# 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: /mmfs1/scratch/bwaters2/bwaters/job-2eba43f1-0ac3-482b-8e65-518b078bd7eb-007-05f2182a-5a91-4733-a9bd-2a67c47d4918/TE_816421242166_000-and-SM_579243392924_000-1709929943/staged_job_files/repository/mo # 3: /home/bwaters2/.kim-api/2.3.0+GNU.GNU.GNU.2024-03-08-19-40-46/portable-models-dir # 4: /usr/local/lib/kim-api/portable-models #=== KIM is looking for 'Simulator Models' in these directories === # 1: . # 2: /mmfs1/scratch/bwaters2/bwaters/job-2eba43f1-0ac3-482b-8e65-518b078bd7eb-007-05f2182a-5a91-4733-a9bd-2a67c47d4918/TE_816421242166_000-and-SM_579243392924_000-1709929943/staged_job_files/repository/sm # 3: /home/bwaters2/.kim-api/2.3.0+GNU.GNU.GNU.2024-03-08-19-40-46/simulator-models-dir # 4: /usr/local/lib/kim-api/simulator-models #=== BEGIN kim init ========================================== # Using KIM Simulator Model : Sim_LAMMPS_CoreShell_MitchellFincham_1993_MgO__SM_579243392924_000 # For Simulator : LAMMPS 28 Mar 2023 - Update 1 # Running on : LAMMPS 2 Aug 2023 # # Conversion factors from metal to metal: variable _u_mass internal 1.000000000000e+00 variable _u_distance internal 1.000000000000e+00 variable _u_time internal 1.000000000000e+00 variable _u_energy internal 1.000000000000e+00 variable _u_velocity internal 1.000000000000e+00 variable _u_force internal 1.000000000000e+00 variable _u_torque internal 1.000000000000e+00 variable _u_temperature internal 1.000000000000e+00 variable _u_pressure internal 1.000000000000e+00 variable _u_viscosity internal 1.000000000000e+00 variable _u_charge internal 1.000000000000e+00 variable _u_dipole internal 1.000000000000e+00 variable _u_efield internal 1.000000000000e+00 variable _u_density internal 1.000000000000e+00 # units metal neighbor 2.0 bin # Angstroms timestep 1.0e-3 # picoseconds atom_style full neigh_modify one 4000 #=== END kim init ============================================ # Read and set up geometry, topology and model print "==============================================================" ============================================================== print "Input datafile = ${datafile}" Input datafile = input0.dat print "==============================================================" ============================================================== read_data ${datafile} read_data input0.dat Reading data file ... orthogonal box = (0 0 0) to (4.253 4.253 4.253) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading bond labelmap ... reading atoms ... 12 atoms scanning bonds ... 1 = max bonds/atom reading bonds ... 4 bonds Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 1 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.000 seconds read_data CPU = 0.003 seconds change_box all triclinic Changing box ... triclinic box = (0 0 0) to (4.253 4.253 4.253) with tilt (0 0 0) kim interactions fixed_types #=== BEGIN kim interactions ================================== variable kim_update equal 0 variable kim_periodic equal 1 comm_modify vel yes bond_style harmonic if "${kim_periodic} != 0" then "pair_style born/coul/long/cs 20.0 20.0" pair_style born/coul/long/cs 20.0 20.0 if "${kim_periodic} != 0" then "kspace_style ewald 1.0e-6" kspace_style ewald 1.0e-6 if "${kim_periodic} == 0" then "kspace_style none" if "${kim_periodic} == 2" then "kspace_modify slab 3.0" if "${kim_periodic} == 0" then "variable kim_cutoff equal ((lx+xy+xz)^2+(ly+yz)^2+(lz)^2)^(1/2)" if "${kim_periodic} == 0" then "pair_style born/coul/dsf/cs 0.1 20.0 ${kim_cutoff}" include /tmp/kim-shared-library-parameter-file-directory-XXXXXXojEyvU/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 ... 4 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 ... 4 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 ... 4 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 4.2530000000000001137 variable ylo_orig string $(ylo) variable ylo_orig string 0 variable yhi_orig string $(yhi) variable yhi_orig string 4.2530000000000001137 variable zlo_orig string $(zlo) variable zlo_orig string 0 variable zhi_orig string $(zhi) variable zhi_orig string 4.2530000000000001137 variable xy_orig string $(xy) variable xy_orig string 0 variable xz_orig string $(xz) variable xz_orig string 0 variable yz_orig string $(yz) variable yz_orig string 0 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2317350000000004684 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2317350000000004684 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 4.2317350000000004684 y final 0 4.2317350000000004684 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2317350000000004684 y final 0 4.2317350000000004684 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 4.2317350000000004684 y final 0 4.2317350000000004684 z final 0 4.2317350000000004684 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2317350000000004684 y final 0 4.2317350000000004684 z final 0 4.2317350000000004684 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2317350000000004684 y final 0 4.2317350000000004684 z final 0 4.2317350000000004684 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2317350000000004684 y final 0 4.2317350000000004684 z final 0 4.2317350000000004684 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (4.231735 4.253 4.253) with tilt (0 0 0) triclinic box = (0 0 0) to (4.231735 4.231735 4.253) with tilt (0 0 0) triclinic box = (0 0 0) to (4.231735 4.231735 4.231735) with tilt (0 0 0) triclinic box = (0 0 0) to (4.231735 4.231735 4.231735) with tilt (0 0 0) triclinic box = (0 0 0) to (4.231735 4.231735 4.231735) with tilt (0 0 0) triclinic box = (0 0 0) to (4.231735 4.231735 4.231735) with tilt (0 0 0) run 0 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 @Article{tadmor:elliott:2011, author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker}, title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels}, journal = {{JOM}}, year = 2011, volume = 63, number = 17, pages = {17}, doi = {10.1007/s11837-011-0102-6} } - OpenKIM potential: https://openkim.org/cite/SM_579243392924_000#item-citation CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433842 estimated absolute RMS force accuracy = 1.7637631e-05 estimated relative force accuracy = 1.2248657e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 22 ghost atom cutoff = 22 binsize = 11, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair born/coul/long/cs, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/tri bin: standard Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6093377e-13 -13.664752 -11423.68 -11423.68 -11423.68 4.459657e-11 8.5407338e-09 8.7833814e-09 -13.664752 -11423.68 -11423.68 -11423.68 4.459657e-11 8.5407338e-09 8.7833814e-09 Loop time of 1.653e-06 on 1 procs for 0 steps with 12 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.653e-06 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 3543.3333 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)" variable minpress string $(abs(press)) variable minpress string 11423.680087475997425 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 4.2327982500000000954 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2327982500000000954 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 4.2327982500000000954 y final 0 4.2327982500000000954 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2327982500000000954 y final 0 4.2327982500000000954 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 4.2327982500000000954 y final 0 4.2327982500000000954 z final 0 4.2327982500000000954 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2327982500000000954 y final 0 4.2327982500000000954 z final 0 4.2327982500000000954 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2327982500000000954 y final 0 4.2327982500000000954 z final 0 4.2327982500000000954 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2327982500000000954 y final 0 4.2327982500000000954 z final 0 4.2327982500000000954 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (4.2327983 4.231735 4.231735) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2327983 4.2327983 4.231735) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2327983 4.2327983 4.2327983) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2327983 4.2327983 4.2327983) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2327983 4.2327983 4.2327983) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2327983 4.2327983 4.2327983) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433587 estimated absolute RMS force accuracy = 1.7635858e-05 estimated relative force accuracy = 1.2247425e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 5.5899729e-14 -13.6647 -13137.746 -13137.746 -13137.746 2.4037068e-10 1.8715668e-09 1.588504e-09 -13.6647 -13137.746 -13137.746 -13137.746 2.4037068e-10 1.8715668e-09 1.588504e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 12 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 3543.3333 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 4.2338615000000006106 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2338615000000006106 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 4.2338615000000006106 y final 0 4.2338615000000006106 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2338615000000006106 y final 0 4.2338615000000006106 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 4.2338615000000006106 y final 0 4.2338615000000006106 z final 0 4.2338615000000006106 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2338615000000006106 y final 0 4.2338615000000006106 z final 0 4.2338615000000006106 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2338615000000006106 y final 0 4.2338615000000006106 z final 0 4.2338615000000006106 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2338615000000006106 y final 0 4.2338615000000006106 z final 0 4.2338615000000006106 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (4.2338615 4.2327983 4.2327983) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2338615 4.2338615 4.2327983) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2338615 4.2338615 4.2338615) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2338615 4.2338615 4.2338615) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2338615 4.2338615 4.2338615) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2338615 4.2338615 4.2338615) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433331 estimated absolute RMS force accuracy = 1.7634092e-05 estimated relative force accuracy = 1.2246199e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.0258461e-13 -13.664656 -14845.393 -14845.393 -14845.393 -3.7709539e-10 -1.0334098e-08 -1.0818465e-08 -13.664656 -14845.393 -14845.393 -14845.393 -3.7709539e-10 -1.0334098e-08 -1.0818465e-08 Loop time of 6.51e-07 on 1 procs for 0 steps with 12 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: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 3543.3333 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 4.2349247500000002375 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2349247500000002375 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 4.2349247500000002375 y final 0 4.2349247500000002375 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2349247500000002375 y final 0 4.2349247500000002375 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 4.2349247500000002375 y final 0 4.2349247500000002375 z final 0 4.2349247500000002375 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2349247500000002375 y final 0 4.2349247500000002375 z final 0 4.2349247500000002375 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2349247500000002375 y final 0 4.2349247500000002375 z final 0 4.2349247500000002375 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2349247500000002375 y final 0 4.2349247500000002375 z final 0 4.2349247500000002375 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (4.2349248 4.2338615 4.2338615) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2349248 4.2349248 4.2338615) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2349248 4.2349248 4.2349248) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2349248 4.2349248 4.2349248) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2349248 4.2349248 4.2349248) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2349248 4.2349248 4.2349248) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433076 estimated absolute RMS force accuracy = 1.7632335e-05 estimated relative force accuracy = 1.2244979e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 6.2269634e-14 -13.664631 -16551.18 -16551.18 -16551.18 -1.3107333e-10 -6.138991e-09 -6.3375454e-09 -13.664631 -16551.18 -16551.18 -16551.18 -1.3107333e-10 -6.138991e-09 -6.3375454e-09 Loop time of 5.61e-07 on 1 procs for 0 steps with 12 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 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 4.2359879999999998645 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2359879999999998645 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 4.2359879999999998645 y final 0 4.2359879999999998645 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2359879999999998645 y final 0 4.2359879999999998645 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 4.2359879999999998645 y final 0 4.2359879999999998645 z final 0 4.2359879999999998645 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2359879999999998645 y final 0 4.2359879999999998645 z final 0 4.2359879999999998645 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2359879999999998645 y final 0 4.2359879999999998645 z final 0 4.2359879999999998645 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2359879999999998645 y final 0 4.2359879999999998645 z final 0 4.2359879999999998645 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (4.235988 4.2349248 4.2349248) with tilt (0 0 0) triclinic box = (0 0 0) to (4.235988 4.235988 4.2349248) with tilt (0 0 0) triclinic box = (0 0 0) to (4.235988 4.235988 4.235988) with tilt (0 0 0) triclinic box = (0 0 0) to (4.235988 4.235988 4.235988) with tilt (0 0 0) triclinic box = (0 0 0) to (4.235988 4.235988 4.235988) with tilt (0 0 0) triclinic box = (0 0 0) to (4.235988 4.235988 4.235988) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843282 estimated absolute RMS force accuracy = 1.7630586e-05 estimated relative force accuracy = 1.2243765e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.9052815e-13 -13.664559 -18246.742 -18246.742 -18246.742 -3.8011855e-10 8.1488621e-09 8.5067305e-09 -13.664559 -18246.742 -18246.742 -18246.742 -3.8011855e-10 8.1488621e-09 8.5067305e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 12 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 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 4.2370512500000003797 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2370512500000003797 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 4.2370512500000003797 y final 0 4.2370512500000003797 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2370512500000003797 y final 0 4.2370512500000003797 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 4.2370512500000003797 y final 0 4.2370512500000003797 z final 0 4.2370512500000003797 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2370512500000003797 y final 0 4.2370512500000003797 z final 0 4.2370512500000003797 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2370512500000003797 y final 0 4.2370512500000003797 z final 0 4.2370512500000003797 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2370512500000003797 y final 0 4.2370512500000003797 z final 0 4.2370512500000003797 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (4.2370513 4.235988 4.235988) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2370513 4.2370513 4.235988) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2370513 4.2370513 4.2370513) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2370513 4.2370513 4.2370513) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2370513 4.2370513 4.2370513) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2370513 4.2370513 4.2370513) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432565 estimated absolute RMS force accuracy = 1.7628846e-05 estimated relative force accuracy = 1.2242556e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.2405688e-13 -13.664497 -19938.51 -19938.51 -19938.51 -3.0363104e-10 1.0029755e-08 1.0009597e-08 -13.664497 -19938.51 -19938.51 -19938.51 -3.0363104e-10 1.0029755e-08 1.0009597e-08 Loop time of 4.4e-07 on 1 procs for 0 steps with 12 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 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 4.2381145000000000067 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2381145000000000067 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 4.2381145000000000067 y final 0 4.2381145000000000067 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2381145000000000067 y final 0 4.2381145000000000067 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 4.2381145000000000067 y final 0 4.2381145000000000067 z final 0 4.2381145000000000067 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2381145000000000067 y final 0 4.2381145000000000067 z final 0 4.2381145000000000067 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2381145000000000067 y final 0 4.2381145000000000067 z final 0 4.2381145000000000067 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2381145000000000067 y final 0 4.2381145000000000067 z final 0 4.2381145000000000067 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (4.2381145 4.2370513 4.2370513) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2381145 4.2381145 4.2370513) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2381145 4.2381145 4.2381145) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2381145 4.2381145 4.2381145) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2381145 4.2381145 4.2381145) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2381145 4.2381145 4.2381145) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843231 estimated absolute RMS force accuracy = 1.7627113e-05 estimated relative force accuracy = 1.2241353e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 7.5293938e-14 -13.664454 -21627.559 -21627.559 -21627.559 7.2066084e-10 -3.4477784e-09 -3.1279549e-09 -13.664454 -21627.559 -21627.559 -21627.559 7.2066084e-10 -3.4477784e-09 -3.1279549e-09 Loop time of 4.81e-07 on 1 procs for 0 steps with 12 atoms 415.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 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 4.2391777500000005219 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2391777500000005219 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 4.2391777500000005219 y final 0 4.2391777500000005219 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2391777500000005219 y final 0 4.2391777500000005219 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 4.2391777500000005219 y final 0 4.2391777500000005219 z final 0 4.2391777500000005219 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2391777500000005219 y final 0 4.2391777500000005219 z final 0 4.2391777500000005219 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2391777500000005219 y final 0 4.2391777500000005219 z final 0 4.2391777500000005219 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2391777500000005219 y final 0 4.2391777500000005219 z final 0 4.2391777500000005219 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (4.2391778 4.2381145 4.2381145) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2391778 4.2391778 4.2381145) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2391778 4.2391778 4.2391778) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2391778 4.2391778 4.2391778) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2391778 4.2391778 4.2391778) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2391778 4.2391778 4.2391778) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432055 estimated absolute RMS force accuracy = 1.7625389e-05 estimated relative force accuracy = 1.2240155e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.8128194e-13 -13.664376 -23305.916 -23305.916 -23305.916 1.2797325e-11 -1.3195577e-08 -1.2662438e-08 -13.664376 -23305.916 -23305.916 -23305.916 1.2797325e-11 -1.3195577e-08 -1.2662438e-08 Loop time of 4.51e-07 on 1 procs for 0 steps with 12 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 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 4.2402410000000001489 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2402410000000001489 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 4.2402410000000001489 y final 0 4.2402410000000001489 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2402410000000001489 y final 0 4.2402410000000001489 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 4.2402410000000001489 y final 0 4.2402410000000001489 z final 0 4.2402410000000001489 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2402410000000001489 y final 0 4.2402410000000001489 z final 0 4.2402410000000001489 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2402410000000001489 y final 0 4.2402410000000001489 z final 0 4.2402410000000001489 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2402410000000001489 y final 0 4.2402410000000001489 z final 0 4.2402410000000001489 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (4.240241 4.2391778 4.2391778) with tilt (0 0 0) triclinic box = (0 0 0) to (4.240241 4.240241 4.2391778) with tilt (0 0 0) triclinic box = (0 0 0) to (4.240241 4.240241 4.240241) with tilt (0 0 0) triclinic box = (0 0 0) to (4.240241 4.240241 4.240241) with tilt (0 0 0) triclinic box = (0 0 0) to (4.240241 4.240241 4.240241) with tilt (0 0 0) triclinic box = (0 0 0) to (4.240241 4.240241 4.240241) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.184318 estimated absolute RMS force accuracy = 1.7623674e-05 estimated relative force accuracy = 1.2238964e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.3809093e-13 -13.664279 -24921.1 -24921.1 -24921.1 -4.2045171e-11 -7.6129723e-09 -7.828236e-09 -13.664279 -24921.1 -24921.1 -24921.1 -4.2045171e-11 -7.6129723e-09 -7.828236e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 12 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 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 4.2413042499999997759 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2413042499999997759 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 4.2413042499999997759 y final 0 4.2413042499999997759 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2413042499999997759 y final 0 4.2413042499999997759 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 4.2413042499999997759 y final 0 4.2413042499999997759 z final 0 4.2413042499999997759 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2413042499999997759 y final 0 4.2413042499999997759 z final 0 4.2413042499999997759 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2413042499999997759 y final 0 4.2413042499999997759 z final 0 4.2413042499999997759 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2413042499999997759 y final 0 4.2413042499999997759 z final 0 4.2413042499999997759 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (4.2413042 4.240241 4.240241) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2413042 4.2413042 4.240241) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2413042 4.2413042 4.2413042) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2413042 4.2413042 4.2413042) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2413042 4.2413042 4.2413042) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2413042 4.2413042 4.2413042) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431544 