilt (1.3818468e-11 0.52054818 4.5380733e-14) triclinic box = (0.089163008 0.012581968 0.024318926) to (25.456042 3.4593673 7.5286471) with tilt (1.3818468e-11 0.52054818 4.5392027e-14) run 0 WARNING: No fixes with 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) = 0.18309066 estimated absolute RMS force accuracy = 1.668993e-05 estimated relative force accuracy = 1.1590515e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 170 0.091463051 -13.528597 -17755.031 -18276 -17638.04 -0.006738219 -65.516384 0.008243391 -13.528597 -17755.031 -18276 -17638.04 -0.006738219 -65.516384 0.008243391 Loop time of 8.02e-07 on 1 procs for 0 steps with 72 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18102 ave 18102 max 18102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175478 ave 175478 max 175478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175478 Ave neighs/atom = 2437.1944 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089185193407221488582 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089185193407221488582 25.462376001592790686 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089185193407221488582 25.462376001592790686 y final 0.012585098558001188082 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089185193407221488582 25.462376001592790686 y final 0.012585098558001188082 3.4602280789420016838 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089185193407221488582 25.462376001592790686 y final 0.012585098558001188082 3.4602280789420016838 z final 0.024324976872452750559 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089185193407221488582 25.462376001592790686 y final 0.012585098558001188082 3.4602280789420016838 z final 0.024324976872452750559 7.5305203441957191401 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089185193407221488582 25.462376001592790686 y final 0.012585098558001188082 3.4602280789420016838 z final 0.024324976872452750559 7.5305203441957191401 xy final 1.3821906306800204059e-11 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089185193407221488582 25.462376001592790686 y final 0.012585098558001188082 3.4602280789420016838 z final 0.024324976872452750559 7.5305203441957191401 xy final 1.3821906306800204059e-11 xz final 0.52067770420534298381 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.089185193407221488582 25.462376001592790686 y final 0.012585098558001188082 3.4602280789420016838 z final 0.024324976872452750559 7.5305203441957191401 xy final 1.3821906306800204059e-11 xz final 0.52067770420534298381 yz final 4.540332157016508105e-14 remap Changing box ... triclinic box = (0.089185193 0.012581968 0.024318926) to (25.462376 3.4593673 7.5286471) with tilt (1.3818468e-11 0.52054818 4.5392027e-14) triclinic box = (0.089185193 0.012585099 0.024318926) to (25.462376 3.4602281 7.5286471) with tilt (1.3818468e-11 0.52054818 4.5392027e-14) triclinic box = (0.089185193 0.012585099 0.024324977) to (25.462376 3.4602281 7.5305203) with tilt (1.3818468e-11 0.52054818 4.5392027e-14) triclinic box = (0.089185193 0.012585099 0.024324977) to (25.462376 3.4602281 7.5305203) with tilt (1.3821906e-11 0.52054818 4.5392027e-14) triclinic box = (0.089185193 0.012585099 0.024324977) to (25.462376 3.4602281 7.5305203) with tilt (1.3821906e-11 0.5206777 4.5392027e-14) triclinic box = (0.089185193 0.012585099 0.024324977) to (25.462376 3.4602281 7.5305203) with tilt (1.3821906e-11 0.5206777 4.5403322e-14) run 0 WARNING: No fixes with 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) = 0.18308811 estimated absolute RMS force accuracy = 1.6688341e-05 estimated relative force accuracy = 1.1589411e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 170 0.096145619 -13.528524 -18738.078 -19442.388 -18679.279 0.016163354 -99.002389 0.021366113 -13.528524 -18738.078 -19442.388 -18679.279 0.016163354 -99.002389 0.021366113 Loop time of 1.322e-06 on 1 procs for 0 steps with 72 atoms 151.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.322e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18035 ave 18035 max 18035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175290 ave 175290 max 175290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175290 Ave neighs/atom = 2434.5833 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 418.36656858043454577 found at scale 1.0007500000000000284 at step number 3 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 0.08880804209181782094 $(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 0.08880804209181782094 25.354699287158197762 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 0.08880804209181782094 25.354699287158197762 y final 0.012531877991959891258 $(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 0.08880804209181782094 25.354699287158197762 y final 0.012531877991959891258 3.4455952736330432984 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 0.08880804209181782094 25.354699287158197762 y final 0.012531877991959891258 3.4455952736330432984 z final 0.02422211005483292795 $(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 0.08880804209181782094 25.354699287158197762 y final 0.012531877991959891258 3.4455952736330432984 z final 0.02422211005483292795 7.4986748601531010294 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 0.08880804209181782094 25.354699287158197762 y final 0.012531877991959891258 3.4455952736330432984 z final 0.02422211005483292795 7.4986748601531010294 xy final 1.3763455459234136055e-11 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0.08880804209181782094 25.354699287158197762 y final 0.012531877991959891258 3.4455952736330432984 z final 0.02422211005483292795 7.4986748601531010294 xy final 1.3763455459234136055e-11 xz final 0.51847583331691249331 yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0.08880804209181782094 25.354699287158197762 y final 0.012531877991959891258 3.4455952736330432984 z final 0.02422211005483292795 7.4986748601531010294 xy final 1.3763455459234136055e-11 xz final 0.51847583331691249331 yz final 4.5211317473972843993e-14 remap Changing box ... triclinic box = (0.088808042 0.012585099 0.024324977) to (25.354699 3.4602281 7.5305203) with tilt (1.3821906e-11 0.5206777 4.5403322e-14) triclinic box = (0.088808042 0.012531878 0.024324977) to (25.354699 3.4455953 7.5305203) with tilt (1.3821906e-11 0.5206777 4.5403322e-14) triclinic box = (0.088808042 0.012531878 0.02422211) to (25.354699 3.4455953 7.4986749) with tilt (1.3821906e-11 0.5206777 4.5403322e-14) triclinic box = (0.088808042 0.012531878 0.02422211) to (25.354699 3.4455953 7.4986749) with tilt (1.3763455e-11 0.5206777 4.5403322e-14) triclinic box = (0.088808042 0.012531878 0.02422211) to (25.354699 3.4455953 7.4986749) with tilt (1.3763455e-11 0.51847583 4.5403322e-14) triclinic box = (0.088808042 0.012531878 0.02422211) to (25.354699 3.4455953 7.4986749) with tilt (1.3763455e-11 0.51847583 4.5211317e-14) # 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) = 0.18313151 estimated absolute RMS force accuracy = 1.6715554e-05 estimated relative force accuracy = 1.160831e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 35.43 | 35.43 | 35.43 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 170 0 -13.529224 -1600.7057 894.74579 -549.1398 -0.020811369 479.88534 -0.020963 -13.529224 -1600.7057 894.74579 -549.1398 -0.020811369 479.88534 -0.020963 176 0 -13.52923 -603.91173 494.18619 -110.99194 11.425445 -1.8924987 0.29368964 -13.52923 -603.91173 494.18619 -110.99194 11.425445 -1.8924987 0.29368964 Loop time of 0.086472 on 1 procs for 6 steps with 72 atoms 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5292238951848 -13.5292299487263 -13.5292299487263 Force two-norm initial, final = 1.0177409 0.32170884 Force max component initial, final = 0.65800731 0.24465957 Final line search alpha, max atom move = 6.3864249e-06 1.5625e-06 Iterations, force evaluations = 6 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081113 | 0.081113 | 0.081113 | 0.0 | 93.80 Bond | 2.9904e-05 | 2.9904e-05 | 2.9904e-05 | 0.0 | 0.03 Kspace | 0.00039958 | 0.00039958 | 0.00039958 | 0.0 | 0.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022853 | 0.0022853 | 0.0022853 | 0.0 | 2.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0046e-05 | 2.0046e-05 | 2.0046e-05 | 0.0 | 0.02 Other | | 0.002625 | | | 3.04 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18382 ave 18382 max 18382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 178124 ave 178124 max 178124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178124 Ave neighs/atom = 2473.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.010000000000000000208 10000 700000 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1831326 estimated absolute RMS force accuracy = 1.6716242e-05 estimated relative force accuracy = 1.1608788e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 176 0.014398471 -13.52923 -604.50405 494.18718 -124.63522 11.425392 -0.72756282 0.29399938 -13.52923 -604.50405 494.18718 -124.63522 11.425392 -0.72756282 0.29399938 226 0.0016999207 -13.529237 -373.29797 1115.8475 105.77974 7.5112499 -114.56079 -1.8925337 -13.529237 -373.29797 1115.8475 105.77974 7.5112499 -114.56079 -1.8925337 Loop time of 0.366197 on 1 procs for 50 steps with 72 atoms 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.5292299481113 -13.5292364024698 -13.5292366199532 Force two-norm initial, final = 0.064973793 0.0099845255 Force max component initial, final = 0.014398471 0.0016999207 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 50 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35285 | 0.35285 | 0.35285 | 0.0 | 96.35 Bond | 5.6909e-05 | 5.6909e-05 | 5.6909e-05 | 0.0 | 0.02 Kspace | 0.0012741 | 0.0012741 | 0.0012741 | 0.0 | 0.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011194 | 0.011194 | 0.011194 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008231 | | | 0.22 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18382 ave 18382 max 18382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 178028 ave 178028 max 178028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178028 Ave neighs/atom = 2472.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 3 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string 0.095105252820608290887 variable xhi_orig string $(xhi) variable xhi_orig string 25.348402076429405128 variable ylo_orig string $(ylo) variable ylo_orig string 0.011969775755388946045 variable yhi_orig string $(yhi) variable yhi_orig string 3.4461573758696144587 variable zlo_orig string $(zlo) variable zlo_orig string 0.024783370643508783465 variable zhi_orig string $(zhi) variable zhi_orig string 7.4981135995644248027 variable xy_orig string $(xy) variable xy_orig string -4.2705763856377244392e-05 variable xz_orig string $(xz) variable xz_orig string 0.52301331184496713256 variable yz_orig string $(yz) variable yz_orig string -1.3453154381259367268e-08 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 0.094629726556505255886 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094629726556505255886 25.221660066047256521 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094629726556505255886 25.221660066047256521 y final 0.011909926876612001237 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094629726556505255886 25.221660066047256521 y final 0.011909926876612001237 3.4289265889902664775 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094629726556505255886 25.221660066047256521 y final 0.011909926876612001237 3.4289265889902664775 z final 0.024659453790291240016 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094629726556505255886 25.221660066047256521 y final 0.011909926876612001237 3.4289265889902664775 z final 0.024659453790291240016 7.4606230315666026698 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094629726556505255886 25.221660066047256521 y final 0.011909926876612001237 3.4289265889902664775 z final 0.024659453790291240016 7.4606230315666026698 xy final -4.2492235037095355866e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094629726556505255886 25.221660066047256521 y final 0.011909926876612001237 3.4289265889902664775 z final 0.024659453790291240016 7.4606230315666026698 xy final -4.2492235037095355866e-05 xz final 0.52039824528574230023 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094629726556505255886 25.221660066047256521 y final 0.011909926876612001237 3.4289265889902664775 z final 0.024659453790291240016 7.4606230315666026698 xy final -4.2492235037095355866e-05 xz final 0.52039824528574230023 yz final -1.3385888609353070928e-08 remap Changing box ... triclinic box = (0.094629727 0.011969776 0.024783371) to (25.22166 3.4461574 7.4981136) with tilt (-4.2705764e-05 0.52301331 -1.3453154e-08) triclinic box = (0.094629727 0.011909927 0.024783371) to (25.22166 3.4289266 7.4981136) with tilt (-4.2705764e-05 0.52301331 -1.3453154e-08) triclinic box = (0.094629727 0.011909927 0.024659454) to (25.22166 3.4289266 7.460623) with tilt (-4.2705764e-05 0.52301331 -1.3453154e-08) triclinic box = (0.094629727 0.011909927 0.024659454) to (25.22166 3.4289266 7.460623) with tilt (-4.2492235e-05 0.52301331 -1.3453154e-08) triclinic box = (0.094629727 0.011909927 0.024659454) to (25.22166 3.4289266 7.460623) with tilt (-4.2492235e-05 0.52039825 -1.3453154e-08) triclinic box = (0.094629727 0.011909927 0.024659454) to (25.22166 3.4289266 7.460623) with tilt (-4.2492235e-05 0.52039825 -1.3385889e-08) run 0 WARNING: No fixes with 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) = 0.18318392 estimated absolute RMS force accuracy = 1.6748843e-05 estimated relative force accuracy = 1.1631428e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 226 0.098954032 -13.528257 21058.799 26472.525 22758.232 7.4211452 531.58491 -1.8662898 -13.528257 21058.799 26472.525 22758.232 7.4211452 531.58491 -1.8662898 Loop time of 9.21e-07 on 1 procs for 0 steps with 72 atoms 217.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.21e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18450 ave 18450 max 18450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181142 ave 181142 max 181142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181142 Ave neighs/atom = 2515.8611 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 23429.85182053796234 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 0.094653502869710401391 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094653502869710401391 25.227997166566364484 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094653502869710401391 25.227997166566364484 y final 0.011912919320550848998 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094653502869710401391 25.227997166566364484 y final 0.011912919320550848998 3.4297881283342337433 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094653502869710401391 25.227997166566364484 y final 0.011912919320550848998 3.4297881283342337433 z final 0.024665649632952115627 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094653502869710401391 25.227997166566364484 y final 0.011912919320550848998 3.4297881283342337433 z final 0.024665649632952115627 7.4624975599664935544 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094653502869710401391 25.227997166566364484 y final 0.011912919320550848998 3.4297881283342337433 z final 0.024665649632952115627 7.4624975599664935544 xy final -4.2502911478059451987e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094653502869710401391 25.227997166566364484 y final 0.011912919320550848998 3.4297881283342337433 z final 0.024665649632952115627 7.4624975599664935544 xy final -4.2502911478059451987e-05 xz final 0.52052899861370349743 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094653502869710401391 25.227997166566364484 y final 0.011912919320550848998 3.4297881283342337433 z final 0.024665649632952115627 7.4624975599664935544 xy final -4.2502911478059451987e-05 xz final 0.52052899861370349743 yz final -1.3389251897948384504e-08 remap Changing box ... triclinic box = (0.094653503 0.011909927 0.024659454) to (25.227997 3.4289266 7.460623) with tilt (-4.2492235e-05 0.52039825 -1.3385889e-08) triclinic box = (0.094653503 0.011912919 0.024659454) to (25.227997 3.4297881 7.460623) with tilt (-4.2492235e-05 0.52039825 -1.3385889e-08) triclinic box = (0.094653503 0.011912919 0.02466565) to (25.227997 3.4297881 7.4624976) with tilt (-4.2492235e-05 0.52039825 -1.3385889e-08) triclinic box = (0.094653503 0.011912919 0.02466565) to (25.227997 3.4297881 7.4624976) with tilt (-4.2502911e-05 0.52039825 -1.3385889e-08) triclinic box = (0.094653503 0.011912919 0.02466565) to (25.227997 3.4297881 7.4624976) with tilt (-4.2502911e-05 0.520529 -1.3385889e-08) triclinic box = (0.094653503 0.011912919 0.02466565) to (25.227997 3.4297881 7.4624976) with tilt (-4.2502911e-05 0.520529 -1.3389252e-08) run 0 WARNING: No fixes with 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) = 0.18318135 estimated absolute RMS force accuracy = 1.6747199e-05 estimated relative force accuracy = 1.1630286e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 226 0.093858455 -13.528352 19955.844 25167.066 21592.834 7.4086112 498.761 -1.9347971 -13.528352 19955.844 25167.066 21592.834 7.4086112 498.761 -1.9347971 Loop time of 8.01e-07 on 1 procs for 0 steps with 72 atoms 249.