estimated absolute RMS force accuracy = 1.7621967e-05 estimated relative force accuracy = 1.2237779e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 7.9034002e-14 -13.664206 -26591.529 -26591.529 -26591.529 4.3485532e-10 3.0198937e-09 3.3646029e-09 -13.664206 -26591.529 -26591.529 -26591.529 4.3485532e-10 3.0198937e-09 3.3646029e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 12 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 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 4.242367500000000291 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.242367500000000291 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 4.242367500000000291 y final 0 4.242367500000000291 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.242367500000000291 y final 0 4.242367500000000291 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 4.242367500000000291 y final 0 4.242367500000000291 z final 0 4.242367500000000291 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.242367500000000291 y final 0 4.242367500000000291 z final 0 4.242367500000000291 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.242367500000000291 y final 0 4.242367500000000291 z final 0 4.242367500000000291 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.242367500000000291 y final 0 4.242367500000000291 z final 0 4.242367500000000291 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (4.2423675 4.2413042 4.2413042) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2423675 4.2423675 4.2413042) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2423675 4.2423675 4.2423675) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2423675 4.2423675 4.2423675) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2423675 4.2423675 4.2423675) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2423675 4.2423675 4.2423675) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431289 estimated absolute RMS force accuracy = 1.7620269e-05 estimated relative force accuracy = 1.22366e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.9286283e-14 -13.664122 -28255.533 -28255.533 -28255.533 -4.0005524e-10 6.1017051e-10 -3.2085611e-10 -13.664122 -28255.533 -28255.533 -28255.533 -4.0005524e-10 6.1017051e-10 -3.2085611e-10 Loop time of 4.3e-07 on 1 procs for 0 steps with 12 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 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 4.243430749999999918 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.243430749999999918 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 4.243430749999999918 y final 0 4.243430749999999918 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.243430749999999918 y final 0 4.243430749999999918 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 4.243430749999999918 y final 0 4.243430749999999918 z final 0 4.243430749999999918 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.243430749999999918 y final 0 4.243430749999999918 z final 0 4.243430749999999918 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.243430749999999918 y final 0 4.243430749999999918 z final 0 4.243430749999999918 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.243430749999999918 y final 0 4.243430749999999918 z final 0 4.243430749999999918 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (4.2434307 4.2423675 4.2423675) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2434307 4.2434307 4.2423675) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2434307 4.2434307 4.2434307) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2434307 4.2434307 4.2434307) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2434307 4.2434307 4.2434307) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2434307 4.2434307 4.2434307) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431035 estimated absolute RMS force accuracy = 1.761858e-05 estimated relative force accuracy = 1.2235426e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 7.1664896e-14 -13.664038 -29916.492 -29916.492 -29916.492 9.9709981e-11 -2.8318599e-09 -2.3870129e-09 -13.664038 -29916.492 -29916.492 -29916.492 9.9709981e-11 -2.8318599e-09 -2.3870129e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 12 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 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 4.2444940000000004332 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2444940000000004332 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 4.2444940000000004332 y final 0 4.2444940000000004332 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2444940000000004332 y final 0 4.2444940000000004332 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 4.2444940000000004332 y final 0 4.2444940000000004332 z final 0 4.2444940000000004332 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2444940000000004332 y final 0 4.2444940000000004332 z final 0 4.2444940000000004332 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2444940000000004332 y final 0 4.2444940000000004332 z final 0 4.2444940000000004332 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2444940000000004332 y final 0 4.2444940000000004332 z final 0 4.2444940000000004332 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (4.244494 4.2434307 4.2434307) with tilt (0 0 0) triclinic box = (0 0 0) to (4.244494 4.244494 4.2434307) with tilt (0 0 0) triclinic box = (0 0 0) to (4.244494 4.244494 4.244494) with tilt (0 0 0) triclinic box = (0 0 0) to (4.244494 4.244494 4.244494) with tilt (0 0 0) triclinic box = (0 0 0) to (4.244494 4.244494 4.244494) with tilt (0 0 0) triclinic box = (0 0 0) to (4.244494 4.244494 4.244494) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843078 estimated absolute RMS force accuracy = 1.7616899e-05 estimated relative force accuracy = 1.2234259e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 5.3151927e-14 -13.66395 -31573.218 -31573.218 -31573.218 -1.806832e-10 -1.7205963e-09 -2.3080895e-09 -13.66395 -31573.218 -31573.218 -31573.218 -1.806832e-10 -1.7205963e-09 -2.3080895e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 12 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 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 4.2455572500000000602 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2455572500000000602 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 4.2455572500000000602 y final 0 4.2455572500000000602 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2455572500000000602 y final 0 4.2455572500000000602 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 4.2455572500000000602 y final 0 4.2455572500000000602 z final 0 4.2455572500000000602 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2455572500000000602 y final 0 4.2455572500000000602 z final 0 4.2455572500000000602 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2455572500000000602 y final 0 4.2455572500000000602 z final 0 4.2455572500000000602 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2455572500000000602 y final 0 4.2455572500000000602 z final 0 4.2455572500000000602 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (4.2455573 4.244494 4.244494) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2455573 4.2455573 4.244494) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2455573 4.2455573 4.2455573) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2455573 4.2455573 4.2455573) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2455573 4.2455573 4.2455573) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2455573 4.2455573 4.2455573) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430525 estimated absolute RMS force accuracy = 1.7615228e-05 estimated relative force accuracy = 1.2233098e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 7.2983286e-14 -13.663834 -33218.322 -33218.322 -33218.322 4.4429825e-10 1.8246342e-09 2.3242454e-09 -13.663834 -33218.322 -33218.322 -33218.322 4.4429825e-10 1.8246342e-09 2.3242454e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 12 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 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 4.2466205000000005754 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2466205000000005754 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 4.2466205000000005754 y final 0 4.2466205000000005754 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2466205000000005754 y final 0 4.2466205000000005754 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 4.2466205000000005754 y final 0 4.2466205000000005754 z final 0 4.2466205000000005754 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2466205000000005754 y final 0 4.2466205000000005754 z final 0 4.2466205000000005754 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2466205000000005754 y final 0 4.2466205000000005754 z final 0 4.2466205000000005754 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2466205000000005754 y final 0 4.2466205000000005754 z final 0 4.2466205000000005754 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (4.2466205 4.2455573 4.2455573) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2466205 4.2466205 4.2455573) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2466205 4.2466205 4.2466205) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2466205 4.2466205 4.2466205) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2466205 4.2466205 4.2466205) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2466205 4.2466205 4.2466205) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843027 estimated absolute RMS force accuracy = 1.7613565e-05 estimated relative force accuracy = 1.2231944e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.5033448e-13 -13.663753 -34864.03 -34864.03 -34864.03 -1.0112334e-09 -1.3667551e-08 -1.3835396e-08 -13.663753 -34864.03 -34864.03 -34864.03 -1.0112334e-09 -1.3667551e-08 -1.3835396e-08 Loop time of 4.41e-07 on 1 procs for 0 steps with 12 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 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 4.2476837500000002024 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2476837500000002024 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 4.2476837500000002024 y final 0 4.2476837500000002024 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2476837500000002024 y final 0 4.2476837500000002024 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 4.2476837500000002024 y final 0 4.2476837500000002024 z final 0 4.2476837500000002024 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2476837500000002024 y final 0 4.2476837500000002024 z final 0 4.2476837500000002024 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2476837500000002024 y final 0 4.2476837500000002024 z final 0 4.2476837500000002024 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2476837500000002024 y final 0 4.2476837500000002024 z final 0 4.2476837500000002024 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (4.2476838 4.2466205 4.2466205) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2476838 4.2476838 4.2466205) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2476838 4.2476838 4.2476838) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2476838 4.2476838 4.2476838) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2476838 4.2476838 4.2476838) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2476838 4.2476838 4.2476838) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430015 estimated absolute RMS force accuracy = 1.7611912e-05 estimated relative force accuracy = 1.2230796e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 6.8514638e-14 -13.663641 -36503.409 -36503.409 -36503.409 -5.4654011e-10 -2.959865e-09 -2.9957047e-09 -13.663641 -36503.409 -36503.409 -36503.409 -5.4654011e-10 -2.959865e-09 -2.9957047e-09 Loop time of 5.41e-07 on 1 procs for 0 steps with 12 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 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 4.2487469999999998294 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2487469999999998294 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 4.2487469999999998294 y final 0 4.2487469999999998294 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2487469999999998294 y final 0 4.2487469999999998294 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 4.2487469999999998294 y final 0 4.2487469999999998294 z final 0 4.2487469999999998294 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2487469999999998294 y final 0 4.2487469999999998294 z final 0 4.2487469999999998294 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2487469999999998294 y final 0 4.2487469999999998294 z final 0 4.2487469999999998294 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2487469999999998294 y final 0 4.2487469999999998294 z final 0 4.2487469999999998294 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (4.248747 4.2476838 4.2476838) with tilt (0 0 0) triclinic box = (0 0 0) to (4.248747 4.248747 4.2476838) with tilt (0 0 0) triclinic box = (0 0 0) to (4.248747 4.248747 4.248747) with tilt (0 0 0) triclinic box = (0 0 0) to (4.248747 4.248747 4.248747) with tilt (0 0 0) triclinic box = (0 0 0) to (4.248747 4.248747 4.248747) with tilt (0 0 0) triclinic box = (0 0 0) to (4.248747 4.248747 4.248747) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18429761 estimated absolute RMS force accuracy = 1.7610268e-05 estimated relative force accuracy = 1.2229654e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 6.2642599e-14 -13.663519 -38135.653 -38135.653 -38135.653 1.7786579e-09 3.247114e-09 3.4702096e-09 -13.663519 -38135.653 -38135.653 -38135.653 1.7786579e-09 3.247114e-09 3.4702096e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 12 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 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 4.2498102500000003445 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2498102500000003445 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 4.2498102500000003445 y final 0 4.2498102500000003445 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2498102500000003445 y final 0 4.2498102500000003445 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 4.2498102500000003445 y final 0 4.2498102500000003445 z final 0 4.2498102500000003445 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2498102500000003445 y final 0 4.2498102500000003445 z final 0 4.2498102500000003445 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2498102500000003445 y final 0 4.2498102500000003445 z final 0 4.2498102500000003445 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2498102500000003445 y final 0 4.2498102500000003445 z final 0 4.2498102500000003445 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (4.2498103 4.248747 4.248747) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2498103 4.2498103 4.248747) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2498103 4.2498103 4.2498103) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2498103 4.2498103 4.2498103) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2498103 4.2498103 4.2498103) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2498103 4.2498103 4.2498103) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18429506 estimated absolute RMS force accuracy = 1.7608633e-05 estimated relative force accuracy = 1.2228519e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.06401e-13 -13.663418 -39763.304 -39763.304 -39763.304 1.1334336e-09 -5.821153e-09 -5.1588535e-09 -13.663418 -39763.304 -39763.304 -39763.304 1.1334336e-09 -5.821153e-09 -5.1588535e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 12 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 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 4.2508734999999999715 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2508734999999999715 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 4.2508734999999999715 y final 0 4.2508734999999999715 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2508734999999999715 y final 0 4.2508734999999999715 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 4.2508734999999999715 y final 0 4.2508734999999999715 z final 0 4.2508734999999999715 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2508734999999999715 y final 0 4.2508734999999999715 z final 0 4.2508734999999999715 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2508734999999999715 y final 0 4.2508734999999999715 z final 0 4.2508734999999999715 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2508734999999999715 y final 0 4.2508734999999999715 z final 0 4.2508734999999999715 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (4.2508735 4.2498103 4.2498103) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2508735 4.2508735 4.2498103) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2508735 4.2508735 4.2508735) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2508735 4.2508735 4.2508735) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2508735 4.2508735 4.2508735) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2508735 4.2508735 4.2508735) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18429252 estimated absolute RMS force accuracy = 1.7607007e-05 estimated relative force accuracy = 1.222739e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 8.4370011e-14 -13.663287 -41384.401 -41384.401 -41384.401 1.8036698e-10 5.1829504e-09 4.7301975e-09 -13.663287 -41384.401 -41384.401 -41384.401 1.8036698e-10 5.1829504e-09 4.7301975e-09 Loop time of 4.1e-07 on 1 procs for 0 steps with 12 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 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 4.2519367500000004867 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2519367500000004867 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 4.2519367500000004867 y final 0 4.2519367500000004867 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2519367500000004867 y final 0 4.2519367500000004867 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 4.2519367500000004867 y final 0 4.2519367500000004867 z final 0 4.2519367500000004867 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2519367500000004867 y final 0 4.2519367500000004867 z final 0 4.2519367500000004867 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2519367500000004867 y final 0 4.2519367500000004867 z final 0 4.2519367500000004867 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2519367500000004867 y final 0 4.2519367500000004867 z final 0 4.2519367500000004867 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (4.2519368 4.2508735 4.2508735) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2519368 4.2519368 4.2508735) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2519368 4.2519368 4.2519368) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2519368 4.2519368 4.2519368) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2519368 4.2519368 4.2519368) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2519368 4.2519368 4.2519368) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18428997 estimated absolute RMS force accuracy = 1.7605392e-05 estimated relative force accuracy = 1.2226268e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.9146824e-13 -13.663148 -43001.031 -43001.031 -43001.031 -5.6719948e-10 -1.1168069e-08 -1.1332498e-08 -13.663148 -43001.031 -43001.031 -43001.031 -5.6719948e-10 -1.1168069e-08 -1.1332498e-08 Loop time of 4.31e-07 on 1 procs for 0 steps with 12 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 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 4.2530000000000001137 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2530000000000001137 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 4.2530000000000001137 y final 0 4.2530000000000001137 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2530000000000001137 y final 0 4.2530000000000001137 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 4.2530000000000001137 y final 0 4.2530000000000001137 z final 0 4.2530000000000001137 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2530000000000001137 y final 0 4.2530000000000001137 z final 0 4.2530000000000001137 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2530000000000001137 y final 0 4.2530000000000001137 z final 0 4.2530000000000001137 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2530000000000001137 y final 0 4.2530000000000001137 z final 0 4.2530000000000001137 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (4.253 4.2519368 4.2519368) with tilt (0 0 0) triclinic box = (0 0 0) to (4.253 4.253 4.2519368) with tilt (0 0 0) triclinic box = (0 0 0) to (4.253 4.253 4.253) with tilt (0 0 0) triclinic box = (0 0 0) to (4.253 4.253 4.253) with tilt (0 0 0) triclinic box = (0 0 0) to (4.253 4.253 4.253) with tilt (0 0 0) triclinic box = (0 0 0) to (4.253 4.253 4.253) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18428743 estimated absolute RMS force accuracy = 1.7603785e-05 estimated relative force accuracy = 1.2225152e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 7.258083e-14 -13.663023 -44612.867 -44612.867 -44612.867 -4.8425471e-10 -3.8210717e-09 -3.9814276e-09 -13.663023 -44612.867 -44612.867 -44612.867 -4.8425471e-10 -3.8210717e-09 -3.9814276e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 12 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 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 4.2540632500000006289 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2540632500000006289 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 4.2540632500000006289 y final 0 4.2540632500000006289 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2540632500000006289 y final 0 4.2540632500000006289 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 4.2540632500000006289 y final 0 4.2540632500000006289 z final 0 4.2540632500000006289 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2540632500000006289 y final 0 4.2540632500000006289 z final 0 4.2540632500000006289 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2540632500000006289 y final 0 4.2540632500000006289 z final 0 4.2540632500000006289 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2540632500000006289 y final 0 4.2540632500000006289 z final 0 4.2540632500000006289 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (4.2540633 4.253 4.253) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2540633 4.2540633 4.253) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2540633 4.2540633 4.2540633) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2540633 4.2540633 4.2540633) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2540633 4.2540633 4.2540633) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2540633 4.2540633 4.2540633) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18428489 estimated absolute RMS force accuracy = 1.7602189e-05 estimated relative force accuracy = 1.2224044e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 6.0049188e-14 -13.662892 -46220.464 -46220.464 -46220.464 -2.56012e-11 -2.2878379e-09 -2.0120949e-09 -13.662892 -46220.464 -46220.464 -46220.464 -2.56012e-11 -2.2878379e-09 -2.0120949e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 12 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41624 ave 41624 max 41624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41624 Ave neighs/atom = 3468.6667 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 4.2551265000000002559 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2551265000000002559 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 4.2551265000000002559 y final 0 4.2551265000000002559 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2551265000000002559 y final 0 4.2551265000000002559 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 4.2551265000000002559 y final 0 4.2551265000000002559 z final 0 4.2551265000000002559 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2551265000000002559 y final 0 4.2551265000000002559 z final 0 4.2551265000000002559 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2551265000000002559 y final 0 4.2551265000000002559 z final 0 4.2551265000000002559 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2551265000000002559 y final 0 4.2551265000000002559 z final 0 4.2551265000000002559 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (4.2551265 4.2540633 4.2540633) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2551265 4.2551265 4.2540633) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2551265 4.2551265 4.2551265) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2551265 4.2551265 4.2551265) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2551265 4.2551265 4.2551265) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2551265 4.2551265 4.2551265) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18428234 estimated absolute RMS force accuracy = 1.7600602e-05 estimated relative force accuracy = 1.2222942e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.7777086e-13 -13.662752 -47823.286 -47823.286 -47823.286 2.2594424e-10 1.149835e-08 1.1540655e-08 -13.662752 -47823.286 -47823.286 -47823.286 2.2594424e-10 1.149835e-08 1.1540655e-08 Loop time of 4.31e-07 on 1 procs for 0 steps with 12 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41624 ave 41624 max 41624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41624 Ave neighs/atom = 3468.6667 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 4.2561897499999998828 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2561897499999998828 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 4.2561897499999998828 y final 0 4.2561897499999998828 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2561897499999998828 y final 0 4.2561897499999998828 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 4.2561897499999998828 y final 0 4.2561897499999998828 z final 0 4.2561897499999998828 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2561897499999998828 y final 0 4.2561897499999998828 z final 0 4.2561897499999998828 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2561897499999998828 y final 0 4.2561897499999998828 z final 0 4.2561897499999998828 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2561897499999998828 y final 0 4.2561897499999998828 z final 0 4.2561897499999998828 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (4.2561897 4.2551265 4.2551265) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2561897 4.2561897 4.2551265) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2561897 4.2561897 4.2561897) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2561897 4.2561897 4.2561897) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2561897 4.2561897 4.2561897) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2561897 4.2561897 4.2561897) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1842798 estimated absolute RMS force accuracy = 1.7599025e-05 estimated relative force accuracy = 1.2221847e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.2341851e-13 -13.66259 -49415.08 -49415.08 -49415.08 7.1852437e-10 -4.9978083e-09 -4.2312841e-09 -13.66259 -49415.08 -49415.08 -49415.08 7.1852437e-10 -4.9978083e-09 -4.2312841e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 12 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41624 ave 41624 max 41624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41624 Ave neighs/atom = 3468.6667 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 4.2572529999999995098 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2572529999999995098 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 4.2572529999999995098 y final 0 4.2572529999999995098 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2572529999999995098 y final 0 4.2572529999999995098 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 4.2572529999999995098 y final 0 4.2572529999999995098 z final 0 4.2572529999999995098 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2572529999999995098 y final 0 4.2572529999999995098 z final 0 4.2572529999999995098 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2572529999999995098 y final 0 4.2572529999999995098 z final 0 4.2572529999999995098 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2572529999999995098 y final 0 4.2572529999999995098 z final 0 4.2572529999999995098 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (4.257253 4.2561897 4.2561897) with tilt (0 0 0) triclinic box = (0 0 0) to (4.257253 4.257253 4.2561897) with tilt (0 0 0) triclinic box = (0 0 0) to (4.257253 4.257253 4.257253) with tilt (0 0 0) triclinic box = (0 0 0) to (4.257253 4.257253 4.257253) with tilt (0 0 0) triclinic box = (0 0 0) to (4.257253 4.257253 4.257253) with tilt (0 0 0) triclinic box = (0 0 0) to (4.257253 4.257253 4.257253) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18427726 estimated absolute RMS force accuracy = 1.7597459e-05 estimated relative force accuracy = 1.2220759e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 7.2716139e-14 -13.662477 -51013.857 -51013.857 -51013.857 -6.0306848e-10 -2.4156925e-09 -1.937174e-09 -13.662477 -51013.857 -51013.857 -51013.857 -6.0306848e-10 -2.4156925e-09 -1.937174e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 12 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41624 ave 41624 max 41624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41624 Ave neighs/atom = 3468.6667 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 4.258316250000000025 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.258316250000000025 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 4.258316250000000025 y final 0 4.258316250000000025 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.258316250000000025 y final 0 4.258316250000000025 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 4.258316250000000025 y final 0 4.258316250000000025 z final 0 4.258316250000000025 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.258316250000000025 y final 0 4.258316250000000025 z final 0 4.258316250000000025 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.258316250000000025 y final 0 4.258316250000000025 z final 0 4.258316250000000025 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.258316250000000025 y final 0 4.258316250000000025 z final 0 4.258316250000000025 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (4.2583163 4.257253 4.257253) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2583163 4.2583163 4.257253) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2583163 4.2583163 4.2583163) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2583163 4.2583163 4.2583163) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2583163 4.2583163 4.2583163) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2583163 4.2583163 4.2583163) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18427472 estimated absolute RMS force accuracy = 1.7595902e-05 estimated relative force accuracy = 1.2219678e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.693784e-13 -13.662297 -52595.165 -52595.165 -52595.165 1.9456002e-10 9.6711102e-09 9.2263139e-09 -13.662297 -52595.165 -52595.165 -52595.165 1.9456002e-10 9.6711102e-09 9.2263139e-09 Loop time of 4.6e-07 on 1 procs for 0 steps with 12 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41624 ave 41624 max 41624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41624 Ave neighs/atom = 3468.6667 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 4.2593795000000005402 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2593795000000005402 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 4.2593795000000005402 y final 0 4.2593795000000005402 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2593795000000005402 y final 0 4.2593795000000005402 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 4.2593795000000005402 y final 0 4.2593795000000005402 z final 0 4.2593795000000005402 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2593795000000005402 y final 0 4.2593795000000005402 z final 0 4.2593795000000005402 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2593795000000005402 y final 0 4.2593795000000005402 z final 0 4.2593795000000005402 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2593795000000005402 y final 0 4.2593795000000005402 z final 0 4.2593795000000005402 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (4.2593795 4.2583163 4.2583163) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2593795 4.2593795 4.2583163) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2593795 4.2593795 4.2593795) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2593795 4.2593795 4.2593795) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2593795 4.2593795 4.2593795) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2593795 4.2593795 4.2593795) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18427218 estimated absolute RMS force accuracy = 1.7594356e-05 estimated relative force accuracy = 1.2218604e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.863404e-13 -13.662129 -54172.399 -54172.399 -54172.399 4.597563e-10 -1.0740897e-08 -1.1116948e-08 -13.662129 -54172.399 -54172.399 -54172.399 4.597563e-10 -1.0740897e-08 -1.1116948e-08 Loop time of 4.4e-07 on 1 procs for 0 steps with 12 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41624 ave 41624 max 41624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41624 Ave neighs/atom = 3468.6667 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 4.2604427500000001672 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2604427500000001672 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 4.2604427500000001672 y final 0 4.2604427500000001672 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2604427500000001672 y final 0 4.2604427500000001672 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 4.2604427500000001672 y final 0 4.2604427500000001672 z final 0 4.2604427500000001672 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2604427500000001672 y final 0 4.2604427500000001672 z final 0 4.2604427500000001672 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2604427500000001672 y final 0 4.2604427500000001672 z final 0 4.2604427500000001672 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2604427500000001672 y final 0 4.2604427500000001672 z final 0 4.2604427500000001672 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (4.2604428 4.2593795 4.2593795) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2604428 4.2604428 4.2593795) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2604428 4.2604428 4.2604428) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2604428 4.2604428 4.2604428) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2604428 4.2604428 4.2604428) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2604428 4.2604428 4.2604428) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18426964 estimated absolute RMS force accuracy = 1.759282e-05 estimated relative force accuracy = 1.2217537e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.070255e-13 -13.661978 -55751.775 -55751.775 -55751.775 4.8308243e-10 -3.0377714e-09 -3.5189313e-09 -13.661978 -55751.775 -55751.775 -55751.775 4.8308243e-10 -3.0377714e-09 -3.5189313e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 12 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41624 ave 41624 max 41624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41624 Ave neighs/atom = 3468.6667 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 4.2615059999999997942 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2615059999999997942 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 4.2615059999999997942 y final 0 4.2615059999999997942 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2615059999999997942 y final 0 4.2615059999999997942 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 4.2615059999999997942 y final 0 4.2615059999999997942 z final 0 4.2615059999999997942 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2615059999999997942 y final 0 4.2615059999999997942 z final 0 4.2615059999999997942 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2615059999999997942 y final 0 4.2615059999999997942 z final 0 4.2615059999999997942 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2615059999999997942 y final 0 4.2615059999999997942 z final 0 4.2615059999999997942 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (4.261506 4.2604428 4.2604428) with tilt (0 0 0) triclinic box = (0 0 0) to (4.261506 4.261506 4.2604428) with tilt (0 0 0) triclinic box = (0 0 0) to (4.261506 4.261506 4.261506) with tilt (0 0 0) triclinic box = (0 0 0) to (4.261506 4.261506 4.261506) with tilt (0 0 0) triclinic box = (0 0 0) to (4.261506 4.261506 4.261506) with tilt (0 0 0) triclinic box = (0 0 0) to (4.261506 4.261506 4.261506) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1842671 estimated absolute RMS force accuracy = 1.7591295e-05 estimated relative force accuracy = 1.2216478e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.4120649e-13 -13.661816 -57323.973 -57323.973 -57323.973 -5.3963249e-10 1.0588702e-08 1.0153073e-08 -13.661816 -57323.973 -57323.973 -57323.973 -5.3963249e-10 1.0588702e-08 1.0153073e-08 Loop time of 4.2e-07 on 1 procs for 0 steps with 12 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41624 ave 41624 max 41624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41624 Ave neighs/atom = 3468.6667 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 4.2625692500000003093 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2625692500000003093 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 4.2625692500000003093 y final 0 4.2625692500000003093 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2625692500000003093 y final 0 4.2625692500000003093 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 4.2625692500000003093 y final 0 4.2625692500000003093 z final 0 4.2625692500000003093 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2625692500000003093 y final 0 4.2625692500000003093 z final 0 4.2625692500000003093 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2625692500000003093 y final 0 4.2625692500000003093 z final 0 4.2625692500000003093 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2625692500000003093 y final 0 4.2625692500000003093 z final 0 4.2625692500000003093 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (4.2625693 4.261506 4.261506) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2625693 4.2625693 4.261506) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2625693 4.2625693 4.2625693) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2625693 4.2625693 4.2625693) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2625693 4.2625693 4.2625693) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2625693 4.2625693 4.2625693) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18426456 estimated absolute RMS force accuracy = 1.758978e-05 estimated relative force accuracy = 1.2215426e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 5.4289906e-14 -13.661624 -58885.266 -58885.266 -58885.266 -2.2171109e-10 2.0482531e-09 2.6086254e-09 -13.661624 -58885.266 -58885.266 -58885.266 -2.2171109e-10 2.0482531e-09 2.6086254e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 12 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41624 ave 41624 max 41624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41624 Ave neighs/atom = 3468.6667 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 4.2636324999999999363 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2636324999999999363 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 4.2636324999999999363 y final 0 4.2636324999999999363 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2636324999999999363 y final 0 4.2636324999999999363 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 4.2636324999999999363 y final 0 4.2636324999999999363 z final 0 4.2636324999999999363 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2636324999999999363 y final 0 4.2636324999999999363 z final 0 4.2636324999999999363 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2636324999999999363 y final 0 4.2636324999999999363 z final 0 4.2636324999999999363 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2636324999999999363 y final 0 4.2636324999999999363 z final 0 4.2636324999999999363 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (4.2636325 4.2625693 4.2625693) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2636325 4.2636325 4.2625693) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2636325 4.2636325 4.2636325) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2636325 4.2636325 4.2636325) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2636325 4.2636325 4.2636325) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2636325 4.2636325 4.2636325) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18426202 estimated absolute RMS force accuracy = 1.7588275e-05 estimated relative force accuracy = 1.2214381e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 5.6031568e-14 -13.661446 -60444.698 -60444.698 -60444.698 -1.1483356e-10 -3.7170746e-09 -4.117474e-09 -13.661446 -60444.698 -60444.698 -60444.698 -1.1483356e-10 -3.7170746e-09 -4.117474e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 12 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41624 ave 41624 max 41624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41624 Ave neighs/atom = 3468.6667 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 4.2646957500000004515 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2646957500000004515 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 4.2646957500000004515 y final 0 4.2646957500000004515 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2646957500000004515 y final 0 4.2646957500000004515 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 4.2646957500000004515 y final 0 4.2646957500000004515 z final 0 4.2646957500000004515 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2646957500000004515 y final 0 4.2646957500000004515 z final 0 4.2646957500000004515 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2646957500000004515 y final 0 4.2646957500000004515 z final 0 4.2646957500000004515 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2646957500000004515 y final 0 4.2646957500000004515 z final 0 4.2646957500000004515 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (4.2646958 4.2636325 4.2636325) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2646958 4.2646958 4.2636325) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2646958 4.2646958 4.2646958) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2646958 4.2646958 4.2646958) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2646958 4.2646958 4.2646958) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2646958 4.2646958 4.2646958) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18425949 estimated absolute RMS force accuracy = 1.7586782e-05 estimated relative force accuracy = 1.2213344e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.5883128e-13 -13.661288 -62013.541 -62013.541 -62013.541 -2.0409052e-10 -6.3997176e-09 -6.1905015e-09 -13.661288 -62013.541 -62013.541 -62013.541 -2.0409052e-10 -6.3997176e-09 -6.1905015e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 12 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41624 ave 41624 max 41624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41624 Ave neighs/atom = 3468.6667 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 4.2657590000000000785 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2657590000000000785 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 4.2657590000000000785 y final 0 4.2657590000000000785 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2657590000000000785 y final 0 4.2657590000000000785 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 4.2657590000000000785 y final 0 4.2657590000000000785 z final 0 4.2657590000000000785 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2657590000000000785 y final 0 4.2657590000000000785 z final 0 4.2657590000000000785 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2657590000000000785 y final 0 4.2657590000000000785 z final 0 4.2657590000000000785 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2657590000000000785 y final 0 4.2657590000000000785 z final 0 4.2657590000000000785 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (4.265759 4.2646958 4.2646958) with tilt (0 0 0) triclinic box = (0 0 0) to (4.265759 4.265759 4.2646958) with tilt (0 0 0) triclinic box = (0 0 0) to (4.265759 4.265759 4.265759) with tilt (0 0 0) triclinic box = (0 0 0) to (4.265759 4.265759 4.265759) with tilt (0 0 0) triclinic box = (0 0 0) to (4.265759 4.265759 4.265759) with tilt (0 0 0) triclinic box = (0 0 0) to (4.265759 4.265759 4.265759) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18425695 estimated absolute RMS force accuracy = 1.75853e-05 estimated relative force accuracy = 1.2212315e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.3333779e-13 -13.661074 -63561.59 -63561.59 -63561.59 -3.5826337e-10 -1.0132116e-08 -1.0148223e-08 -13.661074 -63561.59 -63561.59 -63561.59 -3.5826337e-10 -1.0132116e-08 -1.0148223e-08 Loop time of 4.51e-07 on 1 procs for 0 steps with 12 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41624 ave 41624 max 41624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41624 Ave neighs/atom = 3468.6667 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 4.2668222499999997055 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2668222499999997055 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 4.2668222499999997055 y final 0 4.2668222499999997055 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2668222499999997055 y final 0 4.2668222499999997055 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 4.2668222499999997055 y final 0 4.2668222499999997055 z final 0 4.2668222499999997055 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2668222499999997055 y final 0 4.2668222499999997055 z final 0 4.2668222499999997055 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2668222499999997055 y final 0 4.2668222499999997055 z final 0 4.2668222499999997055 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2668222499999997055 y final 0 4.2668222499999997055 z final 0 4.2668222499999997055 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (4.2668222 4.265759 4.265759) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2668222 4.2668222 4.265759) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2668222 4.2668222 4.2668222) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2668222 4.2668222 4.2668222) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2668222 4.2668222 4.2668222) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2668222 4.2668222 4.2668222) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18425441 estimated absolute RMS force accuracy = 1.7583828e-05 estimated relative force accuracy = 1.2211293e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.296946e-13 -13.66087 -65100.555 -65100.555 -65100.555 -2.9565627e-10 -1.1295082e-08 -1.1333028e-08 -13.66087 -65100.555 -65100.555 -65100.555 -2.9565627e-10 -1.1295082e-08 -1.1333028e-08 Loop time of 4.3e-07 on 1 procs for 0 steps with 12 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41624 ave 41624 max 41624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41624 Ave neighs/atom = 3468.6667 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 