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.01e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18450 ave 18450 max 18450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180994 ave 180994 max 180994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180994 Ave neighs/atom = 2513.8056 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 22238.580991884256946 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 0.094677279182915560773 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094677279182915560773 25.234334267085472447 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094677279182915560773 25.234334267085472447 y final 0.011915911764489696759 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094677279182915560773 25.234334267085472447 y final 0.011915911764489696759 3.4306496676782014532 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094677279182915560773 25.234334267085472447 y final 0.011915911764489696759 3.4306496676782014532 z final 0.024671845475612994708 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094677279182915560773 25.234334267085472447 y final 0.011915911764489696759 3.4306496676782014532 z final 0.024671845475612994708 7.4643720883663853272 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094677279182915560773 25.234334267085472447 y final 0.011915911764489696759 3.4306496676782014532 z final 0.024671845475612994708 7.4643720883663853272 xy final -4.2513587919023548107e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094677279182915560773 25.234334267085472447 y final 0.011915911764489696759 3.4306496676782014532 z final 0.024671845475612994708 7.4643720883663853272 xy final -4.2513587919023548107e-05 xz final 0.52065975194166480566 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094677279182915560773 25.234334267085472447 y final 0.011915911764489696759 3.4306496676782014532 z final 0.024671845475612994708 7.4643720883663853272 xy final -4.2513587919023548107e-05 xz final 0.52065975194166480566 yz final -1.3392615186543701389e-08 remap Changing box ... triclinic box = (0.094677279 0.011912919 0.02466565) to (25.234334 3.4297881 7.4624976) with tilt (-4.2502911e-05 0.520529 -1.3389252e-08) triclinic box = (0.094677279 0.011915912 0.02466565) to (25.234334 3.4306497 7.4624976) with tilt (-4.2502911e-05 0.520529 -1.3389252e-08) triclinic box = (0.094677279 0.011915912 0.024671845) to (25.234334 3.4306497 7.4643721) with tilt (-4.2502911e-05 0.520529 -1.3389252e-08) triclinic box = (0.094677279 0.011915912 0.024671845) to (25.234334 3.4306497 7.4643721) with tilt (-4.2513588e-05 0.520529 -1.3389252e-08) triclinic box = (0.094677279 0.011915912 0.024671845) to (25.234334 3.4306497 7.4643721) with tilt (-4.2513588e-05 0.52065975 -1.3389252e-08) triclinic box = (0.094677279 0.011915912 0.024671845) to (25.234334 3.4306497 7.4643721) with tilt (-4.2513588e-05 0.52065975 -1.3392615e-08) run 0 WARNING: No fixes with 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) = 0.18317878 estimated absolute RMS force accuracy = 1.6745556e-05 estimated relative force accuracy = 1.1629145e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 226 0.088773532 -13.528435 18856.88 23866.86 20431.33 7.4696311 465.25887 -1.902336 -13.528435 18856.88 23866.86 20431.33 7.4696311 465.25887 -1.902336 Loop time of 9.12e-07 on 1 procs for 0 steps with 72 atoms 219.3% 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 | | 9.12e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18450 ave 18450 max 18450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180842 ave 180842 max 180842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180842 Ave neighs/atom = 2511.6944 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 21051.689758157648612 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 0.094701055496120706279 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094701055496120706279 25.240671367604580411 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094701055496120706279 25.240671367604580411 y final 0.011918904208428542785 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094701055496120706279 25.240671367604580411 y final 0.011918904208428542785 3.431511207022168719 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094701055496120706279 25.240671367604580411 y final 0.011918904208428542785 3.431511207022168719 z final 0.024678041318273870319 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094701055496120706279 25.240671367604580411 y final 0.011918904208428542785 3.431511207022168719 z final 0.024678041318273870319 7.4662466167662762118 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094701055496120706279 25.240671367604580411 y final 0.011918904208428542785 3.431511207022168719 z final 0.024678041318273870319 7.4662466167662762118 xy final -4.2524264359987644227e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094701055496120706279 25.240671367604580411 y final 0.011918904208428542785 3.431511207022168719 z final 0.024678041318273870319 7.4662466167662762118 xy final -4.2524264359987644227e-05 xz final 0.52079050526962600287 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094701055496120706279 25.240671367604580411 y final 0.011918904208428542785 3.431511207022168719 z final 0.024678041318273870319 7.4662466167662762118 xy final -4.2524264359987644227e-05 xz final 0.52079050526962600287 yz final -1.3395978475139014965e-08 remap Changing box ... triclinic box = (0.094701055 0.011915912 0.024671845) to (25.240671 3.4306497 7.4643721) with tilt (-4.2513588e-05 0.52065975 -1.3392615e-08) triclinic box = (0.094701055 0.011918904 0.024671845) to (25.240671 3.4315112 7.4643721) with tilt (-4.2513588e-05 0.52065975 -1.3392615e-08) triclinic box = (0.094701055 0.011918904 0.024678041) to (25.240671 3.4315112 7.4662466) with tilt (-4.2513588e-05 0.52065975 -1.3392615e-08) triclinic box = (0.094701055 0.011918904 0.024678041) to (25.240671 3.4315112 7.4662466) with tilt (-4.2524264e-05 0.52065975 -1.3392615e-08) triclinic box = (0.094701055 0.011918904 0.024678041) to (25.240671 3.4315112 7.4662466) with tilt (-4.2524264e-05 0.52079051 -1.3392615e-08) triclinic box = (0.094701055 0.011918904 0.024678041) to (25.240671 3.4315112 7.4662466) with tilt (-4.2524264e-05 0.52079051 -1.3395978e-08) run 0 WARNING: No fixes with 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) = 0.18317621 estimated absolute RMS force accuracy = 1.6743915e-05 estimated relative force accuracy = 1.1628005e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 226 0.083715365 -13.528518 17759.665 22570.204 19272.129 7.4744633 433.08077 -1.9436442 -13.528518 17759.665 22570.204 19272.129 7.4744633 433.08077 -1.9436442 Loop time of 1.022e-06 on 1 procs for 0 steps with 72 atoms 293.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.022e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18450 ave 18450 max 18450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180650 ave 180650 max 180650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180650 Ave neighs/atom = 2509.0278 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 19867.332617537442275 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 0.094724831809325851784 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094724831809325851784 25.247008468123688374 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094724831809325851784 25.247008468123688374 y final 0.011921896652367390546 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094724831809325851784 25.247008468123688374 y final 0.011921896652367390546 3.4323727463661359849 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094724831809325851784 25.247008468123688374 y final 0.011921896652367390546 3.4323727463661359849 z final 0.0246842371609347494 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094724831809325851784 25.247008468123688374 y final 0.011921896652367390546 3.4323727463661359849 z final 0.0246842371609347494 7.4681211451661670964 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094724831809325851784 25.247008468123688374 y final 0.011921896652367390546 3.4323727463661359849 z final 0.0246842371609347494 7.4681211451661670964 xy final -4.2534940800951733571e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094724831809325851784 25.247008468123688374 y final 0.011921896652367390546 3.4323727463661359849 z final 0.0246842371609347494 7.4681211451661670964 xy final -4.2534940800951733571e-05 xz final 0.5209212585975873111 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094724831809325851784 25.247008468123688374 y final 0.011921896652367390546 3.4323727463661359849 z final 0.0246842371609347494 7.4681211451661670964 xy final -4.2534940800951733571e-05 xz final 0.5209212585975873111 yz final -1.3399341763734330196e-08 remap Changing box ... triclinic box = (0.094724832 0.011918904 0.024678041) to (25.247008 3.4315112 7.4662466) with tilt (-4.2524264e-05 0.52079051 -1.3395978e-08) triclinic box = (0.094724832 0.011921897 0.024678041) to (25.247008 3.4323727 7.4662466) with tilt (-4.2524264e-05 0.52079051 -1.3395978e-08) triclinic box = (0.094724832 0.011921897 0.024684237) to (25.247008 3.4323727 7.4681211) with tilt (-4.2524264e-05 0.52079051 -1.3395978e-08) triclinic box = (0.094724832 0.011921897 0.024684237) to (25.247008 3.4323727 7.4681211) with tilt (-4.2534941e-05 0.52079051 -1.3395978e-08) triclinic box = (0.094724832 0.011921897 0.024684237) to (25.247008 3.4323727 7.4681211) with tilt (-4.2534941e-05 0.52092126 -1.3395978e-08) triclinic box = (0.094724832 0.011921897 0.024684237) to (25.247008 3.4323727 7.4681211) with tilt (-4.2534941e-05 0.52092126 -1.3399342e-08) run 0 WARNING: No fixes with 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) = 0.18317364 estimated absolute RMS force accuracy = 1.6742275e-05 estimated relative force accuracy = 1.1626866e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 226 0.078650895 -13.528612 16665.304 21275.494 18114.212 7.4286109 400.92533 -1.8942768 -13.528612 16665.304 21275.494 18114.212 7.4286109 400.92533 -1.8942768 Loop time of 6.81e-07 on 1 procs for 0 steps with 72 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18450 ave 18450 max 18450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180460 ave 180460 max 180460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180460 Ave neighs/atom = 2506.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 18685.003194220196747 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 0.094748608122531011166 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094748608122531011166 25.253345568642792784 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094748608122531011166 25.253345568642792784 y final 0.011924889096306236572 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094748608122531011166 25.253345568642792784 y final 0.011924889096306236572 3.4332342857101032507 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094748608122531011166 25.253345568642792784 y final 0.011924889096306236572 3.4332342857101032507 z final 0.024690433003595625011 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094748608122531011166 25.253345568642792784 y final 0.011924889096306236572 3.4332342857101032507 z final 0.024690433003595625011 7.469995673566057981 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094748608122531011166 25.253345568642792784 y final 0.011924889096306236572 3.4332342857101032507 z final 0.024690433003595625011 7.469995673566057981 xy final -4.2545617241915829692e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094748608122531011166 25.253345568642792784 y final 0.011924889096306236572 3.4332342857101032507 z final 0.024690433003595625011 7.469995673566057981 xy final -4.2545617241915829692e-05 xz final 0.52105201192554850831 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094748608122531011166 25.253345568642792784 y final 0.011924889096306236572 3.4332342857101032507 z final 0.024690433003595625011 7.469995673566057981 xy final -4.2545617241915829692e-05 xz final 0.52105201192554850831 yz final -1.3402705052329643772e-08 remap Changing box ... triclinic box = (0.094748608 0.011921897 0.024684237) to (25.253346 3.4323727 7.4681211) with tilt (-4.2534941e-05 0.52092126 -1.3399342e-08) triclinic box = (0.094748608 0.011924889 0.024684237) to (25.253346 3.4332343 7.4681211) with tilt (-4.2534941e-05 0.52092126 -1.3399342e-08) triclinic box = (0.094748608 0.011924889 0.024690433) to (25.253346 3.4332343 7.4699957) with tilt (-4.2534941e-05 0.52092126 -1.3399342e-08) triclinic box = (0.094748608 0.011924889 0.024690433) to (25.253346 3.4332343 7.4699957) with tilt (-4.2545617e-05 0.52092126 -1.3399342e-08) triclinic box = (0.094748608 0.011924889 0.024690433) to (25.253346 3.4332343 7.4699957) with tilt (-4.2545617e-05 0.52105201 -1.3399342e-08) triclinic box = (0.094748608 0.011924889 0.024690433) to (25.253346 3.4332343 7.4699957) with tilt (-4.2545617e-05 0.52105201 -1.3402705e-08) run 0 WARNING: No fixes with 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) = 0.18317107 estimated absolute RMS force accuracy = 1.6740637e-05 estimated relative force accuracy = 1.1625729e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 226 0.073595897 -13.528681 15576.068 19987.072 16964.379 7.431957 368.00194 -1.9183867 -13.528681 15576.068 19987.072 16964.379 7.431957 368.00194 -1.9183867 Loop time of 8.01e-07 on 1 procs for 0 steps with 72 atoms 249.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.01e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18450 ave 18450 max 18450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180278 ave 180278 max 180278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180278 Ave neighs/atom = 2503.8611 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 17509.172955366058886 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 0.094772384435736170549 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094772384435736170549 25.2596826691619043 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094772384435736170549 25.2596826691619043 y final 0.011927881540245086067 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094772384435736170549 25.2596826691619043 y final 0.011927881540245086067 3.4340958250540709606 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094772384435736170549 25.2596826691619043 y final 0.011927881540245086067 3.4340958250540709606 z final 0.024696628846256504092 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094772384435736170549 25.2596826691619043 y final 0.011927881540245086067 3.4340958250540709606 z final 0.024696628846256504092 7.4718702019659497537 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094772384435736170549 25.2596826691619043 y final 0.011927881540245086067 3.4340958250540709606 z final 0.024696628846256504092 7.4718702019659497537 xy final -4.2556293682879925812e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094772384435736170549 25.2596826691619043 y final 0.011927881540245086067 3.4340958250540709606 z final 0.024696628846256504092 7.4718702019659497537 xy final -4.2556293682879925812e-05 xz final 0.52118276525350981654 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094772384435736170549 25.2596826691619043 y final 0.011927881540245086067 3.4340958250540709606 z final 0.024696628846256504092 7.4718702019659497537 xy final -4.2556293682879925812e-05 xz final 0.52118276525350981654 yz final -1.3406068340924960657e-08 remap Changing box ... triclinic box = (0.094772384 0.011924889 0.024690433) to (25.259683 3.4332343 7.4699957) with tilt (-4.2545617e-05 0.52105201 -1.3402705e-08) triclinic box = (0.094772384 0.011927882 0.024690433) to (25.259683 3.4340958 7.4699957) with tilt (-4.2545617e-05 0.52105201 -1.3402705e-08) triclinic box = (0.094772384 0.011927882 0.024696629) to (25.259683 3.4340958 7.4718702) with tilt (-4.2545617e-05 0.52105201 -1.3402705e-08) triclinic box = (0.094772384 0.011927882 0.024696629) to (25.259683 3.4340958 7.4718702) with tilt (-4.2556294e-05 0.52105201 -1.3402705e-08) triclinic box = (0.094772384 0.011927882 0.024696629) to (25.259683 3.4340958 7.4718702) with tilt (-4.2556294e-05 0.52118277 -1.3402705e-08) triclinic box = (0.094772384 0.011927882 0.024696629) to (25.259683 3.4340958 7.4718702) with tilt (-4.2556294e-05 0.52118277 -1.3406068e-08) run 0 WARNING: No fixes with 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) = 0.1831685 estimated absolute RMS force accuracy = 1.6739e-05 estimated relative force accuracy = 1.1624592e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 226 0.068565632 -13.528745 14489.93 18702.405 15816.157 7.4516159 335.37904 -1.9307937 -13.528745 14489.93 18702.405 15816.157 7.4516159 335.37904 -1.9307937 Loop time of 1.222e-06 on 1 procs for 0 steps with 72 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.222e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18450 ave 18450 max 18450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180104 ave 180104 max 180104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180104 Ave neighs/atom = 2501.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 16336.163888095397851 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 0.094796160748941316054 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094796160748941316054 25.266019769681008711 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094796160748941316054 25.266019769681008711 y final 0.011930873984183932093 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094796160748941316054 25.266019769681008711 y final 0.011930873984183932093 3.4349573643980382265 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094796160748941316054 25.266019769681008711 y final 0.011930873984183932093 3.4349573643980382265 z final 0.024702824688917379703 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094796160748941316054 25.266019769681008711 y final 0.011930873984183932093 3.4349573643980382265 z final 0.024702824688917379703 7.4737447303658406383 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094796160748941316054 25.266019769681008711 y final 0.011930873984183932093 3.4349573643980382265 z final 0.024702824688917379703 7.4737447303658406383 xy final -4.2566970123844021933e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094796160748941316054 25.266019769681008711 y final 0.011930873984183932093 3.4349573643980382265 z final 0.024702824688917379703 7.4737447303658406383 xy final -4.2566970123844021933e-05 xz final 0.52131351858147101375 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094796160748941316054 25.266019769681008711 y final 0.011930873984183932093 3.4349573643980382265 z final 0.024702824688917379703 7.4737447303658406383 xy final -4.2566970123844021933e-05 xz final 0.52131351858147101375 yz final -1.3409431629520274233e-08 remap Changing box ... triclinic box = (0.094796161 0.011927882 0.024696629) to (25.26602 3.4340958 7.4718702) with tilt (-4.2556294e-05 0.52118277 -1.3406068e-08) triclinic box = (0.094796161 0.011930874 0.024696629) to (25.26602 3.4349574 7.4718702) with tilt (-4.2556294e-05 0.52118277 -1.3406068e-08) triclinic box = (0.094796161 0.011930874 0.024702825) to (25.26602 3.4349574 7.4737447) with tilt (-4.2556294e-05 0.52118277 -1.3406068e-08) triclinic box = (0.094796161 0.011930874 0.024702825) to (25.26602 3.4349574 7.4737447) with tilt (-4.256697e-05 0.52118277 -1.3406068e-08) triclinic box = (0.094796161 0.011930874 0.024702825) to (25.26602 3.4349574 7.4737447) with tilt (-4.256697e-05 0.52131352 -1.3406068e-08) triclinic box = (0.094796161 0.011930874 0.024702825) to (25.26602 3.4349574 7.4737447) with tilt (-4.256697e-05 0.52131352 -1.3409432e-08) run 0 WARNING: No fixes with 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) = 0.18316593 estimated absolute RMS force accuracy = 1.6737364e-05 estimated relative force accuracy = 1.1623456e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 226 0.063538216 -13.528817 13406.562 17420.84 14669.649 7.4612318 303.66525 -1.8896365 -13.528817 13406.562 17420.84 14669.649 7.4612318 303.66525 -1.8896365 Loop time of 1.293e-06 on 1 procs for 0 steps with 72 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 | | 1.293e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18450 ave 18450 max 18450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179974 ave 179974 max 179974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179974 Ave neighs/atom = 2499.6389 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15165.683482706937866 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 0.094819937062146461559 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094819937062146461559 25.272356870200116674 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094819937062146461559 25.272356870200116674 y final 0.011933866428122779854 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094819937062146461559 25.272356870200116674 y final 0.011933866428122779854 3.4358189037420054923 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094819937062146461559 25.272356870200116674 y final 0.011933866428122779854 3.4358189037420054923 z final 0.024709020531578255314 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094819937062146461559 25.272356870200116674 y final 0.011933866428122779854 3.4358189037420054923 z final 0.024709020531578255314 7.4756192587657315229 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094819937062146461559 25.272356870200116674 y final 0.011933866428122779854 3.4358189037420054923 z final 0.024709020531578255314 7.4756192587657315229 xy final -4.2577646564808111277e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094819937062146461559 25.272356870200116674 y final 0.011933866428122779854 3.4358189037420054923 z final 0.024709020531578255314 7.4756192587657315229 xy final -4.2577646564808111277e-05 xz final 0.52144427190943221095 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094819937062146461559 25.272356870200116674 y final 0.011933866428122779854 3.4358189037420054923 z final 0.024709020531578255314 7.4756192587657315229 xy final -4.2577646564808111277e-05 xz final 0.52144427190943221095 yz final -1.3412794918115589464e-08 remap Changing box ... triclinic box = (0.094819937 0.011930874 0.024702825) to (25.272357 3.4349574 7.4737447) with tilt (-4.256697e-05 0.52131352 -1.3409432e-08) triclinic box = (0.094819937 0.011933866 0.024702825) to (25.272357 3.4358189 7.4737447) with tilt (-4.256697e-05 0.52131352 -1.3409432e-08) triclinic box = (0.094819937 0.011933866 0.024709021) to (25.272357 3.4358189 7.4756193) with tilt (-4.256697e-05 0.52131352 -1.3409432e-08) triclinic box = (0.094819937 0.011933866 0.024709021) to (25.272357 3.4358189 7.4756193) with tilt (-4.2577647e-05 0.52131352 -1.3409432e-08) triclinic box = (0.094819937 0.011933866 0.024709021) to (25.272357 3.4358189 7.4756193) with tilt (-4.2577647e-05 0.52144427 -1.3409432e-08) triclinic box = (0.094819937 0.011933866 0.024709021) to (25.272357 3.4358189 7.4756193) with tilt (-4.2577647e-05 0.52144427 -1.3412795e-08) run 0 WARNING: No fixes with 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) = 0.18316336 estimated absolute RMS force accuracy = 1.6735731e-05 estimated relative force accuracy = 1.1622322e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 226 0.058514172 -13.528883 12326.418 16142.354 13528.231 7.4657802 270.68389 -1.9139709 -13.528883 12326.418 16142.354 13528.231 7.4657802 270.68389 -1.9139709 Loop time of 6.52e-07 on 1 procs for 0 steps with 72 atoms 153.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.52e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18450 ave 18450 max 18450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179904 ave 179904 max 179904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179904 Ave neighs/atom = 2498.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13999.000922165481825 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 0.094843713375351620942 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094843713375351620942 25.278693970719224637 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094843713375351620942 25.278693970719224637 y final 0.01193685887206162588 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094843713375351620942 25.278693970719224637 y final 0.01193685887206162588 3.4366804430859727582 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094843713375351620942 25.278693970719224637 y final 0.01193685887206162588 3.4366804430859727582 z final 0.024715216374239134395 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094843713375351620942 25.278693970719224637 y final 0.01193685887206162588 3.4366804430859727582 z final 0.024715216374239134395 7.4774937871656224075 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094843713375351620942 25.278693970719224637 y final 0.01193685887206162588 3.4366804430859727582 z final 0.024715216374239134395 7.4774937871656224075 xy final -4.2588323005772207397e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094843713375351620942 25.278693970719224637 y final 0.01193685887206162588 3.4366804430859727582 z final 0.024715216374239134395 7.4774937871656224075 xy final -4.2588323005772207397e-05 xz final 0.52157502523739340816 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094843713375351620942 25.278693970719224637 y final 0.01193685887206162588 3.4366804430859727582 z final 0.024715216374239134395 7.4774937871656224075 xy final -4.2588323005772207397e-05 xz final 0.52157502523739340816 yz final -1.341615820671090304e-08 remap Changing box ... triclinic box = (0.094843713 0.011933866 0.024709021) to (25.278694 3.4358189 7.4756193) with tilt (-4.2577647e-05 0.52144427 -1.3412795e-08) triclinic box = (0.094843713 0.011936859 0.024709021) to (25.278694 3.4366804 7.4756193) with tilt (-4.2577647e-05 0.52144427 -1.3412795e-08) triclinic box = (0.094843713 0.011936859 0.024715216) to (25.278694 3.4366804 7.4774938) with tilt (-4.2577647e-05 0.52144427 -1.3412795e-08) triclinic box = (0.094843713 0.011936859 0.024715216) to (25.278694 3.4366804 7.4774938) with tilt (-4.2588323e-05 0.52144427 -1.3412795e-08) triclinic box = (0.094843713 0.011936859 0.024715216) to (25.278694 3.4366804 7.4774938) with tilt (-4.2588323e-05 0.52157503 -1.3412795e-08) triclinic box = (0.094843713 0.011936859 0.024715216) to (25.278694 3.4366804 7.4774938) with tilt (-4.2588323e-05 0.52157503 -1.3416158e-08) run 0 WARNING: No fixes with 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) = 0.1831608 estimated absolute RMS force accuracy = 1.6734098e-05 estimated relative force accuracy = 1.1621188e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 226 0.053511407 -13.528932 11250.778 14870.779 12391.548 7.4567536 237.67367 -1.9212918 -13.528932 11250.778 14870.779 12391.548 7.4567536 237.67367 -1.9212918 Loop time of 8.12e-07 on 1 procs for 0 steps with 72 atoms 123.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18450 ave 18450 max 18450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179784 ave 179784 max 179784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179784 Ave neighs/atom = 2497 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12837.701505938379341 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 0.094867489688556780325 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094867489688556780325 25.285031071238332601 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094867489688556780325 25.285031071238332601 y final 0.011939851316000473641 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094867489688556780325 25.285031071238332601 y final 0.011939851316000473641 3.4375419824299404681 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094867489688556780325 25.285031071238332601 y final 0.011939851316000473641 3.4375419824299404681 z final 0.024721412216900013475 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094867489688556780325 25.285031071238332601 y final 0.011939851316000473641 3.4375419824299404681 z final 0.024721412216900013475 7.4793683155655141803 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094867489688556780325 25.285031071238332601 y final 0.011939851316000473641 3.4375419824299404681 z final 0.024721412216900013475 7.4793683155655141803 xy final -4.2598999446736303517e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094867489688556780325 25.285031071238332601 y final 0.011939851316000473641 3.4375419824299404681 z final 0.024721412216900013475 7.4793683155655141803 xy final -4.2598999446736303517e-05 xz final 0.52170577856535471639 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094867489688556780325 25.285031071238332601 y final 0.011939851316000473641 3.4375419824299404681 z final 0.024721412216900013475 7.4793683155655141803 xy final -4.2598999446736303517e-05 xz final 0.52170577856535471639 yz final -1.3419521495306219925e-08 remap Changing box ... triclinic box = (0.09486749 0.011936859 0.024715216) to (25.285031 3.4366804 7.4774938) with tilt (-4.2588323e-05 0.52157503 -1.3416158e-08) triclinic box = (0.09486749 0.011939851 0.024715216) to (25.285031 3.437542 7.4774938) with tilt (-4.2588323e-05 0.52157503 -1.3416158e-08) triclinic box = (0.09486749 0.011939851 0.024721412) to (25.285031 3.437542 7.4793683) with tilt (-4.2588323e-05 0.52157503 -1.3416158e-08) triclinic box = (0.09486749 0.011939851 0.024721412) to (25.285031 3.437542 7.4793683) with tilt (-4.2598999e-05 0.52157503 -1.3416158e-08) triclinic box = (0.09486749 0.011939851 0.024721412) to (25.285031 3.437542 7.4793683) with tilt (-4.2598999e-05 0.52170578 -1.3416158e-08) triclinic box = (0.09486749 0.011939851 0.024721412) to (25.285031 3.437542 7.4793683) with tilt (-4.2598999e-05 0.52170578 -1.3419521e-08) run 0 WARNING: No fixes with 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) = 0.18315823 estimated absolute RMS force accuracy = 1.6732468e-05 estimated relative force accuracy = 1.1620056e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 226 0.04851339 -13.528985 10177.964 13600.955 11257.084 7.5146577 205.97253 -1.9179507 -13.528985 10177.964 13600.955 11257.084 7.5146577 205.97253 -1.9179507 Loop time of 7.92e-07 on 1 procs for 0 steps with 72 atoms 252.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18450 ave 18450 max 18450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179678 ave 179678 max 179678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179678 Ave neighs/atom = 2495.5278 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11678.667575515830322 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 0.09489126600176192583 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.09489126600176192583 25.291368171757440564 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.09489126600176192583 25.291368171757440564 y final 0.011942843759939321402 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.09489126600176192583 25.291368171757440564 y final 0.011942843759939321402 3.4384035217739077339 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.09489126600176192583 25.291368171757440564 y final 0.011942843759939321402 3.4384035217739077339 z final 0.024727608059560889087 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.09489126600176192583 25.291368171757440564 y final 0.011942843759939321402 3.4384035217739077339 z final 0.024727608059560889087 7.4812428439654050649 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.09489126600176192583 25.291368171757440564 y final 0.011942843759939321402 3.4384035217739077339 z final 0.024727608059560889087 7.4812428439654050649 xy final -4.2609675887700399638e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.09489126600176192583 25.291368171757440564 y final 0.011942843759939321402 3.4384035217739077339 z final 0.024727608059560889087 7.4812428439654050649 xy final -4.2609675887700399638e-05 xz final 0.52183653189331602462 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.09489126600176192583 25.291368171757440564 y final 0.011942843759939321402 3.4384035217739077339 z final 0.024727608059560889087 7.4812428439654050649 xy final -4.2609675887700399638e-05 xz final 0.52183653189331602462 yz final -1.3422884783901533501e-08 remap Changing box ... triclinic box = (0.094891266 0.011939851 0.024721412) to (25.291368 3.437542 7.4793683) with tilt (-4.2598999e-05 0.52170578 -1.3419521e-08) triclinic box = (0.094891266 0.011942844 0.024721412) to (25.291368 3.4384035 7.4793683) with tilt (-4.2598999e-05 0.52170578 -1.3419521e-08) triclinic box = (0.094891266 0.011942844 0.024727608) to (25.291368 3.4384035 7.4812428) with tilt (-4.2598999e-05 0.52170578 -1.3419521e-08) triclinic box = (0.094891266 0.011942844 0.024727608) to (25.291368 3.4384035 7.4812428) with tilt (-4.2609676e-05 0.52170578 -1.3419521e-08) triclinic box = (0.094891266 0.011942844 0.024727608) to (25.291368 3.4384035 7.4812428) with tilt (-4.2609676e-05 0.52183653 -1.3419521e-08) triclinic box = (0.094891266 0.011942844 0.024727608) to (25.291368 3.4384035 7.4812428) with tilt (-4.2609676e-05 0.52183653 -1.3422885e-08) run 0 WARNING: No fixes with 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) = 0.18315567 estimated absolute RMS force accuracy = 1.6730838e-05 estimated relative force accuracy = 1.1618924e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 226 0.043533211 -13.52903 9107.8615 12335.38 10126.048 7.4914258 173.51219 -1.8807096 -13.52903 9107.8615 12335.38 10126.048 7.4914258 173.51219 -1.8807096 Loop time of 8.32e-07 on 1 procs for 0 steps with 72 atoms 240.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18450 ave 18450 max 18450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179518 ave 179518 max 179518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179518 Ave neighs/atom = 2493.3056 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10523.096637580114475 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 0.094915042314967071335 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094915042314967071335 25.297705272276544974 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094915042314967071335 25.297705272276544974 y final 0.011945836203878167428 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094915042314967071335 25.297705272276544974 y final 0.011945836203878167428 3.4392650611178754438 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094915042314967071335 25.297705272276544974 y final 0.011945836203878167428 3.4392650611178754438 z final 0.024733803902221764698 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094915042314967071335 25.297705272276544974 y final 0.011945836203878167428 3.4392650611178754438 z final 0.024733803902221764698 7.4831173723652959495 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094915042314967071335 25.297705272276544974 y final 0.011945836203878167428 3.4392650611178754438 z final 0.024733803902221764698 7.4831173723652959495 xy final -4.2620352328664488982e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094915042314967071335 25.297705272276544974 y final 0.011945836203878167428 3.4392650611178754438 z final 0.024733803902221764698 7.4831173723652959495 xy final -4.2620352328664488982e-05 xz final 0.52196728522127722183 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094915042314967071335 25.297705272276544974 y final 0.011945836203878167428 3.4392650611178754438 z final 0.024733803902221764698 7.4831173723652959495 xy final -4.2620352328664488982e-05 xz final 0.52196728522127722183 yz final -1.3426248072496848732e-08 remap Changing box ... triclinic box = (0.094915042 0.011942844 0.024727608) to (25.297705 3.4384035 7.4812428) with tilt (-4.2609676e-05 0.52183653 -1.3422885e-08) triclinic box = (0.094915042 0.011945836 0.024727608) to (25.297705 3.4392651 7.4812428) with tilt (-4.2609676e-05 0.52183653 -1.3422885e-08) triclinic box = (0.094915042 0.011945836 0.024733804) to (25.297705 3.4392651 7.4831174) with tilt (-4.2609676e-05 0.52183653 -1.3422885e-08) triclinic box = (0.094915042 0.011945836 0.024733804) to (25.297705 3.4392651 7.4831174) with tilt (-4.2620352e-05 0.52183653 -1.3422885e-08) triclinic box = (0.094915042 0.011945836 0.024733804) to (25.297705 3.4392651 7.4831174) with tilt (-4.2620352e-05 0.52196729 -1.3422885e-08) triclinic box = (0.094915042 0.011945836 0.024733804) to (25.297705 3.4392651 7.4831174) with tilt (-4.2620352e-05 0.52196729 -1.3426248e-08) run 0 WARNING: No fixes with 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) = 0.1831531 estimated absolute RMS force accuracy = 1.6729211e-05 estimated relative force accuracy = 1.1617794e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 226 0.038552969 -13.529076 8040.1976 11073.844 8998.5231 7.4920629 141.87004 -1.9158472 -13.529076 8040.1976 11073.844 8998.5231 7.4920629 141.87004 -1.9158472 Loop time of 7.11e-07 on 1 procs for 0 steps with 72 atoms 281.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18450 ave 18450 max 18450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179346 ave 179346 max 179346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179346 Ave neighs/atom = 2490.9167 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9370.8549790959423262 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 0.09493881862817221684 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.09493881862817221684 25.304042372795652938 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.09493881862817221684 25.304042372795652938 y final 0.011948828647817015189 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.09493881862817221684 25.304042372795652938 y final 0.011948828647817015189 3.4401266004618427097 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.09493881862817221684 25.304042372795652938 y final 0.011948828647817015189 3.4401266004618427097 z final 0.024739999744882643778 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.09493881862817221684 25.304042372795652938 y final 0.011948828647817015189 3.4401266004618427097 z final 0.024739999744882643778 7.4849919007651868341 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.09493881862817221684 25.304042372795652938 y final 0.011948828647817015189 3.4401266004618427097 z final 0.024739999744882643778 7.4849919007651868341 xy final -4.2631028769628585102e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.09493881862817221684 25.304042372795652938 y final 0.011948828647817015189 3.4401266004618427097 z final 0.024739999744882643778 7.4849919007651868341 xy final -4.2631028769628585102e-05 xz final 0.52209803854923841904 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.09493881862817221684 25.304042372795652938 y final 0.011948828647817015189 3.4401266004618427097 z final 0.024739999744882643778 7.4849919007651868341 xy final -4.2631028769628585102e-05 xz final 0.52209803854923841904 yz final -1.3429611361092162308e-08 remap Changing box ... triclinic box = (0.094938819 0.011945836 0.024733804) to (25.304042 3.4392651 7.4831174) with tilt (-4.2620352e-05 0.52196729 -1.3426248e-08) triclinic box = (0.094938819 0.011948829 0.024733804) to (25.304042 3.4401266 7.4831174) with tilt (-4.2620352e-05 0.52196729 -1.3426248e-08) triclinic box = (0.094938819 0.011948829 0.02474) to (25.304042 3.4401266 7.4849919) with tilt (-4.2620352e-05 0.52196729 -1.3426248e-08) triclinic box = (0.094938819 0.011948829 0.02474) to (25.304042 3.4401266 7.4849919) with tilt (-4.2631029e-05 0.52196729 -1.3426248e-08) triclinic box = (0.094938819 0.011948829 0.02474) to (25.304042 3.4401266 7.4849919) with tilt (-4.2631029e-05 0.52209804 -1.3426248e-08) triclinic box = (0.094938819 0.011948829 0.02474) to (25.304042 3.4401266 7.4849919) with tilt (-4.2631029e-05 0.52209804 -1.3429611e-08) run 0 WARNING: No fixes with 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) = 0.18315054 estimated absolute RMS force accuracy = 1.6727584e-05 estimated relative force accuracy = 1.1616664e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 226 0.033589327 -13.52911 6977.6067 9815.9043 7875.9674 7.4873919 109.51334 -1.9266991 -13.52911 6977.6067 9815.9043 7875.9674 7.4873919 109.51334 -1.9266991 Loop time of 6.81e-07 on 1 procs for 0 steps with 72 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18450 