4.2678855000000002207 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2678855000000002207 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 4.2678855000000002207 y final 0 4.2678855000000002207 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2678855000000002207 y final 0 4.2678855000000002207 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 4.2678855000000002207 y final 0 4.2678855000000002207 z final 0 4.2678855000000002207 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2678855000000002207 y final 0 4.2678855000000002207 z final 0 4.2678855000000002207 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2678855000000002207 y final 0 4.2678855000000002207 z final 0 4.2678855000000002207 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2678855000000002207 y final 0 4.2678855000000002207 z final 0 4.2678855000000002207 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (4.2678855 4.2668222 4.2668222) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2678855 4.2678855 4.2668222) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2678855 4.2678855 4.2678855) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2678855 4.2678855 4.2678855) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2678855 4.2678855 4.2678855) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2678855 4.2678855 4.2678855) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18425188 estimated absolute RMS force accuracy = 1.7582368e-05 estimated relative force accuracy = 1.2210279e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.6739722e-13 -13.660694 -66644.24 -66644.24 -66644.24 -1.1419297e-10 8.4417828e-09 8.5905721e-09 -13.660694 -66644.24 -66644.24 -66644.24 -1.1419297e-10 8.4417828e-09 8.5905721e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 12 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41624 ave 41624 max 41624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41624 Ave neighs/atom = 3468.6667 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 4.2689487499999998477 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2689487499999998477 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 4.2689487499999998477 y final 0 4.2689487499999998477 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2689487499999998477 y final 0 4.2689487499999998477 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 4.2689487499999998477 y final 0 4.2689487499999998477 z final 0 4.2689487499999998477 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2689487499999998477 y final 0 4.2689487499999998477 z final 0 4.2689487499999998477 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2689487499999998477 y final 0 4.2689487499999998477 z final 0 4.2689487499999998477 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2689487499999998477 y final 0 4.2689487499999998477 z final 0 4.2689487499999998477 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (4.2689487 4.2678855 4.2678855) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2689487 4.2689487 4.2678855) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2689487 4.2689487 4.2689487) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2689487 4.2689487 4.2689487) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2689487 4.2689487 4.2689487) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2689487 4.2689487 4.2689487) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18424934 estimated absolute RMS force accuracy = 1.7580919e-05 estimated relative force accuracy = 1.2209272e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2320006e-13 -13.660482 -68180.247 -68180.247 -68180.247 -2.5340967e-10 -6.0413101e-09 -5.9164998e-09 -13.660482 -68180.247 -68180.247 -68180.247 -2.5340967e-10 -6.0413101e-09 -5.9164998e-09 Loop time of 4.7e-07 on 1 procs for 0 steps with 12 atoms 212.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41624 ave 41624 max 41624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41624 Ave neighs/atom = 3468.6667 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 4.2700120000000003628 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2700120000000003628 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 4.2700120000000003628 y final 0 4.2700120000000003628 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2700120000000003628 y final 0 4.2700120000000003628 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 4.2700120000000003628 y final 0 4.2700120000000003628 z final 0 4.2700120000000003628 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2700120000000003628 y final 0 4.2700120000000003628 z final 0 4.2700120000000003628 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2700120000000003628 y final 0 4.2700120000000003628 z final 0 4.2700120000000003628 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2700120000000003628 y final 0 4.2700120000000003628 z final 0 4.2700120000000003628 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (4.270012 4.2689487 4.2689487) with tilt (0 0 0) triclinic box = (0 0 0) to (4.270012 4.270012 4.2689487) with tilt (0 0 0) triclinic box = (0 0 0) to (4.270012 4.270012 4.270012) with tilt (0 0 0) triclinic box = (0 0 0) to (4.270012 4.270012 4.270012) with tilt (0 0 0) triclinic box = (0 0 0) to (4.270012 4.270012 4.270012) with tilt (0 0 0) triclinic box = (0 0 0) to (4.270012 4.270012 4.270012) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18424681 estimated absolute RMS force accuracy = 1.7579481e-05 estimated relative force accuracy = 1.2208274e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.104325e-13 -13.660271 -69707.423 -69707.423 -69707.423 -8.702606e-10 -6.0176831e-09 -6.346343e-09 -13.660271 -69707.423 -69707.423 -69707.423 -8.702606e-10 -6.0176831e-09 -6.346343e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 12 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41624 ave 41624 max 41624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41624 Ave neighs/atom = 3468.6667 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 4.271075250000000878 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.271075250000000878 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 4.271075250000000878 y final 0 4.271075250000000878 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.271075250000000878 y final 0 4.271075250000000878 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 4.271075250000000878 y final 0 4.271075250000000878 z final 0 4.271075250000000878 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.271075250000000878 y final 0 4.271075250000000878 z final 0 4.271075250000000878 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.271075250000000878 y final 0 4.271075250000000878 z final 0 4.271075250000000878 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.271075250000000878 y final 0 4.271075250000000878 z final 0 4.271075250000000878 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (4.2710753 4.270012 4.270012) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2710753 4.2710753 4.270012) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2710753 4.2710753 4.2710753) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2710753 4.2710753 4.2710753) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2710753 4.2710753 4.2710753) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2710753 4.2710753 4.2710753) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18424427 estimated absolute RMS force accuracy = 1.7578055e-05 estimated relative force accuracy = 1.2207284e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 5.5087879e-14 -13.660055 -71226.971 -71226.971 -71226.971 -6.3584742e-10 -3.8417762e-09 -3.8004743e-09 -13.660055 -71226.971 -71226.971 -71226.971 -6.3584742e-10 -3.8417762e-09 -3.8004743e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 12 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41624 ave 41624 max 41624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41624 Ave neighs/atom = 3468.6667 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 4.2721384999999996168 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2721384999999996168 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 4.2721384999999996168 y final 0 4.2721384999999996168 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2721384999999996168 y final 0 4.2721384999999996168 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 4.2721384999999996168 y final 0 4.2721384999999996168 z final 0 4.2721384999999996168 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2721384999999996168 y final 0 4.2721384999999996168 z final 0 4.2721384999999996168 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2721384999999996168 y final 0 4.2721384999999996168 z final 0 4.2721384999999996168 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.2721384999999996168 y final 0 4.2721384999999996168 z final 0 4.2721384999999996168 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (4.2721385 4.2710753 4.2710753) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2721385 4.2721385 4.2710753) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2721385 4.2721385 4.2721385) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2721385 4.2721385 4.2721385) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2721385 4.2721385 4.2721385) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2721385 4.2721385 4.2721385) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18424174 estimated absolute RMS force accuracy = 1.7576641e-05 estimated relative force accuracy = 1.2206301e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.3577334e-13 -13.659856 -72755.312 -72755.312 -72755.312 2.3714833e-10 3.6419883e-09 3.8581293e-09 -13.659856 -72755.312 -72755.312 -72755.312 2.3714833e-10 3.6419883e-09 3.8581293e-09 Loop time of 4.91e-07 on 1 procs for 0 steps with 12 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 | | 4.91e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41624 ave 41624 max 41624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41624 Ave neighs/atom = 3468.6667 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 4.273201750000000132 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.273201750000000132 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 4.273201750000000132 y final 0 4.273201750000000132 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.273201750000000132 y final 0 4.273201750000000132 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 4.273201750000000132 y final 0 4.273201750000000132 z final 0 4.273201750000000132 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.273201750000000132 y final 0 4.273201750000000132 z final 0 4.273201750000000132 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.273201750000000132 y final 0 4.273201750000000132 z final 0 4.273201750000000132 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.273201750000000132 y final 0 4.273201750000000132 z final 0 4.273201750000000132 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (4.2732018 4.2721385 4.2721385) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2732018 4.2732018 4.2721385) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2732018 4.2732018 4.2732018) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2732018 4.2732018 4.2732018) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2732018 4.2732018 4.2732018) with tilt (0 0 0) triclinic box = (0 0 0) to (4.2732018 4.2732018 4.2732018) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18423921 estimated absolute RMS force accuracy = 1.7575238e-05 estimated relative force accuracy = 1.2205327e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2041756e-13 -13.659615 -74261.969 -74261.969 -74261.969 -1.5493257e-10 5.0271721e-09 4.8684511e-09 -13.659615 -74261.969 -74261.969 -74261.969 -1.5493257e-10 5.0271721e-09 4.8684511e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 12 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41624 ave 41624 max 41624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41624 Ave neighs/atom = 3468.6667 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 4.274264999999999759 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.274264999999999759 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 4.274264999999999759 y final 0 4.274264999999999759 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.274264999999999759 y final 0 4.274264999999999759 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 4.274264999999999759 y final 0 4.274264999999999759 z final 0 4.274264999999999759 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.274264999999999759 y final 0 4.274264999999999759 z final 0 4.274264999999999759 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.274264999999999759 y final 0 4.274264999999999759 z final 0 4.274264999999999759 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 4.274264999999999759 y final 0 4.274264999999999759 z final 0 4.274264999999999759 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (4.274265 4.2732018 4.2732018) with tilt (0 0 0) triclinic box = (0 0 0) to (4.274265 4.274265 4.2732018) with tilt (0 0 0) triclinic box = (0 0 0) to (4.274265 4.274265 4.274265) with tilt (0 0 0) triclinic box = (0 0 0) to (4.274265 4.274265 4.274265) with tilt (0 0 0) triclinic box = (0 0 0) to (4.274265 4.274265 4.274265) with tilt (0 0 0) triclinic box = (0 0 0) to (4.274265 4.274265 4.274265) with tilt (0 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18423668 estimated absolute RMS force accuracy = 1.7573847e-05 estimated relative force accuracy = 1.2204361e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 8.9601937e-14 -13.659394 -75774.279 -75774.279 -75774.279 -5.2466527e-10 -5.1351729e-09 -5.731183e-09 -13.659394 -75774.279 -75774.279 -75774.279 -5.2466527e-10 -5.1351729e-09 -5.731183e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 12 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40904 ave 40904 max 40904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40904 Ave neighs/atom = 3408.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 11423.680087475997425 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 4.2317350000000004684 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 4.2317350000000004684 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 4.2317350000000004684 y final 0 4.2317350000000004684 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 4.2317350000000004684 y final 0 4.2317350000000004684 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 4.2317350000000004684 y final 0 4.2317350000000004684 z final 0 4.2317350000000004684 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 4.2317350000000004684 y final 0 4.2317350000000004684 z final 0 4.2317350000000004684 xy final 0 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0 4.2317350000000004684 y final 0 4.2317350000000004684 z final 0 4.2317350000000004684 xy final 0 xz final 0 yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0 4.2317350000000004684 y final 0 4.2317350000000004684 z final 0 4.2317350000000004684 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (4.231735 4.274265 4.274265) with tilt (0 0 0) triclinic box = (0 0 0) to (4.231735 4.231735 4.274265) with tilt (0 0 0) triclinic box = (0 0 0) to (4.231735 4.231735 4.231735) with tilt (0 0 0) triclinic box = (0 0 0) to (4.231735 4.231735 4.231735) with tilt (0 0 0) triclinic box = (0 0 0) to (4.231735 4.231735 4.231735) with tilt (0 0 0) triclinic box = (0 0 0) to (4.231735 4.231735 4.231735) with tilt (0 0 0) # Set boundary conditions to be stress-free in the x,y,z directions fix 1 all box/relax tri 0.0 fix 2 all setforce 0.0 0.0 0.0 min_style cg #min_modify line backtrack minimize 1.0e-10 $(1.0e-10*v__u_force) 100000 200000 minimize 1.0e-10 1.0000000000000000364e-10 100000 200000 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433842 estimated absolute RMS force accuracy = 1.7637631e-05 estimated relative force accuracy = 1.2248657e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 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) = 19.63 | 19.63 | 19.63 Mbytes Step v_fmax_eVperA v_E_eV v_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 -13.664752 -11423.68 -11423.68 -11423.68 1.4380475e-10 8.9255023e-09 9.115375e-09 -13.664752 -11423.68 -11423.68 -11423.68 1.4380475e-10 8.9255023e-09 9.115375e-09 7 0 -13.66479 -8425.5341 -8425.5341 -8425.5341 -5.7674693e-10 -2.7844175e-11 -6.3983612e-11 -13.66479 -8425.5341 -8425.5341 -8425.5341 -5.7674693e-10 -2.7844175e-11 -6.3983612e-11 Loop time of 0.035839 on 1 procs for 7 steps with 12 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.664751748986 -13.6647900579396 -13.6647900579396 Force two-norm initial, final = 0.93586174 0.6896409 Force max component initial, final = 0.54032003 0.39816436 Final line search alpha, max atom move = 2.4526618e-07 9.765625e-08 Iterations, force evaluations = 7 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029308 | 0.029308 | 0.029308 | 0.0 | 81.78 Bond | 4.672e-06 | 4.672e-06 | 4.672e-06 | 0.0 | 0.01 Kspace | 3.8552e-05 | 3.8552e-05 | 3.8552e-05 | 0.0 | 0.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027723 | 0.0027723 | 0.0027723 | 0.0 | 7.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.59e-06 | 3.59e-06 | 3.59e-06 | 0.0 | 0.01 Other | | 0.003712 | | | 10.36 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 3543.3333 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) = 0.18434287 estimated absolute RMS force accuracy = 1.7640737e-05 estimated relative force accuracy = 1.2250814e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 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) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 7 6.0153271e-14 -13.66479 -8425.5101 -8425.5101 -8425.5101 1.0495242e-09 -3.9930152e-11 -2.0066848e-10 -13.66479 -8425.5101 -8425.5101 -8425.5101 1.0495242e-09 -3.9930152e-11 -2.0066848e-10 8 1.1990409e-13 -13.66479 -8425.5101 -8425.5101 -8425.5101 1.3273735e-09 5.9771488e-10 2.5512758e-10 -13.66479 -8425.5101 -8425.5101 -8425.5101 1.3273735e-09 5.9771488e-10 2.5512758e-10 Loop time of 0.00412885 on 1 procs for 1 steps with 12 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.6647900483207 -13.6647900483207 -13.6647900483207 Force two-norm initial, final = 1.052131e-13 2.5079921e-13 Force max component initial, final = 6.0153271e-14 1.1990409e-13 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0037084 | 0.0037084 | 0.0037084 | 0.0 | 89.82 Bond | 7.91e-07 | 7.91e-07 | 7.91e-07 | 0.0 | 0.02 Kspace | 5.361e-06 | 5.361e-06 | 5.361e-06 | 0.0 | 0.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036414 | 0.00036414 | 0.00036414 | 0.0 | 8.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.018e-05 | | | 1.22 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 3543.3333 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 0.00092569203124987485282 variable xhi_orig string $(xhi) variable xhi_orig string 4.2308093079687507654 variable ylo_orig string $(ylo) variable ylo_orig string 0.00092569203124992689453 variable yhi_orig string $(yhi) variable yhi_orig string 4.2308093079687507654 variable zlo_orig string $(zlo) variable zlo_orig string 0.00092569203124946914437 variable zhi_orig string $(zhi) variable zhi_orig string 4.2308093079687507654 variable xy_orig string $(xy) variable xy_orig string -1.0352930308275924626e-17 variable xz_orig string $(xz) variable xz_orig string 5.9493765263268442078e-16 variable yz_orig string $(yz) variable yz_orig string 6.6431683966750468566e-16 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092106357109362547476 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092106357109362547476 4.2096552614289066696 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092106357109362547476 4.2096552614289066696 y final 0.00092106357109367729963 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092106357109362547476 4.2096552614289066696 y final 0.00092106357109367729963 4.2096552614289066696 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092106357109362547476 4.2096552614289066696 y final 0.00092106357109367729963 4.2096552614289066696 z final 0.0009210635710932218263 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092106357109362547476 4.2096552614289066696 y final 0.00092106357109367729963 4.2096552614289066696 z final 0.0009210635710932218263 4.2096552614289066696 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092106357109362547476 4.2096552614289066696 y final 0.00092106357109367729963 4.2096552614289066696 z final 0.0009210635710932218263 4.2096552614289066696 xy final -1.0301165656734544895e-17 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092106357109362547476 4.2096552614289066696 y final 0.00092106357109367729963 4.2096552614289066696 z final 0.0009210635710932218263 4.2096552614289066696 xy final -1.0301165656734544895e-17 xz final 5.9196296436952098388e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092106357109362547476 4.2096552614289066696 y final 0.00092106357109367729963 4.2096552614289066696 z final 0.0009210635710932218263 4.2096552614289066696 xy final -1.0301165656734544895e-17 xz final 5.9196296436952098388e-16 yz final 6.609952554691671928e-16 remap Changing box ... triclinic box = (0.00092106357 0.00092569203 0.00092569203) to (4.2096553 4.2308093 4.2308093) with tilt (-1.035293e-17 5.9493765e-16 6.6431684e-16) triclinic box = (0.00092106357 0.00092106357 0.00092569203) to (4.2096553 4.2096553 4.2308093) with tilt (-1.035293e-17 5.9493765e-16 6.6431684e-16) triclinic box = (0.00092106357 0.00092106357 0.00092106357) to (4.2096553 4.2096553 4.2096553) with tilt (-1.035293e-17 5.9493765e-16 6.6431684e-16) triclinic box = (0.00092106357 0.00092106357 0.00092106357) to (4.2096553 4.2096553 4.2096553) with tilt (-1.0301166e-17 5.9493765e-16 6.6431684e-16) triclinic box = (0.00092106357 0.00092106357 0.00092106357) to (4.2096553 4.2096553 4.2096553) with tilt (-1.0301166e-17 5.9196296e-16 6.6431684e-16) triclinic box = (0.00092106357 0.00092106357 0.00092106357) to (4.2096553 4.2096553 4.2096553) with tilt (-1.0301166e-17 5.9196296e-16 6.6099526e-16) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439385 estimated absolute RMS force accuracy = 1.767781e-05 estimated relative force accuracy = 1.2276559e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 2.0379531e-13 -13.66425 27101.019 27101.019 27101.019 5.6078113e-10 -5.9841188e-09 -6.0337605e-09 -13.66425 27101.019 27101.019 27101.019 5.6078113e-10 -5.9841188e-09 -6.0337605e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 12 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43096 ave 43096 max 43096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43096 Ave neighs/atom = 3591.3333 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)" variable minpress string $(abs(press)) variable minpress string 27101.019359066220204 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 0.00092129499410143790572 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092129499410143790572 4.2107129637558990964 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092129499410143790572 4.2107129637558990964 y final 0.00092129499410148973058 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092129499410143790572 4.2107129637558990964 y final 0.00092129499410148973058 4.2107129637558990964 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092129499410143790572 4.2107129637558990964 y final 0.00092129499410148973058 4.2107129637558990964 z final 0.00092129499410103414883 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092129499410143790572 4.2107129637558990964 y final 0.00092129499410148973058 4.2107129637558990964 