ave 18450 max 18450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179208 ave 179208 max 179208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179208 Ave neighs/atom = 2489 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8223.1594836742442567 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 0.094962594941377390101 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094962594941377390101 25.310379473314760901 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094962594941377390101 25.310379473314760901 y final 0.01195182109175586295 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094962594941377390101 25.310379473314760901 y final 0.01195182109175586295 3.4409881398058104196 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094962594941377390101 25.310379473314760901 y final 0.01195182109175586295 3.4409881398058104196 z final 0.024746195587543522859 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094962594941377390101 25.310379473314760901 y final 0.01195182109175586295 3.4409881398058104196 z final 0.024746195587543522859 7.4868664291650786069 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094962594941377390101 25.310379473314760901 y final 0.01195182109175586295 3.4409881398058104196 z final 0.024746195587543522859 7.4868664291650786069 xy final -4.2641705210592681223e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094962594941377390101 25.310379473314760901 y final 0.01195182109175586295 3.4409881398058104196 z final 0.024746195587543522859 7.4868664291650786069 xy final -4.2641705210592681223e-05 xz final 0.52222879187719972727 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094962594941377390101 25.310379473314760901 y final 0.01195182109175586295 3.4409881398058104196 z final 0.024746195587543522859 7.4868664291650786069 xy final -4.2641705210592681223e-05 xz final 0.52222879187719972727 yz final -1.3432974649687479193e-08 remap Changing box ... triclinic box = (0.094962595 0.011948829 0.02474) to (25.310379 3.4401266 7.4849919) with tilt (-4.2631029e-05 0.52209804 -1.3429611e-08) triclinic box = (0.094962595 0.011951821 0.02474) to (25.310379 3.4409881 7.4849919) with tilt (-4.2631029e-05 0.52209804 -1.3429611e-08) triclinic box = (0.094962595 0.011951821 0.024746196) to (25.310379 3.4409881 7.4868664) with tilt (-4.2631029e-05 0.52209804 -1.3429611e-08) triclinic box = (0.094962595 0.011951821 0.024746196) to (25.310379 3.4409881 7.4868664) with tilt (-4.2641705e-05 0.52209804 -1.3429611e-08) triclinic box = (0.094962595 0.011951821 0.024746196) to (25.310379 3.4409881 7.4868664) with tilt (-4.2641705e-05 0.52222879 -1.3429611e-08) triclinic box = (0.094962595 0.011951821 0.024746196) to (25.310379 3.4409881 7.4868664) with tilt (-4.2641705e-05 0.52222879 -1.3432975e-08) run 0 WARNING: No fixes with 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) = 0.18314797 estimated absolute RMS force accuracy = 1.672596e-05 estimated relative force accuracy = 1.1615536e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 226 0.028634063 -13.529137 5918.3082 8562.5367 6755.3784 7.4845884 77.417449 -1.942211 -13.529137 5918.3082 8562.5367 6755.3784 7.4845884 77.417449 -1.942211 Loop time of 6.21e-07 on 1 procs for 0 steps with 72 atoms 322.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18450 ave 18450 max 18450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179066 ave 179066 max 179066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179066 Ave neighs/atom = 2487.0278 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7078.7411132914667178 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 0.094986371254582535606 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094986371254582535606 25.316716573833868864 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094986371254582535606 25.316716573833868864 y final 0.011954813535694710711 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094986371254582535606 25.316716573833868864 y final 0.011954813535694710711 3.4418496791497776854 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094986371254582535606 25.316716573833868864 y final 0.011954813535694710711 3.4418496791497776854 z final 0.02475239143020439847 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094986371254582535606 25.316716573833868864 y final 0.011954813535694710711 3.4418496791497776854 z final 0.02475239143020439847 7.4887409575649694915 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094986371254582535606 25.316716573833868864 y final 0.011954813535694710711 3.4418496791497776854 z final 0.02475239143020439847 7.4887409575649694915 xy final -4.2652381651556777343e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094986371254582535606 25.316716573833868864 y final 0.011954813535694710711 3.4418496791497776854 z final 0.02475239143020439847 7.4887409575649694915 xy final -4.2652381651556777343e-05 xz final 0.52235954520516092447 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.094986371254582535606 25.316716573833868864 y final 0.011954813535694710711 3.4418496791497776854 z final 0.02475239143020439847 7.4887409575649694915 xy final -4.2652381651556777343e-05 xz final 0.52235954520516092447 yz final -1.3436337938282792769e-08 remap Changing box ... triclinic box = (0.094986371 0.011951821 0.024746196) to (25.316717 3.4409881 7.4868664) with tilt (-4.2641705e-05 0.52222879 -1.3432975e-08) triclinic box = (0.094986371 0.011954814 0.024746196) to (25.316717 3.4418497 7.4868664) with tilt (-4.2641705e-05 0.52222879 -1.3432975e-08) triclinic box = (0.094986371 0.011954814 0.024752391) to (25.316717 3.4418497 7.488741) with tilt (-4.2641705e-05 0.52222879 -1.3432975e-08) triclinic box = (0.094986371 0.011954814 0.024752391) to (25.316717 3.4418497 7.488741) with tilt (-4.2652382e-05 0.52222879 -1.3432975e-08) triclinic box = (0.094986371 0.011954814 0.024752391) to (25.316717 3.4418497 7.488741) with tilt (-4.2652382e-05 0.52235955 -1.3432975e-08) triclinic box = (0.094986371 0.011954814 0.024752391) to (25.316717 3.4418497 7.488741) with tilt (-4.2652382e-05 0.52235955 -1.3436338e-08) run 0 WARNING: No fixes with 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) = 0.18314541 estimated absolute RMS force accuracy = 1.6724336e-05 estimated relative force accuracy = 1.1614409e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 226 0.023692053 -13.529174 4860.8484 7310.7812 5637.1965 7.5129544 45.29232 -1.8968606 -13.529174 4860.8484 7310.7812 5637.1965 7.5129544 45.29232 -1.8968606 Loop time of 9.02e-07 on 1 procs for 0 steps with 72 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18450 ave 18450 max 18450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 178958 ave 178958 max 178958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178958 Ave neighs/atom = 2485.5278 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5936.2753719426054886 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 0.095010147567787681111 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095010147567787681111 25.323053674352976827 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095010147567787681111 25.323053674352976827 y final 0.011957805979633556737 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095010147567787681111 25.323053674352976827 y final 0.011957805979633556737 3.4427112184937449513 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095010147567787681111 25.323053674352976827 y final 0.011957805979633556737 3.4427112184937449513 z final 0.024758587272865274082 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095010147567787681111 25.323053674352976827 y final 0.011957805979633556737 3.4427112184937449513 z final 0.024758587272865274082 7.4906154859648603761 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095010147567787681111 25.323053674352976827 y final 0.011957805979633556737 3.4427112184937449513 z final 0.024758587272865274082 7.4906154859648603761 xy final -4.2663058092520866687e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095010147567787681111 25.323053674352976827 y final 0.011957805979633556737 3.4427112184937449513 z final 0.024758587272865274082 7.4906154859648603761 xy final -4.2663058092520866687e-05 xz final 0.52249029853312212168 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095010147567787681111 25.323053674352976827 y final 0.011957805979633556737 3.4427112184937449513 z final 0.024758587272865274082 7.4906154859648603761 xy final -4.2663058092520866687e-05 xz final 0.52249029853312212168 yz final -1.3439701226878108e-08 remap Changing box ... triclinic box = (0.095010148 0.011954814 0.024752391) to (25.323054 3.4418497 7.488741) with tilt (-4.2652382e-05 0.52235955 -1.3436338e-08) triclinic box = (0.095010148 0.011957806 0.024752391) to (25.323054 3.4427112 7.488741) with tilt (-4.2652382e-05 0.52235955 -1.3436338e-08) triclinic box = (0.095010148 0.011957806 0.024758587) to (25.323054 3.4427112 7.4906155) with tilt (-4.2652382e-05 0.52235955 -1.3436338e-08) triclinic box = (0.095010148 0.011957806 0.024758587) to (25.323054 3.4427112 7.4906155) with tilt (-4.2663058e-05 0.52235955 -1.3436338e-08) triclinic box = (0.095010148 0.011957806 0.024758587) to (25.323054 3.4427112 7.4906155) with tilt (-4.2663058e-05 0.5224903 -1.3436338e-08) triclinic box = (0.095010148 0.011957806 0.024758587) to (25.323054 3.4427112 7.4906155) with tilt (-4.2663058e-05 0.5224903 -1.3439701e-08) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18314285 estimated absolute RMS force accuracy = 1.6722715e-05 estimated relative force accuracy = 1.1613283e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz WARNING: Too many warnings: 101 vs 100. All future warnings will be suppressed (src/thermo.cpp:472) 226 0.018755586 -13.529194 3807.7711 6064.8851 4525.1151 7.4690878 13.079496 -1.9126122 -13.529194 3807.7711 6064.8851 4525.1151 7.4690878 13.079496 -1.9126122 Loop time of 8.81e-07 on 1 procs for 0 steps with 72 atoms 227.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.81e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18450 ave 18450 max 18450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 178796 ave 178796 max 178796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178796 Ave neighs/atom = 2483.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4799.2571015465528035 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 0.095033923880992826616 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095033923880992826616 25.329390774872081238 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095033923880992826616 25.329390774872081238 y final 0.011960798423572404497 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095033923880992826616 25.329390774872081238 y final 0.011960798423572404497 3.4435727578377122171 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095033923880992826616 25.329390774872081238 y final 0.011960798423572404497 3.4435727578377122171 z final 0.024764783115526149693 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095033923880992826616 25.329390774872081238 y final 0.011960798423572404497 3.4435727578377122171 z final 0.024764783115526149693 7.4924900143647512607 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095033923880992826616 25.329390774872081238 y final 0.011960798423572404497 3.4435727578377122171 z final 0.024764783115526149693 7.4924900143647512607 xy final -4.2673734533484962807e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095033923880992826616 25.329390774872081238 y final 0.011960798423572404497 3.4435727578377122171 z final 0.024764783115526149693 7.4924900143647512607 xy final -4.2673734533484962807e-05 xz final 0.52262105186108342991 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095033923880992826616 25.329390774872081238 y final 0.011960798423572404497 3.4435727578377122171 z final 0.024764783115526149693 7.4924900143647512607 xy final -4.2673734533484962807e-05 xz final 0.52262105186108342991 yz final -1.3443064515473421576e-08 remap Changing box ... triclinic box = (0.095033924 0.011957806 0.024758587) to (25.329391 3.4427112 7.4906155) with tilt (-4.2663058e-05 0.5224903 -1.3439701e-08) triclinic box = (0.095033924 0.011960798 0.024758587) to (25.329391 3.4435728 7.4906155) with tilt (-4.2663058e-05 0.5224903 -1.3439701e-08) triclinic box = (0.095033924 0.011960798 0.024764783) to (25.329391 3.4435728 7.49249) with tilt (-4.2663058e-05 0.5224903 -1.3439701e-08) triclinic box = (0.095033924 0.011960798 0.024764783) to (25.329391 3.4435728 7.49249) with tilt (-4.2673735e-05 0.5224903 -1.3439701e-08) triclinic box = (0.095033924 0.011960798 0.024764783) to (25.329391 3.4435728 7.49249) with tilt (-4.2673735e-05 0.52262105 -1.3439701e-08) triclinic box = (0.095033924 0.011960798 0.024764783) to (25.329391 3.4435728 7.49249) with tilt (-4.2673735e-05 0.52262105 -1.3443065e-08) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18314029 estimated absolute RMS force accuracy = 1.6721094e-05 estimated relative force accuracy = 1.1612157e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 226 0.01383261 -13.529206 2758.5602 4822.9931 3415.8244 7.5017572 -18.848516 -1.8917992 -13.529206 2758.5602 4822.9931 3415.8244 7.5017572 -18.848516 -1.8917992 Loop time of 6.91e-07 on 1 procs for 0 steps with 72 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18450 ave 18450 max 18450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 178622 ave 178622 max 178622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178622 Ave neighs/atom = 2480.8611 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3665.7925855502203376 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 0.095057700194197985999 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095057700194197985999 25.335727875391192754 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095057700194197985999 25.335727875391192754 y final 0.011963790867511252258 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095057700194197985999 25.335727875391192754 y final 0.011963790867511252258 3.444434297181679927 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095057700194197985999 25.335727875391192754 y final 0.011963790867511252258 3.444434297181679927 z final 0.024770978958187028773 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095057700194197985999 25.335727875391192754 y final 0.011963790867511252258 3.444434297181679927 z final 0.024770978958187028773 7.4943645427646430335 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095057700194197985999 25.335727875391192754 y final 0.011963790867511252258 3.444434297181679927 z final 0.024770978958187028773 7.4943645427646430335 xy final -4.2684410974449058928e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095057700194197985999 25.335727875391192754 y final 0.011963790867511252258 3.444434297181679927 z final 0.024770978958187028773 7.4943645427646430335 xy final -4.2684410974449058928e-05 xz final 0.52275180518904462712 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095057700194197985999 25.335727875391192754 y final 0.011963790867511252258 3.444434297181679927 z final 0.024770978958187028773 7.4943645427646430335 xy final -4.2684410974449058928e-05 xz final 0.52275180518904462712 yz final -1.3446427804068738461e-08 remap Changing box ... triclinic box = (0.0950577 0.011960798 0.024764783) to (25.335728 3.4435728 7.49249) with tilt (-4.2673735e-05 0.52262105 -1.3443065e-08) triclinic box = (0.0950577 0.011963791 0.024764783) to (25.335728 3.4444343 7.49249) with tilt (-4.2673735e-05 0.52262105 -1.3443065e-08) triclinic box = (0.0950577 0.011963791 0.024770979) to (25.335728 3.4444343 7.4943645) with tilt (-4.2673735e-05 0.52262105 -1.3443065e-08) triclinic box = (0.0950577 0.011963791 0.024770979) to (25.335728 3.4444343 7.4943645) with tilt (-4.2684411e-05 0.52262105 -1.3443065e-08) triclinic box = (0.0950577 0.011963791 0.024770979) to (25.335728 3.4444343 7.4943645) with tilt (-4.2684411e-05 0.52275181 -1.3443065e-08) triclinic box = (0.0950577 0.011963791 0.024770979) to (25.335728 3.4444343 7.4943645) with tilt (-4.2684411e-05 0.52275181 -1.3446428e-08) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18313772 estimated absolute RMS force accuracy = 1.6719476e-05 estimated relative force accuracy = 1.1611033e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 226 0.008916314 -13.529221 1711.4592 3583.6001 2308.8928 7.5894666 -50.868079 -1.9354872 -13.529221 1711.4592 3583.6001 2308.8928 7.5894666 -50.868079 -1.9354872 Loop time of 7.41e-07 on 1 procs for 0 steps with 72 atoms 269.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18450 ave 18450 max 18450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 178494 ave 178494 max 178494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178494 Ave neighs/atom = 2479.0833 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2534.6506895306165461 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 0.095081476507403145382 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095081476507403145382 25.342064975910297164 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095081476507403145382 25.342064975910297164 y final 0.011966783311450098284 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095081476507403145382 25.342064975910297164 y final 0.011966783311450098284 3.4452958365256471929 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095081476507403145382 25.342064975910297164 y final 0.011966783311450098284 3.4452958365256471929 z final 0.024777174800847907854 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095081476507403145382 25.342064975910297164 y final 0.011966783311450098284 3.4452958365256471929 z final 0.024777174800847907854 7.4962390711645339181 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095081476507403145382 25.342064975910297164 y final 0.011966783311450098284 3.4452958365256471929 z final 0.024777174800847907854 7.4962390711645339181 xy final -4.2695087415413148272e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095081476507403145382 25.342064975910297164 y final 0.011966783311450098284 3.4452958365256471929 z final 0.024777174800847907854 7.4962390711645339181 xy final -4.2695087415413148272e-05 xz final 0.52288255851700593535 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095081476507403145382 25.342064975910297164 y final 0.011966783311450098284 3.4452958365256471929 z final 0.024777174800847907854 7.4962390711645339181 xy final -4.2695087415413148272e-05 xz final 0.52288255851700593535 yz final -1.3449791092664052037e-08 remap Changing box ... triclinic box = (0.095081477 0.011963791 0.024770979) to (25.342065 3.4444343 7.4943645) with tilt (-4.2684411e-05 0.52275181 -1.3446428e-08) triclinic box = (0.095081477 0.011966783 0.024770979) to (25.342065 3.4452958 7.4943645) with tilt (-4.2684411e-05 0.52275181 -1.3446428e-08) triclinic box = (0.095081477 0.011966783 0.024777175) to (25.342065 3.4452958 7.4962391) with tilt (-4.2684411e-05 0.52275181 -1.3446428e-08) triclinic box = (0.095081477 0.011966783 0.024777175) to (25.342065 3.4452958 7.4962391) with tilt (-4.2695087e-05 0.52275181 -1.3446428e-08) triclinic box = (0.095081477 0.011966783 0.024777175) to (25.342065 3.4452958 7.4962391) with tilt (-4.2695087e-05 0.52288256 -1.3446428e-08) triclinic box = (0.095081477 0.011966783 0.024777175) to (25.342065 3.4452958 7.4962391) with tilt (-4.2695087e-05 0.52288256 -1.3449791e-08) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18313516 estimated absolute RMS force accuracy = 1.6717858e-05 estimated relative force accuracy = 1.160991e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 226 0.0049620273 -13.529232 667.58362 2348.388 1204.6922 7.5602324 -82.969335 -1.8501313 -13.529232 667.58362 2348.388 1204.6922 7.5602324 -82.969335 -1.8501313 Loop time of 9.32e-07 on 1 procs for 0 steps with 72 atoms 214.6% 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 | | 9.32e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18450 ave 18450 max 18450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 178360 ave 178360 max 178360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178360 Ave neighs/atom = 2477.2222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1406.8879398762078381 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 0.095105252820608290887 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095105252820608290887 25.348402076429405128 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095105252820608290887 25.348402076429405128 y final 0.011969775755388946045 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095105252820608290887 25.348402076429405128 y final 0.011969775755388946045 3.4461573758696144587 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095105252820608290887 25.348402076429405128 y final 0.011969775755388946045 3.4461573758696144587 z final 0.024783370643508783465 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095105252820608290887 25.348402076429405128 y final 0.011969775755388946045 3.4461573758696144587 z final 0.024783370643508783465 7.4981135995644248027 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095105252820608290887 25.348402076429405128 y final 0.011969775755388946045 3.4461573758696144587 z final 0.024783370643508783465 7.4981135995644248027 xy final -4.2705763856377244392e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095105252820608290887 25.348402076429405128 y final 0.011969775755388946045 3.4461573758696144587 z final 0.024783370643508783465 7.4981135995644248027 xy final -4.2705763856377244392e-05 xz final 0.52301331184496713256 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095105252820608290887 25.348402076429405128 y final 0.011969775755388946045 3.4461573758696144587 z final 0.024783370643508783465 7.4981135995644248027 xy final -4.2705763856377244392e-05 xz final 0.52301331184496713256 yz final -1.3453154381259367268e-08 remap Changing box ... triclinic box = (0.095105253 0.011966783 0.024777175) to (25.348402 3.4452958 7.4962391) with tilt (-4.2695087e-05 0.52288256 -1.3449791e-08) triclinic box = (0.095105253 0.011969776 0.024777175) to (25.348402 3.4461574 7.4962391) with tilt (-4.2695087e-05 0.52288256 -1.3449791e-08) triclinic box = (0.095105253 0.011969776 0.024783371) to (25.348402 3.4461574 7.4981136) with tilt (-4.2695087e-05 0.52288256 -1.3449791e-08) triclinic box = (0.095105253 0.011969776 0.024783371) to (25.348402 3.4461574 7.4981136) with tilt (-4.2705764e-05 0.52288256 -1.3449791e-08) triclinic box = (0.095105253 0.011969776 0.024783371) to (25.348402 3.4461574 7.4981136) with tilt (-4.2705764e-05 0.52301331 -1.3449791e-08) triclinic box = (0.095105253 0.011969776 0.024783371) to (25.348402 3.4461574 7.4981136) with tilt (-4.2705764e-05 0.52301331 -1.3453154e-08) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1831326 estimated absolute RMS force accuracy = 1.6716242e-05 estimated relative force accuracy = 1.1608788e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 226 0.0016999207 -13.529237 -373.29797 1115.8475 105.77974 7.51125 -114.56079 -1.8925337 -13.529237 -373.29797 1115.8475 105.77974 7.51125 -114.56079 -1.8925337 Loop time of 7.51e-07 on 1 procs for 0 steps with 72 atoms 266.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18382 ave 18382 max 18382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 178028 ave 178028 max 178028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178028 Ave neighs/atom = 2472.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 282.77642907943913997 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 0.09512902913381345027 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.09512902913381345027 25.354739176948513091 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.09512902913381345027 25.354739176948513091 y final 0.011972768199327793806 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.09512902913381345027 25.354739176948513091 y final 0.011972768199327793806 3.4470189152135821686 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.09512902913381345027 25.354739176948513091 y final 0.011972768199327793806 3.4470189152135821686 z final 0.024789566486169662546 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.09512902913381345027 25.354739176948513091 y final 0.011972768199327793806 3.4470189152135821686 z final 0.024789566486169662546 7.4999881279643165755 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.09512902913381345027 25.354739176948513091 y final 0.011972768199327793806 3.4470189152135821686 z final 0.024789566486169662546 7.4999881279643165755 xy final -4.2716440297341340513e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.09512902913381345027 25.354739176948513091 y final 0.011972768199327793806 3.4470189152135821686 z final 0.024789566486169662546 7.4999881279643165755 xy final -4.2716440297341340513e-05 xz final 0.52314406517292844079 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.09512902913381345027 25.354739176948513091 y final 0.011972768199327793806 3.4470189152135821686 z final 0.024789566486169662546 7.4999881279643165755 xy final -4.2716440297341340513e-05 xz final 0.52314406517292844079 yz final -1.3456517669854682498e-08 remap Changing box ... triclinic box = (0.095129029 0.011969776 0.024783371) to (25.354739 3.4461574 7.4981136) with tilt (-4.2705764e-05 0.52301331 -1.3453154e-08) triclinic box = (0.095129029 0.011972768 0.024783371) to (25.354739 3.4470189 7.4981136) with tilt (-4.2705764e-05 0.52301331 -1.3453154e-08) triclinic box = (0.095129029 0.011972768 0.024789566) to (25.354739 3.4470189 7.4999881) with tilt (-4.2705764e-05 0.52301331 -1.3453154e-08) triclinic box = (0.095129029 0.011972768 0.024789566) to (25.354739 3.4470189 7.4999881) with tilt (-4.271644e-05 0.52301331 -1.3453154e-08) triclinic box = (0.095129029 0.011972768 0.024789566) to (25.354739 3.4470189 7.4999881) with tilt (-4.271644e-05 0.52314407 -1.3453154e-08) triclinic box = (0.095129029 0.011972768 0.024789566) to (25.354739 3.4470189 7.4999881) with tilt (-4.271644e-05 0.52314407 -1.3456518e-08) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18313005 estimated absolute RMS force accuracy = 1.6714628e-05 estimated relative force accuracy = 1.1607667e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 226 0.0057607257 -13.529231 -1409.7475 -110.67371 -990.24157 7.5465304 -146.1398 -1.8421226 -13.529231 -1409.7475 -110.67371 -990.24157 7.5465304 -146.1398 -1.8421226 Loop time of 7.51e-07 on 1 procs for 0 steps with 72 atoms 266.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18382 ave 18382 max 18382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 177848 ave 177848 max 177848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177848 Ave neighs/atom = 2470.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095152805447018595775 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095152805447018595775 25.361076277467617501 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095152805447018595775 25.361076277467617501 y final 0.011975760643266639832 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095152805447018595775 25.361076277467617501 y final 0.011975760643266639832 3.4478804545575489904 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095152805447018595775 25.361076277467617501 y final 0.011975760643266639832 3.4478804545575489904 z final 0.024795762328830538157 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095152805447018595775 25.361076277467617501 y final 0.011975760643266639832 3.4478804545575489904 z final 0.024795762328830538157 7.5018626563642065719 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095152805447018595775 25.361076277467617501 y final 0.011975760643266639832 3.4478804545575489904 z final 0.024795762328830538157 7.5018626563642065719 xy final -4.2727116738305429857e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095152805447018595775 25.361076277467617501 y final 0.011975760643266639832 3.4478804545575489904 z final 0.024795762328830538157 7.5018626563642065719 xy final -4.2727116738305429857e-05 xz final 0.523274818500889638 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095152805447018595775 25.361076277467617501 y final 0.011975760643266639832 3.4478804545575489904 z final 0.024795762328830538157 7.5018626563642065719 xy final -4.2727116738305429857e-05 xz final 0.523274818500889638 yz final -1.3459880958449996074e-08 remap Changing box ... triclinic box = (0.095152805 0.011972768 0.024789566) to (25.361076 3.4470189 7.4999881) with tilt (-4.271644e-05 0.52314407 -1.3456518e-08) triclinic box = (0.095152805 0.011975761 0.024789566) to (25.361076 3.4478805 7.4999881) with tilt (-4.271644e-05 0.52314407 -1.3456518e-08) triclinic box = (0.095152805 0.011975761 0.024795762) to (25.361076 3.4478805 7.5018627) with tilt (-4.271644e-05 0.52314407 -1.3456518e-08) triclinic box = (0.095152805 0.011975761 0.024795762) to (25.361076 3.4478805 7.5018627) with tilt (-4.2727117e-05 0.52314407 -1.3456518e-08) triclinic box = (0.095152805 0.011975761 0.024795762) to (25.361076 3.4478805 7.5018627) with tilt (-4.2727117e-05 0.52327482 -1.3456518e-08) triclinic box = (0.095152805 0.011975761 0.024795762) to (25.361076 3.4478805 7.5018627) with tilt (-4.2727117e-05 0.52327482 -1.3459881e-08) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18312749 estimated absolute RMS force accuracy = 1.6713015e-05 estimated relative force accuracy = 1.1606547e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 226 0.010639994 -13.529224 -2442.8878 -1333.6432 -2083.4387 7.597823 -178.09189 -1.8856021 -13.529224 -2442.8878 -1333.6432 -2083.4387 7.597823 -178.09189 -1.8856021 Loop time of 7.11e-07 on 1 procs for 0 steps with 72 atoms 281.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18382 ave 18382 max 18382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 177732 ave 177732 max 177732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177732 Ave neighs/atom = 2468.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095176581760223755158 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095176581760223755158 25.367413377986729017 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095176581760223755158 25.367413377986729017 y final 0.011978753087205487593 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095176581760223755158 25.367413377986729017 y final 0.011978753087205487593 3.4487419939015167003 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095176581760223755158 25.367413377986729017 y final 0.011978753087205487593 3.4487419939015167003 z final 0.024801958171491417238 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095176581760223755158 25.367413377986729017 y final 0.011978753087205487593 3.4487419939015167003 z final 0.024801958171491417238 7.5037371847640983447 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095176581760223755158 25.367413377986729017 y final 0.011978753087205487593 3.4487419939015167003 z final 0.024801958171491417238 7.5037371847640983447 xy final -4.2737793179269525977e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095176581760223755158 25.367413377986729017 y final 0.011978753087205487593 3.4487419939015167003 z final 0.024801958171491417238 7.5037371847640983447 xy final -4.2737793179269525977e-05 xz final 0.5234055718288508352 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095176581760223755158 25.367413377986729017 y final 0.011978753087205487593 3.4487419939015167003 z final 0.024801958171491417238 7.5037371847640983447 xy final -4.2737793179269525977e-05 xz final 0.5234055718288508352 yz final -1.3463244247045312959e-08 remap Changing box ... triclinic box = (0.095176582 0.011975761 0.024795762) to (25.367413 3.4478805 7.5018627) with tilt (-4.2727117e-05 0.52327482 -1.3459881e-08) triclinic box = (0.095176582 0.011978753 0.024795762) to (25.367413 3.448742 7.5018627) with tilt (-4.2727117e-05 0.52327482 -1.3459881e-08) triclinic box = (0.095176582 0.011978753 0.024801958) to (25.367413 3.448742 7.5037372) with tilt (-4.2727117e-05 0.52327482 -1.3459881e-08) triclinic box = (0.095176582 0.011978753 0.024801958) to (25.367413 3.448742 7.5037372) with tilt (-4.2737793e-05 0.52327482 -1.3459881e-08) triclinic box = (0.095176582 0.011978753 0.024801958) to (25.367413 3.448742 7.5037372) with tilt (-4.2737793e-05 0.52340557 -1.3459881e-08) triclinic box = (0.095176582 0.011978753 0.024801958) to (25.367413 3.448742 7.5037372) with tilt (-4.2737793e-05 0.52340557 -1.3463244e-08) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18312493 estimated absolute RMS force accuracy = 1.6711404e-05 estimated relative force accuracy = 1.1605428e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 226 0.01549183 -13.529221 -3474.2869 -2554.9681 -3173.4476 7.5126031 -209.86644 -1.8886359 -13.529221 -3474.2869 -2554.9681 -3173.4476 7.5126031 -209.86644 -1.8886359 Loop time of 8.82e-07 on 1 procs for 0 steps with 72 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 | | 8.82e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18284 ave 18284 max 18284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 177598 ave 177598 max 177598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177598 Ave neighs/atom = 2466.6389 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095200358073428886785 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095200358073428886785 25.373750478505833428 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095200358073428886785 25.373750478505833428 y final 0.011981745531144333619 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095200358073428886785 25.373750478505833428 y final 0.011981745531144333619 3.4496035332454835221 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095200358073428886785 25.373750478505833428 y final 0.011981745531144333619 3.4496035332454835221 z final 0.024808154014152289379 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095200358073428886785 25.373750478505833428 y final 0.011981745531144333619 3.4496035332454835221 z final 0.024808154014152289379 7.5056117131639883411 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095200358073428886785 25.373750478505833428 y final 0.011981745531144333619 3.4496035332454835221 z final 0.024808154014152289379 7.5056117131639883411 xy final -4.2748469620233615321e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095200358073428886785 25.373750478505833428 y final 0.011981745531144333619 3.4496035332454835221 z final 0.024808154014152289379 7.5056117131639883411 xy final -4.2748469620233615321e-05 xz final 0.52353632515681203241 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095200358073428886785 25.373750478505833428 y final 0.011981745531144333619 3.4496035332454835221 z final 0.024808154014152289379 7.5056117131639883411 xy final -4.2748469620233615321e-05 xz final 0.52353632515681203241 yz final -1.3466607535640624881e-08 remap Changing box ... triclinic box = (0.095200358 0.011978753 0.024801958) to (25.37375 3.448742 7.5037372) with tilt (-4.2737793e-05 0.52340557 -1.3463244e-08) triclinic box = (0.095200358 0.011981746 0.024801958) to (25.37375 3.4496035 7.5037372) with tilt (-4.2737793e-05 0.52340557 -1.3463244e-08) triclinic box = (0.095200358 0.011981746 0.024808154) to (25.37375 3.4496035 7.5056117) with tilt (-4.2737793e-05 0.52340557 -1.3463244e-08) triclinic box = (0.095200358 0.011981746 0.024808154) to (25.37375 3.4496035 7.5056117) with tilt (-4.274847e-05 0.52340557 -1.3463244e-08) triclinic box = (0.095200358 0.011981746 0.024808154) to (25.37375 3.4496035 7.5056117) with tilt (-4.274847e-05 0.52353633 -1.3463244e-08) triclinic box = (0.095200358 0.011981746 0.024808154) to (25.37375 3.4496035 7.5056117) with tilt (-4.274847e-05 0.52353633 -1.3466608e-08) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18312237 estimated absolute RMS force accuracy = 1.6709794e-05 estimated relative force accuracy = 1.160431e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 226 0.020348655 -13.529201 -4501.4206 -3770.8282 -4259.3452 7.5227431 -241.05286 -1.9435143 -13.529201 -4501.4206 -3770.8282 -4259.3452 7.5227431 -241.05286 -1.9435143 Loop time of 7.01e-07 on 1 procs for 0 steps with 72 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18284 ave 18284 max 18284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 177512 ave 177512 max 177512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177512 Ave neighs/atom = 2465.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095224134386634046168 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095224134386634046168 25.380087579024941391 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095224134386634046168 25.380087579024941391 y final 0.01198473797508318138 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095224134386634046168 25.380087579024941391 y final 0.01198473797508318138 3.450465072589451232 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095224134386634046168 25.380087579024941391 y final 0.01198473797508318138 3.450465072589451232 z final 0.02481434985681316846 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095224134386634046168 25.380087579024941391 y final 0.01198473797508318138 3.450465072589451232 z final 0.02481434985681316846 7.5074862415638801139 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095224134386634046168 25.380087579024941391 y final 0.01198473797508318138 3.450465072589451232 z final 0.02481434985681316846 7.5074862415638801139 xy final -4.2759146061197711441e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095224134386634046168 25.380087579024941391 y final 0.01198473797508318138 3.450465072589451232 z final 0.02481434985681316846 7.5074862415638801139 xy final -4.2759146061197711441e-05 xz final 0.52366707848477334064 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095224134386634046168 25.380087579024941391 y final 0.01198473797508318138 3.450465072589451232 z final 0.02481434985681316846 7.5074862415638801139 xy final -4.2759146061197711441e-05 xz final 0.52366707848477334064 yz final -1.3469970824235941766e-08 remap Changing box ... triclinic box = (0.095224134 0.011981746 0.024808154) to (25.380088 3.4496035 7.5056117) with tilt (-4.274847e-05 0.52353633 -1.3466608e-08) triclinic box = (0.095224134 0.011984738 0.024808154) to (25.380088 3.4504651 7.5056117) with tilt (-4.274847e-05 0.52353633 -1.3466608e-08) triclinic box = (0.095224134 0.011984738 0.02481435) to (25.380088 3.4504651 7.5074862) with tilt (-4.274847e-05 0.52353633 -1.3466608e-08) triclinic box = (0.095224134 0.011984738 0.02481435) to (25.380088 3.4504651 7.5074862) with tilt (-4.2759146e-05 0.52353633 -1.3466608e-08) triclinic box = (0.095224134 0.011984738 0.02481435) to (25.380088 3.4504651 7.5074862) with tilt (-4.2759146e-05 0.52366708 -1.3466608e-08) triclinic box = (0.095224134 0.011984738 0.02481435) to (25.380088 3.4504651 7.5074862) with tilt (-4.2759146e-05 0.52366708 -1.3469971e-08) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18311981 estimated absolute RMS force accuracy = 1.6708186e-05 estimated relative force accuracy = 1.1603193e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 226 0.025197771 -13.529179 -5525.4196 -4982.2635 -5341.2057 7.4859044 -273.07765 -1.8642125 -13.529179 -5525.4196 -4982.2635 -5341.2057 7.4859044 -273.07765 -1.8642125 Loop time of 6.81e-07 on 1 procs for 0 steps with 72 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18193 ave 18193 max 18193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 177376 ave 177376 max 177376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177376 Ave neighs/atom = 2463.