z final 0.00092129499410103414883 4.2107129637558990964 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092129499410143790572 4.2107129637558990964 y final 0.00092129499410148973058 4.2107129637558990964 z final 0.00092129499410103414883 4.2107129637558990964 xy final -1.0303753889311613728e-17 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092129499410143790572 4.2107129637558990964 y final 0.00092129499410148973058 4.2107129637558990964 z final 0.00092129499410103414883 4.2107129637558990964 xy final -1.0303753889311613728e-17 xz final 5.9211169878267911629e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092129499410143790572 4.2107129637558990964 y final 0.00092129499410148973058 4.2107129637558990964 z final 0.00092129499410103414883 4.2107129637558990964 xy final -1.0303753889311613728e-17 xz final 5.9211169878267911629e-16 yz final 6.6116133467908402307e-16 remap Changing box ... triclinic box = (0.00092129499 0.00092106357 0.00092106357) to (4.210713 4.2096553 4.2096553) with tilt (-1.0301166e-17 5.9196296e-16 6.6099526e-16) triclinic box = (0.00092129499 0.00092129499 0.00092106357) to (4.210713 4.210713 4.2096553) with tilt (-1.0301166e-17 5.9196296e-16 6.6099526e-16) triclinic box = (0.00092129499 0.00092129499 0.00092129499) to (4.210713 4.210713 4.210713) with tilt (-1.0301166e-17 5.9196296e-16 6.6099526e-16) triclinic box = (0.00092129499 0.00092129499 0.00092129499) to (4.210713 4.210713 4.210713) with tilt (-1.0303754e-17 5.9196296e-16 6.6099526e-16) triclinic box = (0.00092129499 0.00092129499 0.00092129499) to (4.210713 4.210713 4.210713) with tilt (-1.0303754e-17 5.921117e-16 6.6099526e-16) triclinic box = (0.00092129499 0.00092129499 0.00092129499) to (4.210713 4.210713 4.210713) with tilt (-1.0303754e-17 5.921117e-16 6.6116133e-16) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439129 estimated absolute RMS force accuracy = 1.7675891e-05 estimated relative force accuracy = 1.2275227e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 1.63973e-13 -13.664316 25273.288 25273.288 25273.288 -1.0749828e-09 -7.2831133e-09 -7.0897064e-09 -13.664316 25273.288 25273.288 25273.288 -1.0749828e-09 -7.2831133e-09 -7.0897064e-09 Loop time of 4.5e-07 on 1 procs for 0 steps with 12 atoms 222.2% 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 | | 4.5e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43096 ave 43096 max 43096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43096 Ave neighs/atom = 3591.3333 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)" variable minpress string $(abs(press)) variable minpress string 25273.288256346073467 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 0.0009215264171092504451 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.0009215264171092504451 4.2117706660828915233 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.0009215264171092504451 4.2117706660828915233 y final 0.00092152641710930226996 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.0009215264171092504451 4.2117706660828915233 y final 0.00092152641710930226996 4.2117706660828915233 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.0009215264171092504451 4.2117706660828915233 y final 0.00092152641710930226996 4.2117706660828915233 z final 0.00092152641710884657979 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.0009215264171092504451 4.2117706660828915233 y final 0.00092152641710930226996 4.2117706660828915233 z final 0.00092152641710884657979 4.2117706660828915233 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.0009215264171092504451 4.2117706660828915233 y final 0.00092152641710930226996 4.2117706660828915233 z final 0.00092152641710884657979 4.2117706660828915233 xy final -1.0306342121888684101e-17 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.0009215264171092504451 4.2117706660828915233 y final 0.00092152641710930226996 4.2117706660828915233 z final 0.00092152641710884657979 4.2117706660828915233 xy final -1.0306342121888684101e-17 xz final 5.922604331958373473e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.0009215264171092504451 4.2117706660828915233 y final 0.00092152641710930226996 4.2117706660828915233 z final 0.00092152641710884657979 4.2117706660828915233 xy final -1.0306342121888684101e-17 xz final 5.922604331958373473e-16 yz final 6.6132741388900095195e-16 remap Changing box ... triclinic box = (0.00092152642 0.00092129499 0.00092129499) to (4.2117707 4.210713 4.210713) with tilt (-1.0303754e-17 5.921117e-16 6.6116133e-16) triclinic box = (0.00092152642 0.00092152642 0.00092129499) to (4.2117707 4.2117707 4.210713) with tilt (-1.0303754e-17 5.921117e-16 6.6116133e-16) triclinic box = (0.00092152642 0.00092152642 0.00092152642) to (4.2117707 4.2117707 4.2117707) with tilt (-1.0303754e-17 5.921117e-16 6.6116133e-16) triclinic box = (0.00092152642 0.00092152642 0.00092152642) to (4.2117707 4.2117707 4.2117707) with tilt (-1.0306342e-17 5.921117e-16 6.6116133e-16) triclinic box = (0.00092152642 0.00092152642 0.00092152642) to (4.2117707 4.2117707 4.2117707) with tilt (-1.0306342e-17 5.9226043e-16 6.6116133e-16) triclinic box = (0.00092152642 0.00092152642 0.00092152642) to (4.2117707 4.2117707 4.2117707) with tilt (-1.0306342e-17 5.9226043e-16 6.6132741e-16) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438874 estimated absolute RMS force accuracy = 1.7673979e-05 estimated relative force accuracy = 1.2273899e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 3.3757719e-13 -13.66439 23449.408 23449.408 23449.408 2.9370657e-09 1.537951e-08 1.4985137e-08 -13.66439 23449.408 23449.408 23449.408 2.9370657e-09 1.537951e-08 1.4985137e-08 Loop time of 4.61e-07 on 1 procs for 0 steps with 12 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43096 ave 43096 max 43096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43096 Ave neighs/atom = 3591.3333 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)" variable minpress string $(abs(press)) variable minpress string 23449.408277294591244 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 0.00092175784011706287605 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092175784011706287605 4.2128283684098839501 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092175784011706287605 4.2128283684098839501 y final 0.00092175784011711470092 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092175784011706287605 4.2128283684098839501 y final 0.00092175784011711470092 4.2128283684098839501 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092175784011706287605 4.2128283684098839501 y final 0.00092175784011711470092 4.2128283684098839501 z final 0.00092175784011665890232 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092175784011706287605 4.2128283684098839501 y final 0.00092175784011711470092 4.2128283684098839501 z final 0.00092175784011665890232 4.2128283684098839501 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092175784011706287605 4.2128283684098839501 y final 0.00092175784011711470092 4.2128283684098839501 z final 0.00092175784011665890232 4.2128283684098839501 xy final -1.0308930354465752934e-17 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092175784011706287605 4.2128283684098839501 y final 0.00092175784011711470092 4.2128283684098839501 z final 0.00092175784011665890232 4.2128283684098839501 xy final -1.0308930354465752934e-17 xz final 5.924091676089954797e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092175784011706287605 4.2128283684098839501 y final 0.00092175784011711470092 4.2128283684098839501 z final 0.00092175784011665890232 4.2128283684098839501 xy final -1.0308930354465752934e-17 xz final 5.924091676089954797e-16 yz final 6.6149349309891778222e-16 remap Changing box ... triclinic box = (0.00092175784 0.00092152642 0.00092152642) to (4.2128284 4.2117707 4.2117707) with tilt (-1.0306342e-17 5.9226043e-16 6.6132741e-16) triclinic box = (0.00092175784 0.00092175784 0.00092152642) to (4.2128284 4.2128284 4.2117707) with tilt (-1.0306342e-17 5.9226043e-16 6.6132741e-16) triclinic box = (0.00092175784 0.00092175784 0.00092175784) to (4.2128284 4.2128284 4.2128284) with tilt (-1.0306342e-17 5.9226043e-16 6.6132741e-16) triclinic box = (0.00092175784 0.00092175784 0.00092175784) to (4.2128284 4.2128284 4.2128284) with tilt (-1.030893e-17 5.9226043e-16 6.6132741e-16) triclinic box = (0.00092175784 0.00092175784 0.00092175784) to (4.2128284 4.2128284 4.2128284) with tilt (-1.030893e-17 5.9240917e-16 6.6132741e-16) triclinic box = (0.00092175784 0.00092175784 0.00092175784) to (4.2128284 4.2128284 4.2128284) with tilt (-1.030893e-17 5.9240917e-16 6.6149349e-16) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438619 estimated absolute RMS force accuracy = 1.7672074e-05 estimated relative force accuracy = 1.2272576e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 1.8478274e-13 -13.66445 21635.462 21635.462 21635.462 -1.1599022e-09 5.9404959e-09 5.7289438e-09 -13.66445 21635.462 21635.462 21635.462 -1.1599022e-09 5.9404959e-09 5.7289438e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 12 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43096 ave 43096 max 43096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43096 Ave neighs/atom = 3591.3333 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)" variable minpress string $(abs(press)) variable minpress string 21635.461880735419982 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 0.00092198926312487530701 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092198926312487530701 4.2138860707368754888 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092198926312487530701 4.2138860707368754888 y final 0.00092198926312492713187 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092198926312487530701 4.2138860707368754888 y final 0.00092198926312492713187 4.2138860707368754888 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092198926312487530701 4.2138860707368754888 y final 0.00092198926312492713187 4.2138860707368754888 z final 0.00092198926312447122486 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092198926312487530701 4.2138860707368754888 y final 0.00092198926312492713187 4.2138860707368754888 z final 0.00092198926312447122486 4.2138860707368754888 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092198926312487530701 4.2138860707368754888 y final 0.00092198926312492713187 4.2138860707368754888 z final 0.00092198926312447122486 4.2138860707368754888 xy final -1.0311518587042820225e-17 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092198926312487530701 4.2138860707368754888 y final 0.00092198926312492713187 4.2138860707368754888 z final 0.00092198926312447122486 4.2138860707368754888 xy final -1.0311518587042820225e-17 xz final 5.9255790202215371071e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092198926312487530701 4.2138860707368754888 y final 0.00092198926312492713187 4.2138860707368754888 z final 0.00092198926312447122486 4.2138860707368754888 xy final -1.0311518587042820225e-17 xz final 5.9255790202215371071e-16 yz final 6.6165957230883471109e-16 remap Changing box ... triclinic box = (0.00092198926 0.00092175784 0.00092175784) to (4.2138861 4.2128284 4.2128284) with tilt (-1.030893e-17 5.9240917e-16 6.6149349e-16) triclinic box = (0.00092198926 0.00092198926 0.00092175784) to (4.2138861 4.2138861 4.2128284) with tilt (-1.030893e-17 5.9240917e-16 6.6149349e-16) triclinic box = (0.00092198926 0.00092198926 0.00092198926) to (4.2138861 4.2138861 4.2138861) with tilt (-1.030893e-17 5.9240917e-16 6.6149349e-16) triclinic box = (0.00092198926 0.00092198926 0.00092198926) to (4.2138861 4.2138861 4.2138861) with tilt (-1.0311519e-17 5.9240917e-16 6.6149349e-16) triclinic box = (0.00092198926 0.00092198926 0.00092198926) to (4.2138861 4.2138861 4.2138861) with tilt (-1.0311519e-17 5.925579e-16 6.6149349e-16) triclinic box = (0.00092198926 0.00092198926 0.00092198926) to (4.2138861 4.2138861 4.2138861) with tilt (-1.0311519e-17 5.925579e-16 6.6165957e-16) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438363 estimated absolute RMS force accuracy = 1.7670175e-05 estimated relative force accuracy = 1.2271257e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 7.170653e-14 -13.664529 19816.567 19816.567 19816.567 2.2452098e-09 -4.2902928e-09 -4.5213318e-09 -13.664529 19816.567 19816.567 19816.567 2.2452098e-09 -4.2902928e-09 -4.5213318e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 12 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43096 ave 43096 max 43096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43096 Ave neighs/atom = 3591.3333 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)" variable minpress string $(abs(press)) variable minpress string 19816.566912506030349 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 0.00092222068613268784638 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092222068613268784638 4.2149437730638679156 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092222068613268784638 4.2149437730638679156 y final 0.00092222068613273967125 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092222068613268784638 4.2149437730638679156 y final 0.00092222068613273967125 4.2149437730638679156 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092222068613268784638 4.2149437730638679156 y final 0.00092222068613273967125 4.2149437730638679156 z final 0.00092222068613228365581 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092222068613268784638 4.2149437730638679156 y final 0.00092222068613273967125 4.2149437730638679156 z final 0.00092222068613228365581 4.2149437730638679156 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092222068613268784638 4.2149437730638679156 y final 0.00092222068613273967125 4.2149437730638679156 z final 0.00092222068613228365581 4.2149437730638679156 xy final -1.0314106819619889058e-17 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092222068613268784638 4.2149437730638679156 y final 0.00092222068613273967125 4.2149437730638679156 z final 0.00092222068613228365581 4.2149437730638679156 xy final -1.0314106819619889058e-17 xz final 5.9270663643531184311e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092222068613268784638 4.2149437730638679156 y final 0.00092222068613273967125 4.2149437730638679156 z final 0.00092222068613228365581 4.2149437730638679156 xy final -1.0314106819619889058e-17 xz final 5.9270663643531184311e-16 yz final 6.6182565151875154136e-16 remap Changing box ... triclinic box = (0.00092222069 0.00092198926 0.00092198926) to (4.2149438 4.2138861 4.2138861) with tilt (-1.0311519e-17 5.925579e-16 6.6165957e-16) triclinic box = (0.00092222069 0.00092222069 0.00092198926) to (4.2149438 4.2149438 4.2138861) with tilt (-1.0311519e-17 5.925579e-16 6.6165957e-16) triclinic box = (0.00092222069 0.00092222069 0.00092222069) to (4.2149438 4.2149438 4.2149438) with tilt (-1.0311519e-17 5.925579e-16 6.6165957e-16) triclinic box = (0.00092222069 0.00092222069 0.00092222069) to (4.2149438 4.2149438 4.2149438) with tilt (-1.0314107e-17 5.925579e-16 6.6165957e-16) triclinic box = (0.00092222069 0.00092222069 0.00092222069) to (4.2149438 4.2149438 4.2149438) with tilt (-1.0314107e-17 5.9270664e-16 6.6165957e-16) triclinic box = (0.00092222069 0.00092222069 0.00092222069) to (4.2149438 4.2149438 4.2149438) with tilt (-1.0314107e-17 5.9270664e-16 6.6182565e-16) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438108 estimated absolute RMS force accuracy = 1.7668283e-05 estimated relative force accuracy = 1.2269943e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 1.7597035e-13 -13.664566 18021.135 18021.135 18021.135 1.7848788e-09 6.7919037e-09 6.8348894e-09 -13.664566 18021.135 18021.135 18021.135 1.7848788e-09 6.7919037e-09 6.8348894e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 12 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43096 ave 43096 max 43096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43096 Ave neighs/atom = 3591.3333 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)" variable minpress string $(abs(press)) variable minpress string 18021.135105831472174 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 0.00092245210914050038576 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092245210914050038576 4.2160014753908603424 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092245210914050038576 4.2160014753908603424 y final 0.00092245210914055221062 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092245210914050038576 4.2160014753908603424 y final 0.00092245210914055221062 4.2160014753908603424 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092245210914050038576 4.2160014753908603424 y final 0.00092245210914055221062 4.2160014753908603424 z final 0.00092245210914009608677 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092245210914050038576 4.2160014753908603424 y final 0.00092245210914055221062 4.2160014753908603424 z final 0.00092245210914009608677 4.2160014753908603424 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092245210914050038576 4.2160014753908603424 y final 0.00092245210914055221062 4.2160014753908603424 z final 0.00092245210914009608677 4.2160014753908603424 xy final -1.0316695052196959431e-17 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092245210914050038576 4.2160014753908603424 y final 0.00092245210914055221062 4.2160014753908603424 z final 0.00092245210914009608677 4.2160014753908603424 xy final -1.0316695052196959431e-17 xz final 5.9285537084847007412e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092245210914050038576 4.2160014753908603424 y final 0.00092245210914055221062 4.2160014753908603424 z final 0.00092245210914009608677 4.2160014753908603424 xy final -1.0316695052196959431e-17 xz final 5.9285537084847007412e-16 yz final 6.6199173072866847024e-16 remap Changing box ... triclinic box = (0.00092245211 0.00092222069 0.00092222069) to (4.2160015 4.2149438 4.2149438) with tilt (-1.0314107e-17 5.9270664e-16 6.6182565e-16) triclinic box = (0.00092245211 0.00092245211 0.00092222069) to (4.2160015 4.2160015 4.2149438) with tilt (-1.0314107e-17 5.9270664e-16 6.6182565e-16) triclinic box = (0.00092245211 0.00092245211 0.00092245211) to (4.2160015 4.2160015 4.2160015) with tilt (-1.0314107e-17 5.9270664e-16 6.6182565e-16) triclinic box = (0.00092245211 0.00092245211 0.00092245211) to (4.2160015 4.2160015 4.2160015) with tilt (-1.0316695e-17 5.9270664e-16 6.6182565e-16) triclinic box = (0.00092245211 0.00092245211 0.00092245211) to (4.2160015 4.2160015 4.2160015) with tilt (-1.0316695e-17 5.9285537e-16 6.6182565e-16) triclinic box = (0.00092245211 0.00092245211 0.00092245211) to (4.2160015 4.2160015 4.2160015) with tilt (-1.0316695e-17 5.9285537e-16 6.6199173e-16) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437853 estimated absolute RMS force accuracy = 1.7666397e-05 estimated relative force accuracy = 1.2268634e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 3.8743314e-14 -13.664622 16216.028 16216.028 16216.028 -2.5840359e-09 1.1159922e-09 6.6793903e-10 -13.664622 16216.028 16216.028 16216.028 -2.5840359e-09 1.1159922e-09 6.6793903e-10 Loop time of 4.51e-07 on 1 procs for 0 steps with 12 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 3543.3333 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)" variable minpress string $(abs(press)) variable minpress string 16216.027664500392348 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 0.00092268353214831281672 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092268353214831281672 4.2170591777178527693 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092268353214831281672 4.2170591777178527693 y final 0.00092268353214836464158 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092268353214831281672 4.2170591777178527693 y final 0.00092268353214836464158 4.2170591777178527693 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092268353214831281672 4.2170591777178527693 y final 0.00092268353214836464158 4.2170591777178527693 z final 0.00092268353214790840931 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092268353214831281672 4.2170591777178527693 y final 0.00092268353214836464158 4.2170591777178527693 z final 0.00092268353214790840931 4.2170591777178527693 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092268353214831281672 4.2170591777178527693 y final 0.00092268353214836464158 4.2170591777178527693 z final 0.00092268353214790840931 4.2170591777178527693 xy final -1.0319283284774028264e-17 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092268353214831281672 4.2170591777178527693 y final 0.00092268353214836464158 4.2170591777178527693 z final 0.00092268353214790840931 4.2170591777178527693 xy final -1.0319283284774028264e-17 xz final 5.9300410526162820652e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092268353214831281672 4.2170591777178527693 y final 0.00092268353214836464158 4.2170591777178527693 z final 0.00092268353214790840931 4.2170591777178527693 xy final -1.0319283284774028264e-17 xz final 5.9300410526162820652e-16 yz final 6.6215780993858530051e-16 remap Changing box ... triclinic box = (0.00092268353 0.00092245211 0.00092245211) to (4.2170592 4.2160015 4.2160015) with tilt (-1.0316695e-17 5.9285537e-16 6.6199173e-16) triclinic box = (0.00092268353 0.00092268353 0.00092245211) to (4.2170592 4.2170592 4.2160015) with tilt (-1.0316695e-17 5.9285537e-16 6.6199173e-16) triclinic box = (0.00092268353 0.00092268353 0.00092268353) to (4.2170592 4.2170592 4.2170592) with tilt (-1.0316695e-17 5.9285537e-16 6.6199173e-16) triclinic box = (0.00092268353 0.00092268353 0.00092268353) to (4.2170592 4.2170592 4.2170592) with tilt (-1.0319283e-17 5.9285537e-16 6.6199173e-16) triclinic box = (0.00092268353 0.00092268353 0.00092268353) to (4.2170592 4.2170592 4.2170592) with tilt (-1.0319283e-17 5.9300411e-16 6.6199173e-16) triclinic box = (0.00092268353 0.00092268353 0.00092268353) to (4.2170592 4.2170592 4.2170592) with tilt (-1.0319283e-17 5.9300411e-16 6.6215781e-16) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437598 estimated absolute RMS force accuracy = 1.7664518e-05 estimated relative force accuracy = 1.2267329e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 8.2329976e-14 -13.664668 14420.323 14420.323 14420.323 2.2827064e-10 2.2250748e-09 1.9911409e-09 -13.664668 14420.323 14420.323 14420.323 2.2827064e-10 2.2250748e-09 1.9911409e-09 Loop time of 6.382e-06 on 1 procs for 0 steps with 12 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.382e-06 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 3543.3333 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)" variable minpress string $(abs(press)) variable minpress string 14420.322739044579066 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 0.00092291495515612524767 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092291495515612524767 4.2181168800448443079 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092291495515612524767 4.2181168800448443079 y final 0.00092291495515617707254 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092291495515612524767 4.2181168800448443079 y final 0.00092291495515617707254 4.2181168800448443079 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092291495515612524767 4.2181168800448443079 y final 0.00092291495515617707254 4.2181168800448443079 z final 0.00092291495515572073184 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092291495515612524767 4.2181168800448443079 y final 0.00092291495515617707254 4.2181168800448443079 z final 0.00092291495515572073184 4.2181168800448443079 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092291495515612524767 4.2181168800448443079 y final 0.00092291495515617707254 4.2181168800448443079 z final 0.00092291495515572073184 