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095247910699839205551 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095247910699839205551 25.386424679544049354 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095247910699839205551 25.386424679544049354 y final 0.011987730419022030875 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095247910699839205551 25.386424679544049354 y final 0.011987730419022030875 3.4513266119334189419 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095247910699839205551 25.386424679544049354 y final 0.011987730419022030875 3.4513266119334189419 z final 0.024820545699474047541 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095247910699839205551 25.386424679544049354 y final 0.011987730419022030875 3.4513266119334189419 z final 0.024820545699474047541 7.5093607699637718866 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095247910699839205551 25.386424679544049354 y final 0.011987730419022030875 3.4513266119334189419 z final 0.024820545699474047541 7.5093607699637718866 xy final -4.2769822502161814338e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095247910699839205551 25.386424679544049354 y final 0.011987730419022030875 3.4513266119334189419 z final 0.024820545699474047541 7.5093607699637718866 xy final -4.2769822502161814338e-05 xz final 0.52379783181273464887 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095247910699839205551 25.386424679544049354 y final 0.011987730419022030875 3.4513266119334189419 z final 0.024820545699474047541 7.5093607699637718866 xy final -4.2769822502161814338e-05 xz final 0.52379783181273464887 yz final -1.3473334112831256997e-08 remap Changing box ... triclinic box = (0.095247911 0.011984738 0.02481435) to (25.386425 3.4504651 7.5074862) with tilt (-4.2759146e-05 0.52366708 -1.3469971e-08) triclinic box = (0.095247911 0.01198773 0.02481435) to (25.386425 3.4513266 7.5074862) with tilt (-4.2759146e-05 0.52366708 -1.3469971e-08) triclinic box = (0.095247911 0.01198773 0.024820546) to (25.386425 3.4513266 7.5093608) with tilt (-4.2759146e-05 0.52366708 -1.3469971e-08) triclinic box = (0.095247911 0.01198773 0.024820546) to (25.386425 3.4513266 7.5093608) with tilt (-4.2769823e-05 0.52366708 -1.3469971e-08) triclinic box = (0.095247911 0.01198773 0.024820546) to (25.386425 3.4513266 7.5093608) with tilt (-4.2769823e-05 0.52379783 -1.3469971e-08) triclinic box = (0.095247911 0.01198773 0.024820546) to (25.386425 3.4513266 7.5093608) with tilt (-4.2769823e-05 0.52379783 -1.3473334e-08) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18311726 estimated absolute RMS force accuracy = 1.6706579e-05 estimated relative force accuracy = 1.1602077e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 226 0.030020755 -13.529158 -6546.7504 -6191.3119 -6421.9779 7.5622983 -304.79436 -1.9421107 -13.529158 -6546.7504 -6191.3119 -6421.9779 7.5622983 -304.79436 -1.9421107 Loop time of 6.71e-07 on 1 procs for 0 steps with 72 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18193 ave 18193 max 18193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 177284 ave 177284 max 177284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177284 Ave neighs/atom = 2462.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095271687013044351056 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095271687013044351056 25.392761780063153765 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095271687013044351056 25.392761780063153765 y final 0.011990722862960875167 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095271687013044351056 25.392761780063153765 y final 0.011990722862960875167 3.4521881512773862077 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095271687013044351056 25.392761780063153765 y final 0.011990722862960875167 3.4521881512773862077 z final 0.024826741542134923152 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095271687013044351056 25.392761780063153765 y final 0.011990722862960875167 3.4521881512773862077 z final 0.024826741542134923152 7.5112352983636618831 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095271687013044351056 25.392761780063153765 y final 0.011990722862960875167 3.4521881512773862077 z final 0.024826741542134923152 7.5112352983636618831 xy final -4.2780498943125903682e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095271687013044351056 25.392761780063153765 y final 0.011990722862960875167 3.4521881512773862077 z final 0.024826741542134923152 7.5112352983636618831 xy final -4.2780498943125903682e-05 xz final 0.52392858514069573506 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095271687013044351056 25.392761780063153765 y final 0.011990722862960875167 3.4521881512773862077 z final 0.024826741542134923152 7.5112352983636618831 xy final -4.2780498943125903682e-05 xz final 0.52392858514069573506 yz final -1.3476697401426570573e-08 remap Changing box ... triclinic box = (0.095271687 0.01198773 0.024820546) to (25.392762 3.4513266 7.5093608) with tilt (-4.2769823e-05 0.52379783 -1.3473334e-08) triclinic box = (0.095271687 0.011990723 0.024820546) to (25.392762 3.4521882 7.5093608) with tilt (-4.2769823e-05 0.52379783 -1.3473334e-08) triclinic box = (0.095271687 0.011990723 0.024826742) to (25.392762 3.4521882 7.5112353) with tilt (-4.2769823e-05 0.52379783 -1.3473334e-08) triclinic box = (0.095271687 0.011990723 0.024826742) to (25.392762 3.4521882 7.5112353) with tilt (-4.2780499e-05 0.52379783 -1.3473334e-08) triclinic box = (0.095271687 0.011990723 0.024826742) to (25.392762 3.4521882 7.5112353) with tilt (-4.2780499e-05 0.52392859 -1.3473334e-08) triclinic box = (0.095271687 0.011990723 0.024826742) to (25.392762 3.4521882 7.5112353) with tilt (-4.2780499e-05 0.52392859 -1.3476697e-08) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1831147 estimated absolute RMS force accuracy = 1.6704973e-05 estimated relative force accuracy = 1.1600962e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 226 0.034839977 -13.529128 -7564.8897 -7396.4458 -7497.9974 7.5793693 -335.78773 -1.9344968 -13.529128 -7564.8897 -7396.4458 -7497.9974 7.5793693 -335.78773 -1.9344968 Loop time of 1.002e-06 on 1 procs for 0 steps with 72 atoms 299.4% 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 | | 1.002e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18193 ave 18193 max 18193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 177150 ave 177150 max 177150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177150 Ave neighs/atom = 2460.4167 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095295463326249510438 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095295463326249510438 25.399098880582265281 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095295463326249510438 25.399098880582265281 y final 0.011993715306899724662 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095295463326249510438 25.399098880582265281 y final 0.011993715306899724662 3.4530496906213534736 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095295463326249510438 25.399098880582265281 y final 0.011993715306899724662 3.4530496906213534736 z final 0.024832937384795802233 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095295463326249510438 25.399098880582265281 y final 0.011993715306899724662 3.4530496906213534736 z final 0.024832937384795802233 7.5131098267635536558 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095295463326249510438 25.399098880582265281 y final 0.011993715306899724662 3.4530496906213534736 z final 0.024832937384795802233 7.5131098267635536558 xy final -4.2791175384089999803e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095295463326249510438 25.399098880582265281 y final 0.011993715306899724662 3.4530496906213534736 z final 0.024832937384795802233 7.5131098267635536558 xy final -4.2791175384089999803e-05 xz final 0.52405933846865704329 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095295463326249510438 25.399098880582265281 y final 0.011993715306899724662 3.4530496906213534736 z final 0.024832937384795802233 7.5131098267635536558 xy final -4.2791175384089999803e-05 xz final 0.52405933846865704329 yz final -1.3480060690021885804e-08 remap Changing box ... triclinic box = (0.095295463 0.011990723 0.024826742) to (25.399099 3.4521882 7.5112353) with tilt (-4.2780499e-05 0.52392859 -1.3476697e-08) triclinic box = (0.095295463 0.011993715 0.024826742) to (25.399099 3.4530497 7.5112353) with tilt (-4.2780499e-05 0.52392859 -1.3476697e-08) triclinic box = (0.095295463 0.011993715 0.024832937) to (25.399099 3.4530497 7.5131098) with tilt (-4.2780499e-05 0.52392859 -1.3476697e-08) triclinic box = (0.095295463 0.011993715 0.024832937) to (25.399099 3.4530497 7.5131098) with tilt (-4.2791175e-05 0.52392859 -1.3476697e-08) triclinic box = (0.095295463 0.011993715 0.024832937) to (25.399099 3.4530497 7.5131098) with tilt (-4.2791175e-05 0.52405934 -1.3476697e-08) triclinic box = (0.095295463 0.011993715 0.024832937) to (25.399099 3.4530497 7.5131098) with tilt (-4.2791175e-05 0.52405934 -1.3480061e-08) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18311215 estimated absolute RMS force accuracy = 1.670337e-05 estimated relative force accuracy = 1.1599848e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 226 0.0396598 -13.529092 -8578.9464 -8597.4004 -8568.9819 7.5959577 -368.06903 -1.880099 -13.529092 -8578.9464 -8597.4004 -8568.9819 7.5959577 -368.06903 -1.880099 Loop time of 9.01e-07 on 1 procs for 0 steps with 72 atoms 333.0% 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 | | 9.01e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18193 ave 18193 max 18193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176994 ave 176994 max 176994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176994 Ave neighs/atom = 2458.25 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095319239639454669821 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095319239639454669821 25.405435981101373244 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095319239639454669821 25.405435981101373244 y final 0.011996707750838572423 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095319239639454669821 25.405435981101373244 y final 0.011996707750838572423 3.4539112299653211835 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095319239639454669821 25.405435981101373244 y final 0.011996707750838572423 3.4539112299653211835 z final 0.024839133227456681313 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095319239639454669821 25.405435981101373244 y final 0.011996707750838572423 3.4539112299653211835 z final 0.024839133227456681313 7.5149843551634454286 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095319239639454669821 25.405435981101373244 y final 0.011996707750838572423 3.4539112299653211835 z final 0.024839133227456681313 7.5149843551634454286 xy final -4.2801851825054095923e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095319239639454669821 25.405435981101373244 y final 0.011996707750838572423 3.4539112299653211835 z final 0.024839133227456681313 7.5149843551634454286 xy final -4.2801851825054095923e-05 xz final 0.52419009179661835152 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095319239639454669821 25.405435981101373244 y final 0.011996707750838572423 3.4539112299653211835 z final 0.024839133227456681313 7.5149843551634454286 xy final -4.2801851825054095923e-05 xz final 0.52419009179661835152 yz final -1.3483423978617202689e-08 remap Changing box ... triclinic box = (0.09531924 0.011993715 0.024832937) to (25.405436 3.4530497 7.5131098) with tilt (-4.2791175e-05 0.52405934 -1.3480061e-08) triclinic box = (0.09531924 0.011996708 0.024832937) to (25.405436 3.4539112 7.5131098) with tilt (-4.2791175e-05 0.52405934 -1.3480061e-08) triclinic box = (0.09531924 0.011996708 0.024839133) to (25.405436 3.4539112 7.5149844) with tilt (-4.2791175e-05 0.52405934 -1.3480061e-08) triclinic box = (0.09531924 0.011996708 0.024839133) to (25.405436 3.4539112 7.5149844) with tilt (-4.2801852e-05 0.52405934 -1.3480061e-08) triclinic box = (0.09531924 0.011996708 0.024839133) to (25.405436 3.4539112 7.5149844) with tilt (-4.2801852e-05 0.52419009 -1.3480061e-08) triclinic box = (0.09531924 0.011996708 0.024839133) to (25.405436 3.4539112 7.5149844) with tilt (-4.2801852e-05 0.52419009 -1.3483424e-08) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18310959 estimated absolute RMS force accuracy = 1.6701767e-05 estimated relative force accuracy = 1.1598735e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 226 0.04446186 -13.529055 -9591.8862 -9799.003 -9638.8697 7.5677258 -398.70661 -1.8879127 -13.529055 -9591.8862 -9799.003 -9638.8697 7.5677258 -398.70661 -1.8879127 Loop time of 6.72e-07 on 1 procs for 0 steps with 72 atoms 297.6% 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 | | 6.72e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18102 ave 18102 max 18102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176822 ave 176822 max 176822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176822 Ave neighs/atom = 2455.8611 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095343015952659801449 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095343015952659801449 25.411773081620477654 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095343015952659801449 25.411773081620477654 y final 0.011999700194777418449 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095343015952659801449 25.411773081620477654 y final 0.011999700194777418449 3.4547727693092884493 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095343015952659801449 25.411773081620477654 y final 0.011999700194777418449 3.4547727693092884493 z final 0.024845329070117553455 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095343015952659801449 25.411773081620477654 y final 0.011999700194777418449 3.4547727693092884493 z final 0.024845329070117553455 7.516858883563335425 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095343015952659801449 25.411773081620477654 y final 0.011999700194777418449 3.4547727693092884493 z final 0.024845329070117553455 7.516858883563335425 xy final -4.2812528266018185267e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095343015952659801449 25.411773081620477654 y final 0.011999700194777418449 3.4547727693092884493 z final 0.024845329070117553455 7.516858883563335425 xy final -4.2812528266018185267e-05 xz final 0.52432084512457954872 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095343015952659801449 25.411773081620477654 y final 0.011999700194777418449 3.4547727693092884493 z final 0.024845329070117553455 7.516858883563335425 xy final -4.2812528266018185267e-05 xz final 0.52432084512457954872 yz final -1.348678726721251461e-08 remap Changing box ... triclinic box = (0.095343016 0.011996708 0.024839133) to (25.411773 3.4539112 7.5149844) with tilt (-4.2801852e-05 0.52419009 -1.3483424e-08) triclinic box = (0.095343016 0.0119997 0.024839133) to (25.411773 3.4547728 7.5149844) with tilt (-4.2801852e-05 0.52419009 -1.3483424e-08) triclinic box = (0.095343016 0.0119997 0.024845329) to (25.411773 3.4547728 7.5168589) with tilt (-4.2801852e-05 0.52419009 -1.3483424e-08) triclinic box = (0.095343016 0.0119997 0.024845329) to (25.411773 3.4547728 7.5168589) with tilt (-4.2812528e-05 0.52419009 -1.3483424e-08) triclinic box = (0.095343016 0.0119997 0.024845329) to (25.411773 3.4547728 7.5168589) with tilt (-4.2812528e-05 0.52432085 -1.3483424e-08) triclinic box = (0.095343016 0.0119997 0.024845329) to (25.411773 3.4547728 7.5168589) with tilt (-4.2812528e-05 0.52432085 -1.3486787e-08) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18310704 estimated absolute RMS force accuracy = 1.6700166e-05 estimated relative force accuracy = 1.1597623e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 226 0.049247256 -13.52901 -10599.796 -10992.285 -10705.877 7.5370238 -429.9286 -1.9065789 -13.52901 -10599.796 -10992.285 -10705.877 7.5370238 -429.9286 -1.9065789 Loop time of 7.21e-07 on 1 procs for 0 steps with 72 atoms 277.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18102 ave 18102 max 18102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176698 ave 176698 max 176698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176698 Ave neighs/atom = 2454.1389 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095366792265864960831 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095366792265864960831 25.418110182139585618 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095366792265864960831 25.418110182139585618 y final 0.01200269263871626621 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095366792265864960831 25.418110182139585618 y final 0.01200269263871626621 3.4556343086532561593 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095366792265864960831 25.418110182139585618 y final 0.01200269263871626621 3.4556343086532561593 z final 0.024851524912778432536 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095366792265864960831 25.418110182139585618 y final 0.01200269263871626621 3.4556343086532561593 z final 0.024851524912778432536 7.5187334119632271978 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095366792265864960831 25.418110182139585618 y final 0.01200269263871626621 3.4556343086532561593 z final 0.024851524912778432536 7.5187334119632271978 xy final -4.2823204706982281387e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095366792265864960831 25.418110182139585618 y final 0.01200269263871626621 3.4556343086532561593 z final 0.024851524912778432536 7.5187334119632271978 xy final -4.2823204706982281387e-05 xz final 0.52445159845254085695 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095366792265864960831 25.418110182139585618 y final 0.01200269263871626621 3.4556343086532561593 z final 0.024851524912778432536 7.5187334119632271978 xy final -4.2823204706982281387e-05 xz final 0.52445159845254085695 yz final -1.3490150555807831495e-08 remap Changing box ... triclinic box = (0.095366792 0.0119997 0.024845329) to (25.41811 3.4547728 7.5168589) with tilt (-4.2812528e-05 0.52432085 -1.3486787e-08) triclinic box = (0.095366792 0.012002693 0.024845329) to (25.41811 3.4556343 7.5168589) with tilt (-4.2812528e-05 0.52432085 -1.3486787e-08) triclinic box = (0.095366792 0.012002693 0.024851525) to (25.41811 3.4556343 7.5187334) with tilt (-4.2812528e-05 0.52432085 -1.3486787e-08) triclinic box = (0.095366792 0.012002693 0.024851525) to (25.41811 3.4556343 7.5187334) with tilt (-4.2823205e-05 0.52432085 -1.3486787e-08) triclinic box = (0.095366792 0.012002693 0.024851525) to (25.41811 3.4556343 7.5187334) with tilt (-4.2823205e-05 0.5244516 -1.3486787e-08) triclinic box = (0.095366792 0.012002693 0.024851525) to (25.41811 3.4556343 7.5187334) with tilt (-4.2823205e-05 0.5244516 -1.3490151e-08) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18310449 estimated absolute RMS force accuracy = 1.6698567e-05 estimated relative force accuracy = 1.1596513e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 226 0.054028625 -13.528967 -11604.741 -12183.875 -11768.418 7.5721914 -460.55237 -1.8618788 -13.528967 -11604.741 -12183.875 -11768.418 7.5721914 -460.55237 -1.8618788 Loop time of 6.91e-07 on 1 procs for 0 steps with 72 atoms 289.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18102 ave 18102 max 18102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176526 ave 176526 max 176526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176526 Ave neighs/atom = 2451.75 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095390568579070106336 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095390568579070106336 25.424447282658690028 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095390568579070106336 25.424447282658690028 y final 0.012005685082655112236 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095390568579070106336 25.424447282658690028 y final 0.012005685082655112236 3.456495847997222981 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095390568579070106336 25.424447282658690028 y final 0.012005685082655112236 3.456495847997222981 z final 0.024857720755439308147 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095390568579070106336 25.424447282658690028 y final 0.012005685082655112236 3.456495847997222981 z final 0.024857720755439308147 7.5206079403631171942 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095390568579070106336 25.424447282658690028 y final 0.012005685082655112236 3.456495847997222981 z final 0.024857720755439308147 7.5206079403631171942 xy final -4.2833881147946370731e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095390568579070106336 25.424447282658690028 y final 0.012005685082655112236 3.456495847997222981 z final 0.024857720755439308147 7.5206079403631171942 xy final -4.2833881147946370731e-05 xz final 0.52458235178050194314 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095390568579070106336 25.424447282658690028 y final 0.012005685082655112236 3.456495847997222981 z final 0.024857720755439308147 7.5206079403631171942 xy final -4.2833881147946370731e-05 xz final 0.52458235178050194314 yz final -1.3493513844403143417e-08 remap Changing box ... triclinic box = (0.095390569 0.012002693 0.024851525) to (25.424447 3.4556343 7.5187334) with tilt (-4.2823205e-05 0.5244516 -1.3490151e-08) triclinic box = (0.095390569 0.012005685 0.024851525) to (25.424447 3.4564958 7.5187334) with tilt (-4.2823205e-05 0.5244516 -1.3490151e-08) triclinic box = (0.095390569 0.012005685 0.024857721) to (25.424447 3.4564958 7.5206079) with tilt (-4.2823205e-05 0.5244516 -1.3490151e-08) triclinic box = (0.095390569 0.012005685 0.024857721) to (25.424447 3.4564958 7.5206079) with tilt (-4.2833881e-05 0.5244516 -1.3490151e-08) triclinic box = (0.095390569 0.012005685 0.024857721) to (25.424447 3.4564958 7.5206079) with tilt (-4.2833881e-05 0.52458235 -1.3490151e-08) triclinic box = (0.095390569 0.012005685 0.024857721) to (25.424447 3.4564958 7.5206079) with tilt (-4.2833881e-05 0.52458235 -1.3493514e-08) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18310193 estimated absolute RMS force accuracy = 1.6696969e-05 estimated relative force accuracy = 1.1595403e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 226 0.058811324 -13.528912 -12606.42 -13369.092 -12827.654 7.591475 -491.45278 -1.8769098 -13.528912 -12606.42 -13369.092 -12827.654 7.591475 -491.45278 -1.8769098 Loop time of 8.02e-07 on 1 procs for 0 steps with 72 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18102 ave 18102 max 18102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176370 ave 176370 max 176370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176370 Ave neighs/atom = 2449.5833 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095414344892275265719 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095414344892275265719 25.430784383177801544 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095414344892275265719 25.430784383177801544 y final 0.012008677526593959997 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095414344892275265719 25.430784383177801544 y final 0.012008677526593959997 3.4573573873411906909 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095414344892275265719 25.430784383177801544 y final 0.012008677526593959997 3.4573573873411906909 z final 0.024863916598100187227 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095414344892275265719 25.430784383177801544 y final 0.012008677526593959997 3.4573573873411906909 z final 0.024863916598100187227 7.522482468763008967 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095414344892275265719 25.430784383177801544 y final 0.012008677526593959997 3.4573573873411906909 z final 0.024863916598100187227 7.522482468763008967 xy final -4.2844557588910466852e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095414344892275265719 25.430784383177801544 y final 0.012008677526593959997 3.4573573873411906909 z final 0.024863916598100187227 7.522482468763008967 xy final -4.2844557588910466852e-05 xz final 0.52471310510846325137 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095414344892275265719 25.430784383177801544 y final 0.012008677526593959997 3.4573573873411906909 z final 0.024863916598100187227 7.522482468763008967 xy final -4.2844557588910466852e-05 xz final 0.52471310510846325137 yz final -1.3496877132998460302e-08 remap Changing box ... triclinic box = (0.095414345 0.012005685 0.024857721) to (25.430784 3.4564958 7.5206079) with tilt (-4.2833881e-05 0.52458235 -1.3493514e-08) triclinic box = (0.095414345 0.012008678 0.024857721) to (25.430784 3.4573574 7.5206079) with tilt (-4.2833881e-05 0.52458235 -1.3493514e-08) triclinic box = (0.095414345 0.012008678 0.024863917) to (25.430784 3.4573574 7.5224825) with tilt (-4.2833881e-05 0.52458235 -1.3493514e-08) triclinic box = (0.095414345 0.012008678 0.024863917) to (25.430784 3.4573574 7.5224825) with tilt (-4.2844558e-05 0.52458235 -1.3493514e-08) triclinic box = (0.095414345 0.012008678 0.024863917) to (25.430784 3.4573574 7.5224825) with tilt (-4.2844558e-05 0.52471311 -1.3493514e-08) triclinic box = (0.095414345 0.012008678 0.024863917) to (25.430784 3.4573574 7.5224825) with tilt (-4.2844558e-05 0.52471311 -1.3496877e-08) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18309938 estimated absolute RMS force accuracy = 1.6695372e-05 estimated relative force accuracy = 1.1594294e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 226 0.063571819 -13.528854 -13605.16 -14552.916 -13884.218 7.5575772 -522.6319 -1.8633206 -13.528854 -13605.16 -14552.916 -13884.218 7.5575772 -522.6319 -1.8633206 Loop time of 9.72e-07 on 1 procs for 0 steps with 72 atoms 205.8% 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 | | 9.72e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18102 ave 18102 max 18102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176258 ave 176258 max 176258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176258 Ave neighs/atom = 2448.0278 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095438121205480425102 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095438121205480425102 25.437121483696909507 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095438121205480425102 25.437121483696909507 y final 0.012011669970532807758 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095438121205480425102 25.437121483696909507 y final 0.012011669970532807758 3.4582189266851584009 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095438121205480425102 25.437121483696909507 y final 0.012011669970532807758 3.4582189266851584009 z final 0.024870112440761066308 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095438121205480425102 25.437121483696909507 y final 0.012011669970532807758 3.4582189266851584009 z final 0.024870112440761066308 7.5243569971629007398 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095438121205480425102 25.437121483696909507 y final 0.012011669970532807758 3.4582189266851584009 z final 0.024870112440761066308 7.5243569971629007398 xy final -4.2855234029874569748e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095438121205480425102 25.437121483696909507 y final 0.012011669970532807758 3.4582189266851584009 z final 0.024870112440761066308 7.5243569971629007398 xy final -4.2855234029874569748e-05 xz final 0.5248438584364245596 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095438121205480425102 25.437121483696909507 y final 0.012011669970532807758 3.4582189266851584009 z final 0.024870112440761066308 7.5243569971629007398 xy final -4.2855234029874569748e-05 xz final 0.5248438584364245596 yz final -1.3500240421593775533e-08 remap Changing box ... triclinic box = (0.095438121 0.012008678 0.024863917) to (25.437121 3.4573574 7.5224825) with tilt (-4.2844558e-05 0.52471311 -1.3496877e-08) triclinic box = (0.095438121 0.01201167 0.024863917) to (25.437121 3.4582189 7.5224825) with tilt (-4.2844558e-05 0.52471311 -1.3496877e-08) triclinic box = (0.095438121 0.01201167 0.024870112) to (25.437121 3.4582189 7.524357) with tilt (-4.2844558e-05 0.52471311 -1.3496877e-08) triclinic box = (0.095438121 0.01201167 0.024870112) to (25.437121 3.4582189 7.524357) with tilt (-4.2855234e-05 0.52471311 -1.3496877e-08) triclinic box = (0.095438121 0.01201167 0.024870112) to (25.437121 3.4582189 7.524357) with tilt (-4.2855234e-05 0.52484386 -1.3496877e-08) triclinic box = (0.095438121 0.01201167 0.024870112) to (25.437121 3.4582189 7.524357) with tilt (-4.2855234e-05 0.52484386 -1.350024e-08) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18309683 estimated absolute RMS force accuracy = 1.6693777e-05 estimated relative force accuracy = 1.1593186e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 226 0.068317067 -13.528792 -14599.938 -15732.479 -14937.173 7.6226093 -553.23665 -1.8885575 -13.528792 -14599.938 -15732.479 -14937.173 7.6226093 -553.23665 -1.8885575 Loop time of 9.62e-07 on 1 procs for 0 steps with 72 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18102 ave 18102 max 18102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175856 ave 175856 max 175856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175856 Ave neighs/atom = 2442.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095461897518685570607 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095461897518685570607 25.443458584216013918 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095461897518685570607 25.443458584216013918 y final 0.012014662414471653784 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095461897518685570607 25.443458584216013918 y final 0.012014662414471653784 3.4590804660291252226 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095461897518685570607 25.443458584216013918 y final 0.012014662414471653784 3.4590804660291252226 z final 0.02487630828342193845 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095461897518685570607 25.443458584216013918 y final 0.012014662414471653784 3.4590804660291252226 z final 0.02487630828342193845 7.5262315255627907362 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095461897518685570607 25.443458584216013918 y final 0.012014662414471653784 3.4590804660291252226 z final 0.02487630828342193845 7.5262315255627907362 xy final -4.2865910470838652316e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095461897518685570607 25.443458584216013918 y final 0.012014662414471653784 3.4590804660291252226 z final 0.02487630828342193845 7.5262315255627907362 xy final -4.2865910470838652316e-05 xz final 0.52497461176438575681 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095461897518685570607 25.443458584216013918 y final 0.012014662414471653784 3.4590804660291252226 z final 0.02487630828342193845 7.5262315255627907362 xy final -4.2865910470838652316e-05 xz final 0.52497461176438575681 yz final -1.3503603710189089109e-08 remap Changing box ... triclinic box = (0.095461898 0.01201167 0.024870112) to (25.443459 3.4582189 7.524357) with tilt (-4.2855234e-05 0.52484386 -1.350024e-08) triclinic box = (0.095461898 0.012014662 0.024870112) to (25.443459 3.4590805 7.524357) with tilt (-4.2855234e-05 0.52484386 -1.350024e-08) triclinic box = (0.095461898 0.012014662 0.024876308) to (25.443459 3.4590805 7.5262315) with tilt (-4.2855234e-05 0.52484386 -1.350024e-08) triclinic box = (0.095461898 0.012014662 0.024876308) to (25.443459 3.4590805 7.5262315) with tilt (-4.286591e-05 0.52484386 -1.350024e-08) triclinic box = (0.095461898 0.012014662 0.024876308) to (25.443459 3.4590805 7.5262315) with tilt (-4.286591e-05 0.52497461 -1.350024e-08) triclinic box = (0.095461898 0.012014662 0.024876308) to (25.443459 3.4590805 7.5262315) with tilt (-4.286591e-05 0.52497461 -1.3503604e-08) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18309428 estimated absolute RMS force accuracy = 1.6692183e-05 estimated relative force accuracy = 1.159208e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 226 0.073062341 -13.52873 -15592.925 -16908.651 -15987.206 7.5689405 -584.13871 -1.8646748 -13.52873 -15592.925 -16908.651 -15987.206 7.5689405 -584.13871 -1.8646748 Loop time of 8.32e-07 on 1 procs for 0 steps with 72 atoms 360.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18102 ave 18102 max 18102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175660 ave 175660 max 175660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175660 Ave neighs/atom = 2439.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.09548567383189072999 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.09548567383189072999 25.449795684735121881 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.09548567383189072999 25.449795684735121881 y final 0.012017654858410501545 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.09548567383189072999 25.449795684735121881 y final 0.012017654858410501545 3.4599420053730929325 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.09548567383189072999 25.449795684735121881 y final 0.012017654858410501545 3.4599420053730929325 z final 0.02488250412608281753 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.09548567383189072999 25.449795684735121881 y final 0.012017654858410501545 3.4599420053730929325 z final 0.02488250412608281753 7.528106053962682509 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.09548567383189072999 25.449795684735121881 y final 0.012017654858410501545 3.4599420053730929325 z final 0.02488250412608281753 7.528106053962682509 xy final -4.2876586911802755213e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.09548567383189072999 25.449795684735121881 y final 0.012017654858410501545 3.4599420053730929325 z final 0.02488250412608281753 7.528106053962682509 xy final -4.2876586911802755213e-05 xz final 0.52510536509234695401 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.09548567383189072999 25.449795684735121881 y final 0.012017654858410501545 3.4599420053730929325 z final 0.02488250412608281753 7.528106053962682509 xy final -4.2876586911802755213e-05 xz final 0.52510536509234695401 yz final -1.350696699878440434e-08 remap Changing box ... triclinic box = (0.095485674 0.012014662 0.024876308) to (25.449796 3.4590805 7.5262315) with tilt (-4.286591e-05 0.52497461 -1.3503604e-08) triclinic box = (0.095485674 0.012017655 0.024876308) to (25.449796 3.459942 7.5262315) with tilt (-4.286591e-05 0.52497461 -1.3503604e-08) triclinic box = (0.095485674 0.012017655 0.024882504) to (25.449796 3.459942 7.5281061) with tilt (-4.286591e-05 0.52497461 -1.3503604e-08) triclinic box = (0.095485674 0.012017655 0.024882504) to (25.449796 3.459942 7.5281061) with tilt (-4.2876587e-05 0.52497461 -1.3503604e-08) triclinic box = (0.095485674 0.012017655 0.024882504) to (25.449796 3.459942 7.5281061) with tilt (-4.2876587e-05 0.52510537 -1.3503604e-08) triclinic box = (0.095485674 0.012017655 0.024882504) to (25.449796 3.459942 7.5281061) with tilt (-4.2876587e-05 0.52510537 -1.3506967e-08) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18309173 estimated absolute RMS force accuracy = 1.6690591e-05 estimated relative force accuracy = 1.1590974e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 226 0.077799083 -13.528653 -16581.432 -18079.332 -17032.04 7.6221039 -615.3546 -1.894987 -13.528653 -16581.432 -18079.332 -17032.04 7.6221039 -615.3546 -1.894987 Loop time of 7.41e-07 on 1 procs for 0 steps with 72 atoms 269.