4.2181168800448443079 xy final -1.0321871517351097096e-17 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092291495515612524767 4.2181168800448443079 y final 0.00092291495515617707254 4.2181168800448443079 z final 0.00092291495515572073184 4.2181168800448443079 xy final -1.0321871517351097096e-17 xz final 5.9315283967478633892e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092291495515612524767 4.2181168800448443079 y final 0.00092291495515617707254 4.2181168800448443079 z final 0.00092291495515572073184 4.2181168800448443079 xy final -1.0321871517351097096e-17 xz final 5.9315283967478633892e-16 yz final 6.6232388914850213078e-16 remap Changing box ... triclinic box = (0.00092291496 0.00092268353 0.00092268353) to (4.2181169 4.2170592 4.2170592) with tilt (-1.0319283e-17 5.9300411e-16 6.6215781e-16) triclinic box = (0.00092291496 0.00092291496 0.00092268353) to (4.2181169 4.2181169 4.2170592) with tilt (-1.0319283e-17 5.9300411e-16 6.6215781e-16) triclinic box = (0.00092291496 0.00092291496 0.00092291496) to (4.2181169 4.2181169 4.2181169) with tilt (-1.0319283e-17 5.9300411e-16 6.6215781e-16) triclinic box = (0.00092291496 0.00092291496 0.00092291496) to (4.2181169 4.2181169 4.2181169) with tilt (-1.0321872e-17 5.9300411e-16 6.6215781e-16) triclinic box = (0.00092291496 0.00092291496 0.00092291496) to (4.2181169 4.2181169 4.2181169) with tilt (-1.0321872e-17 5.9315284e-16 6.6215781e-16) triclinic box = (0.00092291496 0.00092291496 0.00092291496) to (4.2181169 4.2181169 4.2181169) with tilt (-1.0321872e-17 5.9315284e-16 6.6232389e-16) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437343 estimated absolute RMS force accuracy = 1.7662646e-05 estimated relative force accuracy = 1.2266029e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 3.5971226e-14 -13.664736 12584.733 12584.733 12584.733 5.4130377e-10 -9.7577013e-11 -5.2604087e-10 -13.664736 12584.733 12584.733 12584.733 5.4130377e-10 -9.7577013e-11 -5.2604087e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 12 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 3543.3333 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)" variable minpress string $(abs(press)) variable minpress string 12584.733479503121998 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 0.00092314637816393767863 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092314637816393767863 4.2191745823718367348 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092314637816393767863 4.2191745823718367348 y final 0.00092314637816398961191 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092314637816393767863 4.2191745823718367348 y final 0.00092314637816398961191 4.2191745823718367348 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092314637816393767863 4.2191745823718367348 y final 0.00092314637816398961191 4.2191745823718367348 z final 0.00092314637816353305438 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092314637816393767863 4.2191745823718367348 y final 0.00092314637816398961191 4.2191745823718367348 z final 0.00092314637816353305438 4.2191745823718367348 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092314637816393767863 4.2191745823718367348 y final 0.00092314637816398961191 4.2191745823718367348 z final 0.00092314637816353305438 4.2191745823718367348 xy final -1.0324459749928165928e-17 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092314637816393767863 4.2191745823718367348 y final 0.00092314637816398961191 4.2191745823718367348 z final 0.00092314637816353305438 4.2191745823718367348 xy final -1.0324459749928165928e-17 xz final 5.9330157408794456993e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092314637816393767863 4.2191745823718367348 y final 0.00092314637816398961191 4.2191745823718367348 z final 0.00092314637816353305438 4.2191745823718367348 xy final -1.0324459749928165928e-17 xz final 5.9330157408794456993e-16 yz final 6.6248996835841905966e-16 remap Changing box ... triclinic box = (0.00092314638 0.00092291496 0.00092291496) to (4.2191746 4.2181169 4.2181169) with tilt (-1.0321872e-17 5.9315284e-16 6.6232389e-16) triclinic box = (0.00092314638 0.00092314638 0.00092291496) to (4.2191746 4.2191746 4.2181169) with tilt (-1.0321872e-17 5.9315284e-16 6.6232389e-16) triclinic box = (0.00092314638 0.00092314638 0.00092314638) to (4.2191746 4.2191746 4.2191746) with tilt (-1.0321872e-17 5.9315284e-16 6.6232389e-16) triclinic box = (0.00092314638 0.00092314638 0.00092314638) to (4.2191746 4.2191746 4.2191746) with tilt (-1.032446e-17 5.9315284e-16 6.6232389e-16) triclinic box = (0.00092314638 0.00092314638 0.00092314638) to (4.2191746 4.2191746 4.2191746) with tilt (-1.032446e-17 5.9330157e-16 6.6232389e-16) triclinic box = (0.00092314638 0.00092314638 0.00092314638) to (4.2191746 4.2191746 4.2191746) with tilt (-1.032446e-17 5.9330157e-16 6.6248997e-16) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437088 estimated absolute RMS force accuracy = 1.7660781e-05 estimated relative force accuracy = 1.2264734e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 2.4646951e-14 -13.664748 10807.315 10807.315 10807.315 1.0176259e-09 -3.7654567e-10 1.7693738e-10 -13.664748 10807.315 10807.315 10807.315 1.0176259e-09 -3.7654567e-10 1.7693738e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 12 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 3543.3333 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)" variable minpress string $(abs(press)) variable minpress string 10807.315461766542285 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 0.000923377801171750218 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.000923377801171750218 4.2202322846988291616 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.000923377801171750218 4.2202322846988291616 y final 0.00092337780117180215129 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.000923377801171750218 4.2202322846988291616 y final 0.00092337780117180215129 4.2202322846988291616 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.000923377801171750218 4.2202322846988291616 y final 0.00092337780117180215129 4.2202322846988291616 z final 0.00092337780117134548533 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.000923377801171750218 4.2202322846988291616 y final 0.00092337780117180215129 4.2202322846988291616 z final 0.00092337780117134548533 4.2202322846988291616 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.000923377801171750218 4.2202322846988291616 y final 0.00092337780117180215129 4.2202322846988291616 z final 0.00092337780117134548533 4.2202322846988291616 xy final -1.0327047982505234761e-17 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.000923377801171750218 4.2202322846988291616 y final 0.00092337780117180215129 4.2202322846988291616 z final 0.00092337780117134548533 4.2202322846988291616 xy final -1.0327047982505234761e-17 xz final 5.9345030850110270233e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.000923377801171750218 4.2202322846988291616 y final 0.00092337780117180215129 4.2202322846988291616 z final 0.00092337780117134548533 4.2202322846988291616 xy final -1.0327047982505234761e-17 xz final 5.9345030850110270233e-16 yz final 6.6265604756833598853e-16 remap Changing box ... triclinic box = (0.0009233778 0.00092314638 0.00092314638) to (4.2202323 4.2191746 4.2191746) with tilt (-1.032446e-17 5.9330157e-16 6.6248997e-16) triclinic box = (0.0009233778 0.0009233778 0.00092314638) to (4.2202323 4.2202323 4.2191746) with tilt (-1.032446e-17 5.9330157e-16 6.6248997e-16) triclinic box = (0.0009233778 0.0009233778 0.0009233778) to (4.2202323 4.2202323 4.2202323) with tilt (-1.032446e-17 5.9330157e-16 6.6248997e-16) triclinic box = (0.0009233778 0.0009233778 0.0009233778) to (4.2202323 4.2202323 4.2202323) with tilt (-1.0327048e-17 5.9330157e-16 6.6248997e-16) triclinic box = (0.0009233778 0.0009233778 0.0009233778) to (4.2202323 4.2202323 4.2202323) with tilt (-1.0327048e-17 5.9345031e-16 6.6248997e-16) triclinic box = (0.0009233778 0.0009233778 0.0009233778) to (4.2202323 4.2202323 4.2202323) with tilt (-1.0327048e-17 5.9345031e-16 6.6265605e-16) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436833 estimated absolute RMS force accuracy = 1.7658923e-05 estimated relative force accuracy = 1.2263443e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 1.8952895e-13 -13.664784 9025.1997 9025.1997 9025.1997 4.1335824e-10 7.9864378e-09 7.9498073e-09 -13.664784 9025.1997 9025.1997 9025.1997 4.1335824e-10 7.9864378e-09 7.9498073e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 12 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 3543.3333 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)" variable minpress string $(abs(press)) variable minpress string 9025.1996780827721523 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 0.00092360922417956264896 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092360922417956264896 4.2212899870258215884 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092360922417956264896 4.2212899870258215884 y final 0.00092360922417961458224 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092360922417956264896 4.2212899870258215884 y final 0.00092360922417961458224 4.2212899870258215884 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092360922417956264896 4.2212899870258215884 y final 0.00092360922417961458224 4.2212899870258215884 z final 0.00092360922417915791629 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092360922417956264896 4.2212899870258215884 y final 0.00092360922417961458224 4.2212899870258215884 z final 0.00092360922417915791629 4.2212899870258215884 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092360922417956264896 4.2212899870258215884 y final 0.00092360922417961458224 4.2212899870258215884 z final 0.00092360922417915791629 4.2212899870258215884 xy final -1.0329636215082303593e-17 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092360922417956264896 4.2212899870258215884 y final 0.00092360922417961458224 4.2212899870258215884 z final 0.00092360922417915791629 4.2212899870258215884 xy final -1.0329636215082303593e-17 xz final 5.9359904291426093334e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092360922417956264896 4.2212899870258215884 y final 0.00092360922417961458224 4.2212899870258215884 z final 0.00092360922417915791629 4.2212899870258215884 xy final -1.0329636215082303593e-17 xz final 5.9359904291426093334e-16 yz final 6.628221267782528188e-16 remap Changing box ... triclinic box = (0.00092360922 0.0009233778 0.0009233778) to (4.22129 4.2202323 4.2202323) with tilt (-1.0327048e-17 5.9345031e-16 6.6265605e-16) triclinic box = (0.00092360922 0.00092360922 0.0009233778) to (4.22129 4.22129 4.2202323) with tilt (-1.0327048e-17 5.9345031e-16 6.6265605e-16) triclinic box = (0.00092360922 0.00092360922 0.00092360922) to (4.22129 4.22129 4.22129) with tilt (-1.0327048e-17 5.9345031e-16 6.6265605e-16) triclinic box = (0.00092360922 0.00092360922 0.00092360922) to (4.22129 4.22129 4.22129) with tilt (-1.0329636e-17 5.9345031e-16 6.6265605e-16) triclinic box = (0.00092360922 0.00092360922 0.00092360922) to (4.22129 4.22129 4.22129) with tilt (-1.0329636e-17 5.9359904e-16 6.6265605e-16) triclinic box = (0.00092360922 0.00092360922 0.00092360922) to (4.22129 4.22129 4.22129) with tilt (-1.0329636e-17 5.9359904e-16 6.6282213e-16) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436578 estimated absolute RMS force accuracy = 1.7657072e-05 estimated relative force accuracy = 1.2262158e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 1.44669e-13 -13.664828 7253.5339 7253.5339 7253.5339 2.2426769e-10 -9.487203e-09 -9.5446509e-09 -13.664828 7253.5339 7253.5339 7253.5339 2.2426769e-10 -9.487203e-09 -9.5446509e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 12 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 3543.3333 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)" variable minpress string $(abs(press)) variable minpress string 7253.5339322367226487 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 0.00092384064718737507992 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092384064718737507992 4.2223476893528131271 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092384064718737507992 4.2223476893528131271 y final 0.0009238406471874270132 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092384064718737507992 4.2223476893528131271 y final 0.0009238406471874270132 4.2223476893528131271 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092384064718737507992 4.2223476893528131271 y final 0.0009238406471874270132 4.2223476893528131271 z final 0.00092384064718697023882 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092384064718737507992 4.2223476893528131271 y final 0.0009238406471874270132 4.2223476893528131271 z final 0.00092384064718697023882 4.2223476893528131271 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092384064718737507992 4.2223476893528131271 y final 0.0009238406471874270132 4.2223476893528131271 z final 0.00092384064718697023882 4.2223476893528131271 xy final -1.0332224447659372426e-17 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092384064718737507992 4.2223476893528131271 y final 0.0009238406471874270132 4.2223476893528131271 z final 0.00092384064718697023882 4.2223476893528131271 xy final -1.0332224447659372426e-17 xz final 5.9374777732741906574e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092384064718737507992 4.2223476893528131271 y final 0.0009238406471874270132 4.2223476893528131271 z final 0.00092384064718697023882 4.2223476893528131271 xy final -1.0332224447659372426e-17 xz final 5.9374777732741906574e-16 yz final 6.6298820598816964907e-16 remap Changing box ... triclinic box = (0.00092384065 0.00092360922 0.00092360922) to (4.2223477 4.22129 4.22129) with tilt (-1.0329636e-17 5.9359904e-16 6.6282213e-16) triclinic box = (0.00092384065 0.00092384065 0.00092360922) to (4.2223477 4.2223477 4.22129) with tilt (-1.0329636e-17 5.9359904e-16 6.6282213e-16) triclinic box = (0.00092384065 0.00092384065 0.00092384065) to (4.2223477 4.2223477 4.2223477) with tilt (-1.0329636e-17 5.9359904e-16 6.6282213e-16) triclinic box = (0.00092384065 0.00092384065 0.00092384065) to (4.2223477 4.2223477 4.2223477) with tilt (-1.0332224e-17 5.9359904e-16 6.6282213e-16) triclinic box = (0.00092384065 0.00092384065 0.00092384065) to (4.2223477 4.2223477 4.2223477) with tilt (-1.0332224e-17 5.9374778e-16 6.6282213e-16) triclinic box = (0.00092384065 0.00092384065 0.00092384065) to (4.2223477 4.2223477 4.2223477) with tilt (-1.0332224e-17 5.9374778e-16 6.6298821e-16) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436323 estimated absolute RMS force accuracy = 1.7655228e-05 estimated relative force accuracy = 1.2260877e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 1.4507145e-13 -13.664824 5492.6912 5492.6912 5492.6912 -4.4058206e-10 -6.1563747e-09 -6.6700792e-09 -13.664824 5492.6912 5492.6912 5492.6912 -4.4058206e-10 -6.1563747e-09 -6.6700792e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 12 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 3543.3333 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)" variable minpress string $(abs(press)) variable minpress string 5492.6912089467068654 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 0.00092407207019518751087 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092407207019518751087 4.2234053916798055539 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092407207019518751087 4.2234053916798055539 y final 0.00092407207019523944416 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092407207019518751087 4.2234053916798055539 y final 0.00092407207019523944416 4.2234053916798055539 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092407207019518751087 4.2234053916798055539 y final 0.00092407207019523944416 4.2234053916798055539 z final 0.00092407207019478256136 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092407207019518751087 4.2234053916798055539 y final 0.00092407207019523944416 4.2234053916798055539 z final 0.00092407207019478256136 4.2234053916798055539 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092407207019518751087 4.2234053916798055539 y final 0.00092407207019523944416 4.2234053916798055539 z final 0.00092407207019478256136 4.2234053916798055539 xy final -1.0334812680236441258e-17 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092407207019518751087 4.2234053916798055539 y final 0.00092407207019523944416 4.2234053916798055539 z final 0.00092407207019478256136 4.2234053916798055539 xy final -1.0334812680236441258e-17 xz final 5.9389651174057719814e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092407207019518751087 4.2234053916798055539 y final 0.00092407207019523944416 4.2234053916798055539 z final 0.00092407207019478256136 4.2234053916798055539 xy final -1.0334812680236441258e-17 xz final 5.9389651174057719814e-16 yz final 6.6315428519808657795e-16 remap Changing box ... triclinic box = (0.00092407207 0.00092384065 0.00092384065) to (4.2234054 4.2223477 4.2223477) with tilt (-1.0332224e-17 5.9374778e-16 6.6298821e-16) triclinic box = (0.00092407207 0.00092407207 0.00092384065) to (4.2234054 4.2234054 4.2223477) with tilt (-1.0332224e-17 5.9374778e-16 6.6298821e-16) triclinic box = (0.00092407207 0.00092407207 0.00092407207) to (4.2234054 4.2234054 4.2234054) with tilt (-1.0332224e-17 5.9374778e-16 6.6298821e-16) triclinic box = (0.00092407207 0.00092407207 0.00092407207) to (4.2234054 4.2234054 4.2234054) with tilt (-1.0334813e-17 5.9374778e-16 6.6298821e-16) triclinic box = (0.00092407207 0.00092407207 0.00092407207) to (4.2234054 4.2234054 4.2234054) with tilt (-1.0334813e-17 5.9389651e-16 6.6298821e-16) triclinic box = (0.00092407207 0.00092407207 0.00092407207) to (4.2234054 4.2234054 4.2234054) with tilt (-1.0334813e-17 5.9389651e-16 6.6315429e-16) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436069 estimated absolute RMS force accuracy = 1.7653391e-05 estimated relative force accuracy = 1.2259601e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 6.0240007e-14 -13.664827 3735.4561 3735.4561 3735.4561 -2.1238901e-09 -2.2326303e-09 -2.1218096e-09 -13.664827 3735.4561 3735.4561 3735.4561 -2.1238901e-09 -2.2326303e-09 -2.1218096e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 12 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 3543.3333 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)" variable minpress string $(abs(press)) variable minpress string 3735.4561293707397454 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 0.00092430349320300005025 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092430349320300005025 4.2244630940067979807 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092430349320300005025 4.2244630940067979807 y final 0.00092430349320305209195 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092430349320300005025 4.2244630940067979807 y final 0.00092430349320305209195 4.2244630940067979807 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092430349320300005025 4.2244630940067979807 y final 0.00092430349320305209195 4.2244630940067979807 z final 0.00092430349320259499232 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092430349320300005025 4.2244630940067979807 y final 0.00092430349320305209195 4.2244630940067979807 z final 0.00092430349320259499232 4.2244630940067979807 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092430349320300005025 4.2244630940067979807 y final 0.00092430349320305209195 4.2244630940067979807 z final 0.00092430349320259499232 4.2244630940067979807 xy final -1.0337400912813511632e-17 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092430349320300005025 4.2244630940067979807 y final 0.00092430349320305209195 4.2244630940067979807 z final 0.00092430349320259499232 4.2244630940067979807 xy final -1.0337400912813511632e-17 xz final 5.9404524615373542915e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092430349320300005025 4.2244630940067979807 y final 0.00092430349320305209195 4.2244630940067979807 z final 0.00092430349320259499232 4.2244630940067979807 xy final -1.0337400912813511632e-17 xz final 5.9404524615373542915e-16 yz final 6.6332036440800350683e-16 remap Changing box ... triclinic box = (0.00092430349 0.00092407207 0.00092407207) to (4.2244631 4.2234054 4.2234054) with tilt (-1.0334813e-17 5.9389651e-16 6.6315429e-16) triclinic box = (0.00092430349 0.00092430349 0.00092407207) to (4.2244631 4.2244631 4.2234054) with tilt (-1.0334813e-17 5.9389651e-16 6.6315429e-16) triclinic box = (0.00092430349 0.00092430349 0.00092430349) to (4.2244631 4.2244631 4.2244631) with tilt (-1.0334813e-17 5.9389651e-16 6.6315429e-16) triclinic box = (0.00092430349 0.00092430349 0.00092430349) to (4.2244631 4.2244631 4.2244631) with tilt (-1.0337401e-17 5.9389651e-16 6.6315429e-16) triclinic box = (0.00092430349 0.00092430349 0.00092430349) to (4.2244631 4.2244631 4.2244631) with tilt (-1.0337401e-17 5.9404525e-16 6.6315429e-16) triclinic box = (0.00092430349 0.00092430349 0.00092430349) to (4.2244631 4.2244631 4.2244631) with tilt (-1.0337401e-17 5.9404525e-16 6.6332036e-16) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435814 estimated absolute RMS force accuracy = 1.7651561e-05 estimated relative force accuracy = 1.225833e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 9.7144515e-14 -13.664858 1976.6146 1976.6146 1976.6146 4.5731207e-10 9.1287022e-09 9.7605167e-09 -13.664858 1976.6146 1976.6146 1976.6146 4.5731207e-10 9.1287022e-09 9.7605167e-09 Loop time of 4.7e-07 on 1 procs for 0 steps with 12 atoms 212.