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18102 ave 18102 max 18102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175510 ave 175510 max 175510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175510 Ave neighs/atom = 2437.6389 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095509450145095889373 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095509450145095889373 25.456132785254233397 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095509450145095889373 25.456132785254233397 y final 0.012020647302349349306 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095509450145095889373 25.456132785254233397 y final 0.012020647302349349306 3.4608035447170606425 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095509450145095889373 25.456132785254233397 y final 0.012020647302349349306 3.4608035447170606425 z final 0.024888699968743696611 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095509450145095889373 25.456132785254233397 y final 0.012020647302349349306 3.4608035447170606425 z final 0.024888699968743696611 7.5299805823625742818 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095509450145095889373 25.456132785254233397 y final 0.012020647302349349306 3.4608035447170606425 z final 0.024888699968743696611 7.5299805823625742818 xy final -4.2887263352766851333e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095509450145095889373 25.456132785254233397 y final 0.012020647302349349306 3.4608035447170606425 z final 0.024888699968743696611 7.5299805823625742818 xy final -4.2887263352766851333e-05 xz final 0.52523611842030826224 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095509450145095889373 25.456132785254233397 y final 0.012020647302349349306 3.4608035447170606425 z final 0.024888699968743696611 7.5299805823625742818 xy final -4.2887263352766851333e-05 xz final 0.52523611842030826224 yz final -1.3510330287379721225e-08 remap Changing box ... triclinic box = (0.09550945 0.012017655 0.024882504) to (25.456133 3.459942 7.5281061) with tilt (-4.2876587e-05 0.52510537 -1.3506967e-08) triclinic box = (0.09550945 0.012020647 0.024882504) to (25.456133 3.4608035 7.5281061) with tilt (-4.2876587e-05 0.52510537 -1.3506967e-08) triclinic box = (0.09550945 0.012020647 0.0248887) to (25.456133 3.4608035 7.5299806) with tilt (-4.2876587e-05 0.52510537 -1.3506967e-08) triclinic box = (0.09550945 0.012020647 0.0248887) to (25.456133 3.4608035 7.5299806) with tilt (-4.2887263e-05 0.52510537 -1.3506967e-08) triclinic box = (0.09550945 0.012020647 0.0248887) to (25.456133 3.4608035 7.5299806) with tilt (-4.2887263e-05 0.52523612 -1.3506967e-08) triclinic box = (0.09550945 0.012020647 0.0248887) to (25.456133 3.4608035 7.5299806) with tilt (-4.2887263e-05 0.52523612 -1.351033e-08) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18308918 estimated absolute RMS force accuracy = 1.6689001e-05 estimated relative force accuracy = 1.1589869e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 226 0.082519454 -13.52858 -17567.371 -19247.978 -18076.038 7.6075797 -646.71453 -1.886031 -13.52858 -17567.371 -19247.978 -18076.038 7.6075797 -646.71453 -1.886031 Loop time of 6.51e-07 on 1 procs for 0 steps with 72 atoms 153.6% 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 | | 6.51e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18102 ave 18102 max 18102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175382 ave 175382 max 175382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175382 Ave neighs/atom = 2435.8611 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095533226458301021 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095533226458301021 25.462469885773337808 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095533226458301021 25.462469885773337808 y final 0.012023639746288195332 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095533226458301021 25.462469885773337808 y final 0.012023639746288195332 3.4616650840610274642 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095533226458301021 25.462469885773337808 y final 0.012023639746288195332 3.4616650840610274642 z final 0.024894895811404572222 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095533226458301021 25.462469885773337808 y final 0.012023639746288195332 3.4616650840610274642 z final 0.024894895811404572222 7.5318551107624642782 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095533226458301021 25.462469885773337808 y final 0.012023639746288195332 3.4616650840610274642 z final 0.024894895811404572222 7.5318551107624642782 xy final -4.2897939793730940677e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095533226458301021 25.462469885773337808 y final 0.012023639746288195332 3.4616650840610274642 z final 0.024894895811404572222 7.5318551107624642782 xy final -4.2897939793730940677e-05 xz final 0.52536687174826945945 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095533226458301021 25.462469885773337808 y final 0.012023639746288195332 3.4616650840610274642 z final 0.024894895811404572222 7.5318551107624642782 xy final -4.2897939793730940677e-05 xz final 0.52536687174826945945 yz final -1.3513693575975033146e-08 remap Changing box ... triclinic box = (0.095533226 0.012020647 0.0248887) to (25.46247 3.4608035 7.5299806) with tilt (-4.2887263e-05 0.52523612 -1.351033e-08) triclinic box = (0.095533226 0.01202364 0.0248887) to (25.46247 3.4616651 7.5299806) with tilt (-4.2887263e-05 0.52523612 -1.351033e-08) triclinic box = (0.095533226 0.01202364 0.024894896) to (25.46247 3.4616651 7.5318551) with tilt (-4.2887263e-05 0.52523612 -1.351033e-08) triclinic box = (0.095533226 0.01202364 0.024894896) to (25.46247 3.4616651 7.5318551) with tilt (-4.289794e-05 0.52523612 -1.351033e-08) triclinic box = (0.095533226 0.01202364 0.024894896) to (25.46247 3.4616651 7.5318551) with tilt (-4.289794e-05 0.52536687 -1.351033e-08) triclinic box = (0.095533226 0.01202364 0.024894896) to (25.46247 3.4616651 7.5318551) with tilt (-4.289794e-05 0.52536687 -1.3513694e-08) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18308663 estimated absolute RMS force accuracy = 1.6687411e-05 estimated relative force accuracy = 1.1588766e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 226 0.087222544 -13.528501 -18549.866 -20412.786 -19115.363 7.606056 -677.46896 -1.883532 -13.528501 -18549.866 -20412.786 -19115.363 7.606056 -677.46896 -1.883532 Loop time of 6.42e-07 on 1 procs for 0 steps with 72 atoms 311.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.42e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18035 ave 18035 max 18035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175258 ave 175258 max 175258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175258 Ave neighs/atom = 2434.1389 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095557002771506180383 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095557002771506180383 25.468806986292445771 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095557002771506180383 25.468806986292445771 y final 0.012026632190227043093 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095557002771506180383 25.468806986292445771 y final 0.012026632190227043093 3.4625266234049951741 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095557002771506180383 25.468806986292445771 y final 0.012026632190227043093 3.4625266234049951741 z final 0.024901091654065451303 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095557002771506180383 25.468806986292445771 y final 0.012026632190227043093 3.4625266234049951741 z final 0.024901091654065451303 7.533729639162356051 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095557002771506180383 25.468806986292445771 y final 0.012026632190227043093 3.4625266234049951741 z final 0.024901091654065451303 7.533729639162356051 xy final -4.2908616234695036798e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095557002771506180383 25.468806986292445771 y final 0.012026632190227043093 3.4625266234049951741 z final 0.024901091654065451303 7.533729639162356051 xy final -4.2908616234695036798e-05 xz final 0.52549762507623076768 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095557002771506180383 25.468806986292445771 y final 0.012026632190227043093 3.4625266234049951741 z final 0.024901091654065451303 7.533729639162356051 xy final -4.2908616234695036798e-05 xz final 0.52549762507623076768 yz final -1.3517056864570350031e-08 remap Changing box ... triclinic box = (0.095557003 0.01202364 0.024894896) to (25.468807 3.4616651 7.5318551) with tilt (-4.289794e-05 0.52536687 -1.3513694e-08) triclinic box = (0.095557003 0.012026632 0.024894896) to (25.468807 3.4625266 7.5318551) with tilt (-4.289794e-05 0.52536687 -1.3513694e-08) triclinic box = (0.095557003 0.012026632 0.024901092) to (25.468807 3.4625266 7.5337296) with tilt (-4.289794e-05 0.52536687 -1.3513694e-08) triclinic box = (0.095557003 0.012026632 0.024901092) to (25.468807 3.4625266 7.5337296) with tilt (-4.2908616e-05 0.52536687 -1.3513694e-08) triclinic box = (0.095557003 0.012026632 0.024901092) to (25.468807 3.4625266 7.5337296) with tilt (-4.2908616e-05 0.52549763 -1.3513694e-08) triclinic box = (0.095557003 0.012026632 0.024901092) to (25.468807 3.4625266 7.5337296) with tilt (-4.2908616e-05 0.52549763 -1.3517057e-08) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18308408 estimated absolute RMS force accuracy = 1.6685824e-05 estimated relative force accuracy = 1.1587663e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 226 0.091931327 -13.528419 -19530.527 -21574.05 -20150.455 7.597464 -707.78512 -1.9110242 -13.528419 -19530.527 -21574.05 -20150.455 7.597464 -707.78512 -1.9110242 Loop time of 6.41e-07 on 1 procs for 0 steps with 72 atoms 468.0% 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17968 ave 17968 max 17968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175112 ave 175112 max 175112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175112 Ave neighs/atom = 2432.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095580779084711325888 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095580779084711325888 25.475144086811550181 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095580779084711325888 25.475144086811550181 y final 0.012029624634165889119 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095580779084711325888 25.475144086811550181 y final 0.012029624634165889119 3.4633881627489619959 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095580779084711325888 25.475144086811550181 y final 0.012029624634165889119 3.4633881627489619959 z final 0.024907287496726323445 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095580779084711325888 25.475144086811550181 y final 0.012029624634165889119 3.4633881627489619959 z final 0.024907287496726323445 7.5356041675622460474 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095580779084711325888 25.475144086811550181 y final 0.012029624634165889119 3.4633881627489619959 z final 0.024907287496726323445 7.5356041675622460474 xy final -4.2919292675659126142e-05 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095580779084711325888 25.475144086811550181 y final 0.012029624634165889119 3.4633881627489619959 z final 0.024907287496726323445 7.5356041675622460474 xy final -4.2919292675659126142e-05 xz final 0.52562837840419196489 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.095580779084711325888 25.475144086811550181 y final 0.012029624634165889119 3.4633881627489619959 z final 0.024907287496726323445 7.5356041675622460474 xy final -4.2919292675659126142e-05 xz final 0.52562837840419196489 yz final -1.3520420153165661953e-08 remap Changing box ... triclinic box = (0.095580779 0.012026632 0.024901092) to (25.475144 3.4625266 7.5337296) with tilt (-4.2908616e-05 0.52549763 -1.3517057e-08) triclinic box = (0.095580779 0.012029625 0.024901092) to (25.475144 3.4633882 7.5337296) with tilt (-4.2908616e-05 0.52549763 -1.3517057e-08) triclinic box = (0.095580779 0.012029625 0.024907287) to (25.475144 3.4633882 7.5356042) with tilt (-4.2908616e-05 0.52549763 -1.3517057e-08) triclinic box = (0.095580779 0.012029625 0.024907287) to (25.475144 3.4633882 7.5356042) with tilt (-4.2919293e-05 0.52549763 -1.3517057e-08) triclinic box = (0.095580779 0.012029625 0.024907287) to (25.475144 3.4633882 7.5356042) with tilt (-4.2919293e-05 0.52562838 -1.3517057e-08) triclinic box = (0.095580779 0.012029625 0.024907287) to (25.475144 3.4633882 7.5356042) with tilt (-4.2919293e-05 0.52562838 -1.352042e-08) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18308153 estimated absolute RMS force accuracy = 1.6684237e-05 estimated relative force accuracy = 1.1586562e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 226 0.096628694 -13.528323 -20506.368 -22730.282 -21184.326 7.6030614 -738.54522 -1.877136 -13.528323 -20506.368 -22730.282 -21184.326 7.6030614 -738.54522 -1.877136 Loop time of 7.72e-07 on 1 procs for 0 steps with 72 atoms 259.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17968 ave 17968 max 17968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174948 ave 174948 max 174948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174948 Ave neighs/atom = 2429.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 282.77642907943913997 found at scale 1 at step number 0 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 0.095105252820608290887 $(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 0.095105252820608290887 25.348402076429405128 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 0.095105252820608290887 25.348402076429405128 y final 0.011969775755388946045 $(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 0.095105252820608290887 25.348402076429405128 y final 0.011969775755388946045 3.4461573758696144587 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 0.095105252820608290887 25.348402076429405128 y final 0.011969775755388946045 3.4461573758696144587 z final 0.024783370643508783465 $(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 0.095105252820608290887 25.348402076429405128 y final 0.011969775755388946045 3.4461573758696144587 z final 0.024783370643508783465 7.4981135995644248027 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 0.095105252820608290887 25.348402076429405128 y final 0.011969775755388946045 3.4461573758696144587 z final 0.024783370643508783465 7.4981135995644248027 xy final -4.2705763856377244392e-05 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0.095105252820608290887 25.348402076429405128 y final 0.011969775755388946045 3.4461573758696144587 z final 0.024783370643508783465 7.4981135995644248027 xy final -4.2705763856377244392e-05 xz final 0.52301331184496713256 yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0.095105252820608290887 25.348402076429405128 y final 0.011969775755388946045 3.4461573758696144587 z final 0.024783370643508783465 7.4981135995644248027 xy final -4.2705763856377244392e-05 xz final 0.52301331184496713256 yz final -1.3453154381259367268e-08 remap Changing box ... triclinic box = (0.095105253 0.012029625 0.024907287) to (25.348402 3.4633882 7.5356042) with tilt (-4.2919293e-05 0.52562838 -1.352042e-08) triclinic box = (0.095105253 0.011969776 0.024907287) to (25.348402 3.4461574 7.5356042) with tilt (-4.2919293e-05 0.52562838 -1.352042e-08) triclinic box = (0.095105253 0.011969776 0.024783371) to (25.348402 3.4461574 7.4981136) with tilt (-4.2919293e-05 0.52562838 -1.352042e-08) triclinic box = (0.095105253 0.011969776 0.024783371) to (25.348402 3.4461574 7.4981136) with tilt (-4.2705764e-05 0.52562838 -1.352042e-08) triclinic box = (0.095105253 0.011969776 0.024783371) to (25.348402 3.4461574 7.4981136) with tilt (-4.2705764e-05 0.52301331 -1.352042e-08) triclinic box = (0.095105253 0.011969776 0.024783371) to (25.348402 3.4461574 7.4981136) with tilt (-4.2705764e-05 0.52301331 -1.3453154e-08) # 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) = 0.1831326 estimated absolute RMS force accuracy = 1.6716242e-05 estimated relative force accuracy = 1.1608788e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 35.43 | 35.43 | 35.43 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 226 0 -13.529237 -373.29797 1115.8475 105.77974 7.51125 -114.56079 -1.8925337 -13.529237 -373.29797 1115.8475 105.77974 7.51125 -114.56079 -1.8925337 229 0 -13.529238 -374.75222 707.51046 -15.208513 50.832417 -13.088462 -0.72755354 -13.529238 -374.75222 707.51046 -15.208513 50.832417 -13.088462 -0.72755354 Loop time of 0.108262 on 1 procs for 3 steps with 72 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5292366199533 -13.5292375189316 -13.5292375189316 Force two-norm initial, final = 0.50313572 0.35805006 Force max component initial, final = 0.45138877 0.28619277 Final line search alpha, max atom move = 4.7450664e-06 1.3580037e-06 Iterations, force evaluations = 3 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10094 | 0.10094 | 0.10094 | 0.0 | 93.24 Bond | 1.8025e-05 | 1.8025e-05 | 1.8025e-05 | 0.0 | 0.02 Kspace | 0.00039478 | 0.00039478 | 0.00039478 | 0.0 | 0.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028104 | 0.0028104 | 0.0028104 | 0.0 | 2.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.088e-05 | 1.088e-05 | 1.088e-05 | 0.0 | 0.01 Other | | 0.004088 | | | 3.78 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18382 ave 18382 max 18382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 178028 ave 178028 max 178028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178028 Ave neighs/atom = 2472.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.010000000000000000208 10000 700000 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18313225 estimated absolute RMS force accuracy = 1.6716018e-05 estimated relative force accuracy = 1.1608632e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 33.18 | 33.18 | 33.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 229 0.0047231723 -13.529238 -375.65007 707.51009 -16.370084 50.838002 -12.30646 -0.73396203 -13.529238 -375.65007 707.51009 -16.370084 50.838002 -12.30646 -0.73396203 267 0.0019621783 -13.529239 -378.89325 859.98093 -36.423867 38.428646 -92.4455 -10.897471 -13.529239 -378.89325 859.98093 -36.423867 38.428646 -92.4455 -10.897471 Loop time of 0.244838 on 1 procs for 38 steps with 72 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.5292375191346 -13.5292390155372 -13.529238717246 Force two-norm initial, final = 0.020533061 0.0099909516 Force max component initial, final = 0.0047231723 0.0019621783 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 38 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23649 | 0.23649 | 0.23649 | 0.0 | 96.59 Bond | 3.681e-05 | 3.681e-05 | 3.681e-05 | 0.0 | 0.02 Kspace | 0.00091494 | 0.00091494 | 0.00091494 | 0.0 | 0.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068089 | 0.0068089 | 0.0068089 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005877 | | | 0.24 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18382 ave 18382 max 18382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 178106 ave 178106 max 178106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178106 Ave neighs/atom = 2473.6944 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" jump SELF break print "======================================" ====================================== print "Relaxed a = (${delx_A}, 0.0, 0.0) Angstrom" Relaxed a = (25.2518686632181, 0.0, 0.0) Angstrom print "Relaxed b = (${xy_A}, ${dely_A}, 0.0) Angstrom" Relaxed b = (-0.000204757341178266, 3.43470272825424, 0.0) Angstrom print "Relaxed c = (${xz_A}, ${yz_A}, ${delz_A}) Angstrom" Relaxed c = (0.522020671927496, -5.37587609878326e-07, 7.47340719630638) Angstrom print "Energy per atom = ${E_eV} eV/atom" Energy per atom = -13.529238717246 eV/atom print "======================================" ====================================== print "${delx_A}" file ${resultsfile} print "${delx_A}" file output/lammps_results0.txt 25.2518686632181 print "${dely_A}" append ${resultsfile} print "${dely_A}" append output/lammps_results0.txt 3.43470272825424 print "${delz_A}" append ${resultsfile} print "${delz_A}" append output/lammps_results0.txt 7.47340719630638 print "${xy_A}" append ${resultsfile} print "${xy_A}" append output/lammps_results0.txt -0.000204757341178266 print "${xz_A}" append ${resultsfile} print "${xz_A}" append output/lammps_results0.txt 0.522020671927496 print "${yz_A}" append ${resultsfile} print "${yz_A}" append output/lammps_results0.txt -5.37587609878326e-07 print "${E_eV}" append ${resultsfile} print "${E_eV}" append output/lammps_results0.txt -13.529238717246 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) = 0.18313225 estimated absolute RMS force accuracy = 1.6716018e-05 estimated relative force accuracy = 1.1608632e-06 KSpace vectors: actual max1d max3d = 26 6 1098 kxmax kymax kzmax = 6 1 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Total wall time: 0:00:04