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 3543.3333 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)" variable minpress string $(abs(press)) variable minpress string 1976.6146071872260563 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 0.0009245349162108124812 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.0009245349162108124812 4.2255207963337895194 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.0009245349162108124812 4.2255207963337895194 y final 0.00092453491621086452291 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.0009245349162108124812 4.2255207963337895194 y final 0.00092453491621086452291 4.2255207963337895194 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.0009245349162108124812 4.2255207963337895194 y final 0.00092453491621086452291 4.2255207963337895194 z final 0.00092453491621040731485 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.0009245349162108124812 4.2255207963337895194 y final 0.00092453491621086452291 4.2255207963337895194 z final 0.00092453491621040731485 4.2255207963337895194 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.0009245349162108124812 4.2255207963337895194 y final 0.00092453491621086452291 4.2255207963337895194 z final 0.00092453491621040731485 4.2255207963337895194 xy final -1.0339989145390580464e-17 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.0009245349162108124812 4.2255207963337895194 y final 0.00092453491621086452291 4.2255207963337895194 z final 0.00092453491621040731485 4.2255207963337895194 xy final -1.0339989145390580464e-17 xz final 5.9419398056689356156e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.0009245349162108124812 4.2255207963337895194 y final 0.00092453491621086452291 4.2255207963337895194 z final 0.00092453491621040731485 4.2255207963337895194 xy final -1.0339989145390580464e-17 xz final 5.9419398056689356156e-16 yz final 6.634864436179203371e-16 remap Changing box ... triclinic box = (0.00092453492 0.00092430349 0.00092430349) to (4.2255208 4.2244631 4.2244631) with tilt (-1.0337401e-17 5.9404525e-16 6.6332036e-16) triclinic box = (0.00092453492 0.00092453492 0.00092430349) to (4.2255208 4.2255208 4.2244631) with tilt (-1.0337401e-17 5.9404525e-16 6.6332036e-16) triclinic box = (0.00092453492 0.00092453492 0.00092453492) to (4.2255208 4.2255208 4.2255208) with tilt (-1.0337401e-17 5.9404525e-16 6.6332036e-16) triclinic box = (0.00092453492 0.00092453492 0.00092453492) to (4.2255208 4.2255208 4.2255208) with tilt (-1.0339989e-17 5.9404525e-16 6.6332036e-16) triclinic box = (0.00092453492 0.00092453492 0.00092453492) to (4.2255208 4.2255208 4.2255208) with tilt (-1.0339989e-17 5.9419398e-16 6.6332036e-16) triclinic box = (0.00092453492 0.00092453492 0.00092453492) to (4.2255208 4.2255208 4.2255208) with tilt (-1.0339989e-17 5.9419398e-16 6.6348644e-16) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435559 estimated absolute RMS force accuracy = 1.7649738e-05 estimated relative force accuracy = 1.2257065e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 4.5963233e-14 -13.664861 229.04555 229.04555 229.04555 1.383613e-09 3.2118444e-09 2.8238104e-09 -13.664861 229.04555 229.04555 229.04555 1.383613e-09 3.2118444e-09 2.8238104e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 12 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 3543.3333 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)" variable minpress string $(abs(press)) variable minpress string 229.04555095878498605 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 0.00092476633921862502058 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092476633921862502058 4.2265784986607819462 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092476633921862502058 4.2265784986607819462 y final 0.00092476633921867695386 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092476633921862502058 4.2265784986607819462 y final 0.00092476633921867695386 4.2265784986607819462 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092476633921862502058 4.2265784986607819462 y final 0.00092476633921867695386 4.2265784986607819462 z final 0.00092476633921821963739 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092476633921862502058 4.2265784986607819462 y final 0.00092476633921867695386 4.2265784986607819462 z final 0.00092476633921821963739 4.2265784986607819462 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092476633921862502058 4.2265784986607819462 y final 0.00092476633921867695386 4.2265784986607819462 z final 0.00092476633921821963739 4.2265784986607819462 xy final -1.0342577377967649297e-17 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092476633921862502058 4.2265784986607819462 y final 0.00092476633921867695386 4.2265784986607819462 z final 0.00092476633921821963739 4.2265784986607819462 xy final -1.0342577377967649297e-17 xz final 5.9434271498005169396e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092476633921862502058 4.2265784986607819462 y final 0.00092476633921867695386 4.2265784986607819462 z final 0.00092476633921821963739 4.2265784986607819462 xy final -1.0342577377967649297e-17 xz final 5.9434271498005169396e-16 yz final 6.6365252282783716737e-16 remap Changing box ... triclinic box = (0.00092476634 0.00092453492 0.00092453492) to (4.2265785 4.2255208 4.2255208) with tilt (-1.0339989e-17 5.9419398e-16 6.6348644e-16) triclinic box = (0.00092476634 0.00092476634 0.00092453492) to (4.2265785 4.2265785 4.2255208) with tilt (-1.0339989e-17 5.9419398e-16 6.6348644e-16) triclinic box = (0.00092476634 0.00092476634 0.00092476634) to (4.2265785 4.2265785 4.2265785) with tilt (-1.0339989e-17 5.9419398e-16 6.6348644e-16) triclinic box = (0.00092476634 0.00092476634 0.00092476634) to (4.2265785 4.2265785 4.2265785) with tilt (-1.0342577e-17 5.9419398e-16 6.6348644e-16) triclinic box = (0.00092476634 0.00092476634 0.00092476634) to (4.2265785 4.2265785 4.2265785) with tilt (-1.0342577e-17 5.9434271e-16 6.6348644e-16) triclinic box = (0.00092476634 0.00092476634 0.00092476634) to (4.2265785 4.2265785 4.2265785) with tilt (-1.0342577e-17 5.9434271e-16 6.6365252e-16) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435305 estimated absolute RMS force accuracy = 1.7647923e-05 estimated relative force accuracy = 1.2255804e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 4.5963233e-14 -13.664844 -1509.1212 -1509.1212 -1509.1212 3.0867778e-10 -8.4678322e-10 -9.659952e-10 -13.664844 -1509.1212 -1509.1212 -1509.1212 3.0867778e-10 -8.4678322e-10 -9.659952e-10 Loop time of 4.51e-07 on 1 procs for 0 steps with 12 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 3543.3333 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 0.00092499776222643745154 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092499776222643745154 4.2276362009877743731 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092499776222643745154 4.2276362009877743731 y final 0.00092499776222648938482 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092499776222643745154 4.2276362009877743731 y final 0.00092499776222648938482 4.2276362009877743731 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092499776222643745154 4.2276362009877743731 y final 0.00092499776222648938482 4.2276362009877743731 z final 0.00092499776222603206834 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092499776222643745154 4.2276362009877743731 y final 0.00092499776222648938482 4.2276362009877743731 z final 0.00092499776222603206834 4.2276362009877743731 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092499776222643745154 4.2276362009877743731 y final 0.00092499776222648938482 4.2276362009877743731 z final 0.00092499776222603206834 4.2276362009877743731 xy final -1.0345165610544718129e-17 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092499776222643745154 4.2276362009877743731 y final 0.00092499776222648938482 4.2276362009877743731 z final 0.00092499776222603206834 4.2276362009877743731 xy final -1.0345165610544718129e-17 xz final 5.9449144939320992497e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092499776222643745154 4.2276362009877743731 y final 0.00092499776222648938482 4.2276362009877743731 z final 0.00092499776222603206834 4.2276362009877743731 xy final -1.0345165610544718129e-17 xz final 5.9449144939320992497e-16 yz final 6.6381860203775399764e-16 remap Changing box ... triclinic box = (0.00092499776 0.00092476634 0.00092476634) to (4.2276362 4.2265785 4.2265785) with tilt (-1.0342577e-17 5.9434271e-16 6.6365252e-16) triclinic box = (0.00092499776 0.00092499776 0.00092476634) to (4.2276362 4.2276362 4.2265785) with tilt (-1.0342577e-17 5.9434271e-16 6.6365252e-16) triclinic box = (0.00092499776 0.00092499776 0.00092499776) to (4.2276362 4.2276362 4.2276362) with tilt (-1.0342577e-17 5.9434271e-16 6.6365252e-16) triclinic box = (0.00092499776 0.00092499776 0.00092499776) to (4.2276362 4.2276362 4.2276362) with tilt (-1.0345166e-17 5.9434271e-16 6.6365252e-16) triclinic box = (0.00092499776 0.00092499776 0.00092499776) to (4.2276362 4.2276362 4.2276362) with tilt (-1.0345166e-17 5.9449145e-16 6.6365252e-16) triclinic box = (0.00092499776 0.00092499776 0.00092499776) to (4.2276362 4.2276362 4.2276362) with tilt (-1.0345166e-17 5.9449145e-16 6.638186e-16) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843505 estimated absolute RMS force accuracy = 1.7646115e-05 estimated relative force accuracy = 1.2254549e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 6.4837025e-14 -13.664833 -3246.9936 -3246.9936 -3246.9936 3.3152829e-10 -8.033934e-10 -5.0256282e-10 -13.664833 -3246.9936 -3246.9936 -3246.9936 3.3152829e-10 -8.033934e-10 -5.0256282e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 12 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 3543.3333 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 0.00092522918523424999091 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092522918523424999091 4.2286939033147667999 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092522918523424999091 4.2286939033147667999 y final 0.00092522918523430203262 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092522918523424999091 4.2286939033147667999 y final 0.00092522918523430203262 4.2286939033147667999 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092522918523424999091 4.2286939033147667999 y final 0.00092522918523430203262 4.2286939033147667999 z final 0.0009252291852338444993 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092522918523424999091 4.2286939033147667999 y final 0.00092522918523430203262 4.2286939033147667999 z final 0.0009252291852338444993 4.2286939033147667999 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092522918523424999091 4.2286939033147667999 y final 0.00092522918523430203262 4.2286939033147667999 z final 0.0009252291852338444993 4.2286939033147667999 xy final -1.0347753843121786961e-17 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092522918523424999091 4.2286939033147667999 y final 0.00092522918523430203262 4.2286939033147667999 z final 0.0009252291852338444993 4.2286939033147667999 xy final -1.0347753843121786961e-17 xz final 5.9464018380636815598e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092522918523424999091 4.2286939033147667999 y final 0.00092522918523430203262 4.2286939033147667999 z final 0.0009252291852338444993 4.2286939033147667999 xy final -1.0347753843121786961e-17 xz final 5.9464018380636815598e-16 yz final 6.6398468124767092651e-16 remap Changing box ... triclinic box = (0.00092522919 0.00092499776 0.00092499776) to (4.2286939 4.2276362 4.2276362) with tilt (-1.0345166e-17 5.9449145e-16 6.638186e-16) triclinic box = (0.00092522919 0.00092522919 0.00092499776) to (4.2286939 4.2286939 4.2276362) with tilt (-1.0345166e-17 5.9449145e-16 6.638186e-16) triclinic box = (0.00092522919 0.00092522919 0.00092522919) to (4.2286939 4.2286939 4.2286939) with tilt (-1.0345166e-17 5.9449145e-16 6.638186e-16) triclinic box = (0.00092522919 0.00092522919 0.00092522919) to (4.2286939 4.2286939 4.2286939) with tilt (-1.0347754e-17 5.9449145e-16 6.638186e-16) triclinic box = (0.00092522919 0.00092522919 0.00092522919) to (4.2286939 4.2286939 4.2286939) with tilt (-1.0347754e-17 5.9464018e-16 6.638186e-16) triclinic box = (0.00092522919 0.00092522919 0.00092522919) to (4.2286939 4.2286939 4.2286939) with tilt (-1.0347754e-17 5.9464018e-16 6.6398468e-16) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434796 estimated absolute RMS force accuracy = 1.7644315e-05 estimated relative force accuracy = 1.2253299e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 1.001213e-13 -13.664851 -4984.2799 -4984.2799 -4984.2799 6.3507041e-10 -4.3491569e-09 -3.6678383e-09 -13.664851 -4984.2799 -4984.2799 -4984.2799 6.3507041e-10 -4.3491569e-09 -3.6678383e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 12 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 3543.3333 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 0.00092546060824206242187 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092546060824206242187 4.2297516056417583385 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092546060824206242187 4.2297516056417583385 y final 0.00092546060824211446357 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092546060824206242187 4.2297516056417583385 y final 0.00092546060824211446357 4.2297516056417583385 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092546060824206242187 4.2297516056417583385 y final 0.00092546060824211446357 4.2297516056417583385 z final 0.00092546060824165682183 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092546060824206242187 4.2297516056417583385 y final 0.00092546060824211446357 4.2297516056417583385 z final 0.00092546060824165682183 4.2297516056417583385 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092546060824206242187 4.2297516056417583385 y final 0.00092546060824211446357 4.2297516056417583385 z final 0.00092546060824165682183 4.2297516056417583385 xy final -1.0350342075698855794e-17 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092546060824206242187 4.2297516056417583385 y final 0.00092546060824211446357 4.2297516056417583385 z final 0.00092546060824165682183 4.2297516056417583385 xy final -1.0350342075698855794e-17 xz final 5.9478891821952628838e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092546060824206242187 4.2297516056417583385 y final 0.00092546060824211446357 4.2297516056417583385 z final 0.00092546060824165682183 4.2297516056417583385 xy final -1.0350342075698855794e-17 xz final 5.9478891821952628838e-16 yz final 6.6415076045758785539e-16 remap Changing box ... triclinic box = (0.00092546061 0.00092522919 0.00092522919) to (4.2297516 4.2286939 4.2286939) with tilt (-1.0347754e-17 5.9464018e-16 6.6398468e-16) triclinic box = (0.00092546061 0.00092546061 0.00092522919) to (4.2297516 4.2297516 4.2286939) with tilt (-1.0347754e-17 5.9464018e-16 6.6398468e-16) triclinic box = (0.00092546061 0.00092546061 0.00092546061) to (4.2297516 4.2297516 4.2297516) with tilt (-1.0347754e-17 5.9464018e-16 6.6398468e-16) triclinic box = (0.00092546061 0.00092546061 0.00092546061) to (4.2297516 4.2297516 4.2297516) with tilt (-1.0350342e-17 5.9464018e-16 6.6398468e-16) triclinic box = (0.00092546061 0.00092546061 0.00092546061) to (4.2297516 4.2297516 4.2297516) with tilt (-1.0350342e-17 5.9478892e-16 6.6398468e-16) triclinic box = (0.00092546061 0.00092546061 0.00092546061) to (4.2297516 4.2297516 4.2297516) with tilt (-1.0350342e-17 5.9478892e-16 6.6415076e-16) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434542 estimated absolute RMS force accuracy = 1.7642522e-05 estimated relative force accuracy = 1.2252054e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 1.2600337e-13 -13.664799 -6700.8647 -6700.8647 -6700.8647 4.5345825e-10 4.7829904e-09 4.5589789e-09 -13.664799 -6700.8647 -6700.8647 -6700.8647 4.5345825e-10 4.7829904e-09 4.5589789e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 12 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 3543.3333 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 0.00092569203124987485282 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092569203124987485282 4.2308093079687507654 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092569203124987485282 4.2308093079687507654 y final 0.00092569203124992689453 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092569203124987485282 4.2308093079687507654 y final 0.00092569203124992689453 4.2308093079687507654 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092569203124987485282 4.2308093079687507654 y final 0.00092569203124992689453 4.2308093079687507654 z final 0.00092569203124946914437 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092569203124987485282 4.2308093079687507654 y final 0.00092569203124992689453 4.2308093079687507654 z final 0.00092569203124946914437 4.2308093079687507654 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092569203124987485282 4.2308093079687507654 y final 0.00092569203124992689453 4.2308093079687507654 z final 0.00092569203124946914437 4.2308093079687507654 xy final -1.0352930308275924626e-17 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092569203124987485282 4.2308093079687507654 y final 0.00092569203124992689453 4.2308093079687507654 z final 0.00092569203124946914437 4.2308093079687507654 xy final -1.0352930308275924626e-17 xz final 5.9493765263268442078e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092569203124987485282 4.2308093079687507654 y final 0.00092569203124992689453 4.2308093079687507654 z final 0.00092569203124946914437 4.2308093079687507654 xy final -1.0352930308275924626e-17 xz final 5.9493765263268442078e-16 yz final 6.6431683966750468566e-16 remap Changing box ... triclinic box = (0.00092569203 0.00092546061 0.00092546061) to (4.2308093 4.2297516 4.2297516) with tilt (-1.0350342e-17 5.9478892e-16 6.6415076e-16) triclinic box = (0.00092569203 0.00092569203 0.00092546061) to (4.2308093 4.2308093 4.2297516) with tilt (-1.0350342e-17 5.9478892e-16 6.6415076e-16) triclinic box = (0.00092569203 0.00092569203 0.00092569203) to (4.2308093 4.2308093 4.2308093) with tilt (-1.0350342e-17 5.9478892e-16 6.6415076e-16) triclinic box = (0.00092569203 0.00092569203 0.00092569203) to (4.2308093 4.2308093 4.2308093) with tilt (-1.035293e-17 5.9478892e-16 6.6415076e-16) triclinic box = (0.00092569203 0.00092569203 0.00092569203) to (4.2308093 4.2308093 4.2308093) with tilt (-1.035293e-17 5.9493765e-16 6.6415076e-16) triclinic box = (0.00092569203 0.00092569203 0.00092569203) to (4.2308093 4.2308093 4.2308093) with tilt (-1.035293e-17 5.9493765e-16 6.6431684e-16) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434287 estimated absolute RMS force accuracy = 1.7640737e-05 estimated relative force accuracy = 1.2250814e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 6.2706784e-14 -13.66479 -8425.5101 -8425.5101 -8425.5101 1.6265383e-09 -1.3622397e-10 -1.5351428e-10 -13.66479 -8425.5101 -8425.5101 -8425.5101 1.6265383e-09 -1.3622397e-10 -1.5351428e-10 Loop time of 4.51e-07 on 1 procs for 0 steps with 12 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 3543.3333 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 0.0009259234542576873922 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.0009259234542576873922 4.2318670102957431922 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.0009259234542576873922 4.2318670102957431922 y final 0.0009259234542577394339 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.0009259234542576873922 4.2318670102957431922 y final 0.0009259234542577394339 4.2318670102957431922 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.0009259234542576873922 4.2318670102957431922 y final 0.0009259234542577394339 4.2318670102957431922 z final 0.00092592345425728157533 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.0009259234542576873922 4.2318670102957431922 y final 0.0009259234542577394339 4.2318670102957431922 z final 0.00092592345425728157533 4.2318670102957431922 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.0009259234542576873922 4.2318670102957431922 y final 0.0009259234542577394339 4.2318670102957431922 z final 0.00092592345425728157533 4.2318670102957431922 xy final -1.0355518540852995e-17 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.0009259234542576873922 4.2318670102957431922 y final 0.0009259234542577394339 4.2318670102957431922 z final 0.00092592345425728157533 4.2318670102957431922 xy final -1.0355518540852995e-17 xz final 5.9508638704584265179e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.0009259234542576873922 4.2318670102957431922 y final 0.0009259234542577394339 4.2318670102957431922 z final 0.00092592345425728157533 4.2318670102957431922 xy final -1.0355518540852995e-17 xz final 5.9508638704584265179e-16 yz final 6.6448291887742161454e-16 remap Changing box ... triclinic box = (0.00092592345 0.00092569203 0.00092569203) to (4.231867 4.2308093 4.2308093) with tilt (-1.035293e-17 5.9493765e-16 6.6431684e-16) triclinic box = (0.00092592345 0.00092592345 0.00092569203) to (4.231867 4.231867 4.2308093) with tilt (-1.035293e-17 5.9493765e-16 6.6431684e-16) triclinic box = (0.00092592345 0.00092592345 0.00092592345) to (4.231867 4.231867 4.231867) with tilt (-1.035293e-17 5.9493765e-16 6.6431684e-16) triclinic box = (0.00092592345 0.00092592345 0.00092592345) to (4.231867 4.231867 4.231867) with tilt (-1.0355519e-17 5.9493765e-16 6.6431684e-16) triclinic box = (0.00092592345 0.00092592345 0.00092592345) to (4.231867 4.231867 4.231867) with tilt (-1.0355519e-17 5.9508639e-16 6.6431684e-16) triclinic box = (0.00092592345 0.00092592345 0.00092592345) to (4.231867 4.231867 4.231867) with tilt (-1.0355519e-17 5.9508639e-16 6.6448292e-16) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434033 estimated absolute RMS force accuracy = 1.763896e-05 estimated relative force accuracy = 1.224958e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 7.0901618e-14 -13.664769 -10141.025 -10141.025 -10141.025 -2.3459046e-09 -3.7007504e-09 -3.3031828e-09 -13.664769 -10141.025 -10141.025 -10141.025 -2.3459046e-09 -3.7007504e-09 -3.3031828e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 12 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 3543.3333 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 0.00092615487726549971473 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092615487726549971473 4.2329247126227347309 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092615487726549971473 4.2329247126227347309 y final 0.00092615487726555175644 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092615487726549971473 4.2329247126227347309 y final 0.00092615487726555175644 4.2329247126227347309 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092615487726549971473 4.2329247126227347309 y final 0.00092615487726555175644 4.2329247126227347309 z final 0.00092615487726509378944 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092615487726549971473 4.2329247126227347309 y final 0.00092615487726555175644 4.2329247126227347309 z final 0.00092615487726509378944 4.2329247126227347309 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092615487726549971473 4.2329247126227347309 y final 0.00092615487726555175644 4.2329247126227347309 z final 0.00092615487726509378944 4.2329247126227347309 xy final -1.0358106773430062291e-17 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092615487726549971473 4.2329247126227347309 y final 0.00092615487726555175644 4.2329247126227347309 z final 0.00092615487726509378944 4.2329247126227347309 xy final -1.0358106773430062291e-17 xz final 5.9523512145900068558e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092615487726549971473 4.2329247126227347309 y final 0.00092615487726555175644 4.2329247126227347309 z final 0.00092615487726509378944 4.2329247126227347309 xy final -1.0358106773430062291e-17 xz final 5.9523512145900068558e-16 yz final 6.6464899808733844481e-16 remap Changing box ... triclinic box = (0.00092615488 0.00092592345 0.00092592345) to (4.2329247 4.231867 4.231867) with tilt (-1.0355519e-17 5.9508639e-16 6.6448292e-16) triclinic box = (0.00092615488 0.00092615488 0.00092592345) to (4.2329247 4.2329247 4.231867) with tilt (-1.0355519e-17 5.9508639e-16 6.6448292e-16) triclinic box = (0.00092615488 0.00092615488 0.00092615488) to (4.2329247 4.2329247 4.2329247) with tilt (-1.0355519e-17 5.9508639e-16 6.6448292e-16) triclinic box = (0.00092615488 0.00092615488 0.00092615488) to (4.2329247 4.2329247 4.2329247) with tilt (-1.0358107e-17 5.9508639e-16 6.6448292e-16) triclinic box = (0.00092615488 0.00092615488 0.00092615488) to (4.2329247 4.2329247 4.2329247) with tilt (-1.0358107e-17 5.9523512e-16 6.6448292e-16) triclinic box = (0.00092615488 0.00092615488 0.00092615488) to (4.2329247 4.2329247 4.2329247) with tilt (-1.0358107e-17 5.9523512e-16 6.64649e-16) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433779 estimated absolute RMS force accuracy = 1.7637191e-05 estimated relative force accuracy = 1.2248351e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 9.7429009e-14 -13.664737 -11848.412 -11848.412 -11848.412 1.1538323e-09 -3.0416905e-09 -3.7320096e-09 -13.664737 -11848.412 -11848.412 -11848.412 1.1538323e-09 -3.0416905e-09 -3.7320096e-09 Loop time of 5.61e-07 on 1 procs for 0 steps with 12 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 3543.3333 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 0.00092638630027331225411 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092638630027331225411 4.2339824149497271577 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092638630027331225411 4.2339824149497271577 y final 0.00092638630027336440424 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092638630027331225411 4.2339824149497271577 y final 0.00092638630027336440424 4.2339824149497271577 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092638630027331225411 4.2339824149497271577 y final 0.00092638630027336440424 4.2339824149497271577 z final 0.0009263863002729062204 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092638630027331225411 4.2339824149497271577 y final 0.00092638630027336440424 4.2339824149497271577 z final 0.0009263863002729062204 4.2339824149497271577 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092638630027331225411 4.2339824149497271577 y final 0.00092638630027336440424 4.2339824149497271577 z final 0.0009263863002729062204 4.2339824149497271577 xy final -1.0360695006007131124e-17 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092638630027331225411 4.2339824149497271577 y final 0.00092638630027336440424 4.2339824149497271577 z final 0.0009263863002729062204 4.2339824149497271577 xy final -1.0360695006007131124e-17 xz final 5.9538385587215891659e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092638630027331225411 4.2339824149497271577 y final 0.00092638630027336440424 4.2339824149497271577 z final 0.0009263863002729062204 4.2339824149497271577 xy final -1.0360695006007131124e-17 xz final 5.9538385587215891659e-16 yz final 6.6481507729725537368e-16 remap Changing box ... triclinic box = (0.0009263863 0.00092615488 0.00092615488) to (4.2339824 4.2329247 4.2329247) with tilt (-1.0358107e-17 5.9523512e-16 6.64649e-16) triclinic box = (0.0009263863 0.0009263863 0.00092615488) to (4.2339824 4.2339824 4.2329247) with tilt (-1.0358107e-17 5.9523512e-16 6.64649e-16) triclinic box = (0.0009263863 0.0009263863 0.0009263863) to (4.2339824 4.2339824 4.2339824) with tilt (-1.0358107e-17 5.9523512e-16 6.64649e-16) triclinic box = (0.0009263863 0.0009263863 0.0009263863) to (4.2339824 4.2339824 4.2339824) with tilt (-1.0360695e-17 5.9523512e-16 6.64649e-16) triclinic box = (0.0009263863 0.0009263863 0.0009263863) to (4.2339824 4.2339824 4.2339824) with tilt (-1.0360695e-17 5.9538386e-16 6.64649e-16) triclinic box = (0.0009263863 0.0009263863 0.0009263863) to (4.2339824 4.2339824 4.2339824) with tilt (-1.0360695e-17 5.9538386e-16 6.6481508e-16) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433525 estimated absolute RMS force accuracy = 1.7635429e-05 estimated relative force accuracy = 1.2247128e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 3.8361675e-14 -13.664689 -13551.826 -13551.826 -13551.826 -1.0620272e-09 1.4405885e-09 7.1372814e-10 -13.664689 -13551.826 -13551.826 -13551.826 -1.0620272e-09 1.4405885e-09 7.1372814e-10 Loop time of 4.2e-07 on 1 procs for 0 steps with 12 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 3543.3333 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 0.00092661772328112457665 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092661772328112457665 4.2350401172767186964 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092661772328112457665 4.2350401172767186964 y final 0.00092661772328117672677 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092661772328112457665 4.2350401172767186964 y final 0.00092661772328117672677 4.2350401172767186964 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092661772328112457665 4.2350401172767186964 y final 0.00092661772328117672677 4.2350401172767186964 z final 0.00092661772328071854293 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092661772328112457665 4.2350401172767186964 y final 0.00092661772328117672677 4.2350401172767186964 z final 0.00092661772328071854293 4.2350401172767186964 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092661772328112457665 4.2350401172767186964 y final 0.00092661772328117672677 4.2350401172767186964 z final 0.00092661772328071854293 4.2350401172767186964 xy final -1.0363283238584199956e-17 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092661772328112457665 4.2350401172767186964 y final 0.00092661772328117672677 4.2350401172767186964 z final 0.00092661772328071854293 4.2350401172767186964 xy final -1.0363283238584199956e-17 xz final 5.9553259028531704899e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092661772328112457665 4.2350401172767186964 y final 0.00092661772328117672677 4.2350401172767186964 z final 0.00092661772328071854293 4.2350401172767186964 xy final -1.0363283238584199956e-17 xz final 5.9553259028531704899e-16 yz final 6.6498115650717210534e-16 remap Changing box ... triclinic box = (0.00092661772 0.0009263863 0.0009263863) to (4.2350401 4.2339824 4.2339824) with tilt (-1.0360695e-17 5.9538386e-16 6.6481508e-16) triclinic box = (0.00092661772 0.00092661772 0.0009263863) to (4.2350401 4.2350401 4.2339824) with tilt (-1.0360695e-17 5.9538386e-16 6.6481508e-16) triclinic box = (0.00092661772 0.00092661772 0.00092661772) to (4.2350401 4.2350401 4.2350401) with tilt (-1.0360695e-17 5.9538386e-16 6.6481508e-16) triclinic box = (0.00092661772 0.00092661772 0.00092661772) to (4.2350401 4.2350401 4.2350401) with tilt (-1.0363283e-17 5.9538386e-16 6.6481508e-16) triclinic box = (0.00092661772 0.00092661772 0.00092661772) to (4.2350401 4.2350401 4.2350401) with tilt (-1.0363283e-17 5.9553259e-16 6.6481508e-16) triclinic box = (0.00092661772 0.00092661772 0.00092661772) to (4.2350401 4.2350401 4.2350401) with tilt (-1.0363283e-17 5.9553259e-16 6.6498116e-16) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433271 estimated absolute RMS force accuracy = 1.7633675e-05 estimated relative force accuracy = 1.224591e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 7.9374007e-14 -13.664649 -15249.647 -15249.647 -15249.647 3.6819864e-10 4.9116004e-09 4.5869682e-09 -13.664649 -15249.647 -15249.647 -15249.647 3.6819864e-10 4.9116004e-09 4.5869682e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 12 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 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 0.00092684914628893722444 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092684914628893722444 4.2360978196037120114 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092684914628893722444 4.2360978196037120114 y final 0.00092684914628898926615 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092684914628893722444 4.2360978196037120114 y final 0.00092684914628898926615 4.2360978196037120114 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092684914628893722444 4.2360978196037120114 y final 0.00092684914628898926615 4.2360978196037120114 z final 0.00092684914628853097389 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092684914628893722444 4.2360978196037120114 y final 0.00092684914628898926615 4.2360978196037120114 z final 0.00092684914628853097389 4.2360978196037120114 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092684914628893722444 4.2360978196037120114 y final 0.00092684914628898926615 4.2360978196037120114 z final 0.00092684914628853097389 4.2360978196037120114 xy final -1.0365871471161268789e-17 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092684914628893722444 4.2360978196037120114 y final 0.00092684914628898926615 4.2360978196037120114 z final 0.00092684914628853097389 4.2360978196037120114 xy final -1.0365871471161268789e-17 xz final 5.9568132469847528e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092684914628893722444 4.2360978196037120114 y final 0.00092684914628898926615 4.2360978196037120114 z final 0.00092684914628853097389 4.2360978196037120114 xy final -1.0365871471161268789e-17 xz final 5.9568132469847528e-16 yz final 6.6514723571708903422e-16 remap Changing box ... triclinic box = (0.00092684915 0.00092661772 0.00092661772) to (4.2360978 4.2350401 4.2350401) with tilt (-1.0363283e-17 5.9553259e-16 6.6498116e-16) triclinic box = (0.00092684915 0.00092684915 0.00092661772) to (4.2360978 4.2360978 4.2350401) with tilt (-1.0363283e-17 5.9553259e-16 6.6498116e-16) triclinic box = (0.00092684915 0.00092684915 0.00092684915) to (4.2360978 4.2360978 4.2360978) with tilt (-1.0363283e-17 5.9553259e-16 6.6498116e-16) triclinic box = (0.00092684915 0.00092684915 0.00092684915) to (4.2360978 4.2360978 4.2360978) with tilt (-1.0365871e-17 5.9553259e-16 6.6498116e-16) triclinic box = (0.00092684915 0.00092684915 0.00092684915) to (4.2360978 4.2360978 4.2360978) with tilt (-1.0365871e-17 5.9568132e-16 6.6498116e-16) triclinic box = (0.00092684915 0.00092684915 0.00092684915) to (4.2360978 4.2360978 4.2360978) with tilt (-1.0365871e-17 5.9568132e-16 6.6514724e-16) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433017 estimated absolute RMS force accuracy = 1.763193e-05 estimated relative force accuracy = 1.2244697e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 1.2489315e-13 -13.664624 -16945.461 -16945.461 -16945.461 1.5884386e-09 -3.738975e-09 -3.6271694e-09 -13.664624 -16945.461 -16945.461 -16945.461 1.5884386e-09 -3.738975e-09 -3.6271694e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 12 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 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 0.00092708056929674976382 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092708056929674976382 4.2371555219307044382 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092708056929674976382 4.2371555219307044382 y final 0.00092708056929680180552 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092708056929674976382 4.2371555219307044382 y final 0.00092708056929680180552 4.2371555219307044382 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092708056929674976382 4.2371555219307044382 y final 0.00092708056929680180552 4.2371555219307044382 z final 0.00092708056929634340484 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092708056929674976382 4.2371555219307044382 y final 0.00092708056929680180552 4.2371555219307044382 z final 0.00092708056929634340484 4.2371555219307044382 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092708056929674976382 4.2371555219307044382 y final 0.00092708056929680180552 4.2371555219307044382 z final 0.00092708056929634340484 4.2371555219307044382 xy final -1.0368459703738339162e-17 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092708056929674976382 4.2371555219307044382 y final 0.00092708056929680180552 4.2371555219307044382 z final 0.00092708056929634340484 4.2371555219307044382 xy final -1.0368459703738339162e-17 xz final 5.9583005911163351101e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092708056929674976382 4.2371555219307044382 y final 0.00092708056929680180552 4.2371555219307044382 z final 0.00092708056929634340484 4.2371555219307044382 xy final -1.0368459703738339162e-17 xz final 5.9583005911163351101e-16 yz final 6.653133149270059631e-16 remap Changing box ... triclinic box = (0.00092708057 0.00092684915 0.00092684915) to (4.2371555 4.2360978 4.2360978) with tilt (-1.0365871e-17 5.9568132e-16 6.6514724e-16) triclinic box = (0.00092708057 0.00092708057 0.00092684915) to (4.2371555 4.2371555 4.2360978) with tilt (-1.0365871e-17 5.9568132e-16 6.6514724e-16) triclinic box = (0.00092708057 0.00092708057 0.00092708057) to (4.2371555 4.2371555 4.2371555) with tilt (-1.0365871e-17 5.9568132e-16 6.6514724e-16) triclinic box = (0.00092708057 0.00092708057 0.00092708057) to (4.2371555 4.2371555 4.2371555) with tilt (-1.036846e-17 5.9568132e-16 6.6514724e-16) triclinic box = (0.00092708057 0.00092708057 0.00092708057) to (4.2371555 4.2371555 4.2371555) with tilt (-1.036846e-17 5.9583006e-16 6.6514724e-16) triclinic box = (0.00092708057 0.00092708057 0.00092708057) to (4.2371555 4.2371555 4.2371555) with tilt (-1.036846e-17 5.9583006e-16 6.6531331e-16) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432763 estimated absolute RMS force accuracy = 1.7630192e-05 estimated relative force accuracy = 1.2243491e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 1.612252e-13 -13.664545 -18630.553 -18630.553 -18630.553 -9.0915273e-10 -1.0853565e-08 -1.0800371e-08 -13.664545 -18630.553 -18630.553 -18630.553 -9.0915273e-10 -1.0853565e-08 -1.0800371e-08 Loop time of 4.4e-07 on 1 procs for 0 steps with 12 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 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 0.00092731199230456208635 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092731199230456208635 4.2382132242576959769 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092731199230456208635 4.2382132242576959769 y final 0.00092731199230461423648 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092731199230456208635 4.2382132242576959769 y final 0.00092731199230461423648 4.2382132242576959769 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092731199230456208635 4.2382132242576959769 y final 0.00092731199230461423648 4.2382132242576959769 z final 0.00092731199230415561896 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092731199230456208635 4.2382132242576959769 y final 0.00092731199230461423648 4.2382132242576959769 z final 0.00092731199230415561896 4.2382132242576959769 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092731199230456208635 4.2382132242576959769 y final 0.00092731199230461423648 4.2382132242576959769 z final 0.00092731199230415561896 4.2382132242576959769 xy final -1.0371047936315406454e-17 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092731199230456208635 4.2382132242576959769 y final 0.00092731199230461423648 4.2382132242576959769 z final 0.00092731199230415561896 4.2382132242576959769 xy final -1.0371047936315406454e-17 xz final 5.9597879352479154481e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092731199230456208635 4.2382132242576959769 y final 0.00092731199230461423648 4.2382132242576959769 z final 0.00092731199230415561896 4.2382132242576959769 xy final -1.0371047936315406454e-17 xz final 5.9597879352479154481e-16 yz final 6.6547939413692279337e-16 remap Changing box ... triclinic box = (0.00092731199 0.00092708057 0.00092708057) to (4.2382132 4.2371555 4.2371555) with tilt (-1.036846e-17 5.9583006e-16 6.6531331e-16) triclinic box = (0.00092731199 0.00092731199 0.00092708057) to (4.2382132 4.2382132 4.2371555) with tilt (-1.036846e-17 5.9583006e-16 6.6531331e-16) triclinic box = (0.00092731199 0.00092731199 0.00092731199) to (4.2382132 4.2382132 4.2382132) with tilt (-1.036846e-17 5.9583006e-16 6.6531331e-16) triclinic box = (0.00092731199 0.00092731199 0.00092731199) to (4.2382132 4.2382132 4.2382132) with tilt (-1.0371048e-17 5.9583006e-16 6.6531331e-16) triclinic box = (0.00092731199 0.00092731199 0.00092731199) to (4.2382132 4.2382132 4.2382132) with tilt (-1.0371048e-17 5.9597879e-16 6.6531331e-16) triclinic box = (0.00092731199 0.00092731199 0.00092731199) to (4.2382132 4.2382132 4.2382132) with tilt (-1.0371048e-17 5.9597879e-16 6.6547939e-16) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432509 estimated absolute RMS force accuracy = 1.7628463e-05 estimated relative force accuracy = 1.224229e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 6.6169292e-14 -13.66449 -20312.34 -20312.34 -20312.34 -7.3184874e-10 -5.4457123e-10 -1.3998037e-10 -13.66449 -20312.34 -20312.34 -20312.34 -7.3184874e-10 -5.4457123e-10 -1.3998037e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 12 atoms 464.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 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 0.00092754341531237462573 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092754341531237462573 4.2392709265846884037 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092754341531237462573 4.2392709265846884037 y final 0.00092754341531242677586 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092754341531237462573 4.2392709265846884037 y final 0.00092754341531242677586 4.2392709265846884037 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092754341531237462573 4.2392709265846884037 y final 0.00092754341531242677586 4.2392709265846884037 z final 0.00092754341531196804992 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092754341531237462573 4.2392709265846884037 y final 0.00092754341531242677586 4.2392709265846884037 z final 0.00092754341531196804992 4.2392709265846884037 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092754341531237462573 4.2392709265846884037 y final 0.00092754341531242677586 4.2392709265846884037 z final 0.00092754341531196804992 4.2392709265846884037 xy final -1.0373636168892476827e-17 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092754341531237462573 4.2392709265846884037 y final 0.00092754341531242677586 4.2392709265846884037 z final 0.00092754341531196804992 4.2392709265846884037 xy final -1.0373636168892476827e-17 xz final 5.9612752793794977582e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092754341531237462573 4.2392709265846884037 y final 0.00092754341531242677586 4.2392709265846884037 z final 0.00092754341531196804992 4.2392709265846884037 xy final -1.0373636168892476827e-17 xz final 5.9612752793794977582e-16 yz final 6.6564547334683972225e-16 remap Changing box ... triclinic box = (0.00092754342 0.00092731199 0.00092731199) to (4.2392709 4.2382132 4.2382132) with tilt (-1.0371048e-17 5.9597879e-16 6.6547939e-16) triclinic box = (0.00092754342 0.00092754342 0.00092731199) to (4.2392709 4.2392709 4.2382132) with tilt (-1.0371048e-17 5.9597879e-16 6.6547939e-16) triclinic box = (0.00092754342 0.00092754342 0.00092754342) to (4.2392709 4.2392709 4.2392709) with tilt (-1.0371048e-17 5.9597879e-16 6.6547939e-16) triclinic box = (0.00092754342 0.00092754342 0.00092754342) to (4.2392709 4.2392709 4.2392709) with tilt (-1.0373636e-17 5.9597879e-16 6.6547939e-16) triclinic box = (0.00092754342 0.00092754342 0.00092754342) to (4.2392709 4.2392709 4.2392709) with tilt (-1.0373636e-17 5.9612753e-16 6.6547939e-16) triclinic box = (0.00092754342 0.00092754342 0.00092754342) to (4.2392709 4.2392709 4.2392709) with tilt (-1.0373636e-17 5.9612753e-16 6.6564547e-16) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432255 estimated absolute RMS force accuracy = 1.7626741e-05 estimated relative force accuracy = 1.2241094e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 1.3827828e-13 -13.664441 -21989.705 -21989.705 -21989.705 -2.3127839e-09 -5.9021547e-09 -5.9073703e-09 -13.664441 -21989.705 -21989.705 -21989.705 -2.3127839e-09 -5.9021547e-09 -5.9073703e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 12 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 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 0.00092777483832018716511 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092777483832018716511 4.2403286289116808305 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092777483832018716511 4.2403286289116808305 y final 0.00092777483832023931523 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092777483832018716511 4.2403286289116808305 y final 0.00092777483832023931523 4.2403286289116808305 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092777483832018716511 4.2403286289116808305 y final 0.00092777483832023931523 4.2403286289116808305 z final 0.00092777483831978048087 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092777483832018716511 4.2403286289116808305 y final 0.00092777483832023931523 4.2403286289116808305 z final 0.00092777483831978048087 4.2403286289116808305 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092777483832018716511 4.2403286289116808305 y final 0.00092777483832023931523 4.2403286289116808305 z final 0.00092777483831978048087 4.2403286289116808305 xy final -1.0376224401469545659e-17 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092777483832018716511 4.2403286289116808305 y final 0.00092777483832023931523 4.2403286289116808305 z final 0.00092777483831978048087 4.2403286289116808305 xy final -1.0376224401469545659e-17 xz final 5.9627626235110800683e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092777483832018716511 4.2403286289116808305 y final 0.00092777483832023931523 4.2403286289116808305 z final 0.00092777483831978048087 4.2403286289116808305 xy final -1.0376224401469545659e-17 xz final 5.9627626235110800683e-16 yz final 6.6581155255675665112e-16 remap Changing box ... triclinic box = (0.00092777484 0.00092754342 0.00092754342) to (4.2403286 4.2392709 4.2392709) with tilt (-1.0373636e-17 5.9612753e-16 6.6564547e-16) triclinic box = (0.00092777484 0.00092777484 0.00092754342) to (4.2403286 4.2403286 4.2392709) with tilt (-1.0373636e-17 5.9612753e-16 6.6564547e-16) triclinic box = (0.00092777484 0.00092777484 0.00092777484) to (4.2403286 4.2403286 4.2403286) with tilt (-1.0373636e-17 5.9612753e-16 6.6564547e-16) triclinic box = (0.00092777484 0.00092777484 0.00092777484) to (4.2403286 4.2403286 4.2403286) with tilt (-1.0376224e-17 5.9612753e-16 6.6564547e-16) triclinic box = (0.00092777484 0.00092777484 0.00092777484) to (4.2403286 4.2403286 4.2403286) with tilt (-1.0376224e-17 5.9627626e-16 6.6564547e-16) triclinic box = (0.00092777484 0.00092777484 0.00092777484) to (4.2403286 4.2403286 4.2403286) with tilt (-1.0376224e-17 5.9627626e-16 6.6581155e-16) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432001 estimated absolute RMS force accuracy = 1.7625029e-05 estimated relative force accuracy = 1.2239905e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 6.9173833e-14 -13.664355 -23657.656 -23657.656 -23657.656 -1.8322749e-09 -3.3232828e-09 -3.2539058e-09 -13.664355 -23657.656 -23657.656 -23657.656 -1.8322749e-09 -3.3232828e-09 -3.2539058e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 12 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 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 0.00092800626132799948764 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092800626132799948764 4.2413863312386723692 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092800626132799948764 4.2413863312386723692 y final 0.00092800626132805163777 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092800626132799948764 4.2413863312386723692 y final 0.00092800626132805163777 4.2413863312386723692 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092800626132799948764 4.2413863312386723692 y final 0.00092800626132805163777 4.2413863312386723692 z final 0.00092800626132759280341 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092800626132799948764 4.2413863312386723692 y final 0.00092800626132805163777 4.2413863312386723692 z final 0.00092800626132759280341 4.2413863312386723692 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092800626132799948764 4.2413863312386723692 y final 0.00092800626132805163777 4.2413863312386723692 z final 0.00092800626132759280341 4.2413863312386723692 xy final -1.0378812634046614492e-17 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092800626132799948764 4.2413863312386723692 y final 0.00092800626132805163777 4.2413863312386723692 z final 0.00092800626132759280341 4.2413863312386723692 xy final -1.0378812634046614492e-17 xz final 5.9642499676426613923e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092800626132799948764 4.2413863312386723692 y final 0.00092800626132805163777 4.2413863312386723692 z final 0.00092800626132759280341 4.2413863312386723692 xy final -1.0378812634046614492e-17 xz final 5.9642499676426613923e-16 yz final 6.6597763176667338279e-16 remap Changing box ... triclinic box = (0.00092800626 0.00092777484 0.00092777484) to (4.2413863 4.2403286 4.2403286) with tilt (-1.0376224e-17 5.9627626e-16 6.6581155e-16) triclinic box = (0.00092800626 0.00092800626 0.00092777484) to (4.2413863 4.2413863 4.2403286) with tilt (-1.0376224e-17 5.9627626e-16 6.6581155e-16) triclinic box = (0.00092800626 0.00092800626 0.00092800626) to (4.2413863 4.2413863 4.2413863) with tilt (-1.0376224e-17 5.9627626e-16 6.6581155e-16) triclinic box = (0.00092800626 0.00092800626 0.00092800626) to (4.2413863 4.2413863 4.2413863) with tilt (-1.0378813e-17 5.9627626e-16 6.6581155e-16) triclinic box = (0.00092800626 0.00092800626 0.00092800626) to (4.2413863 4.2413863 4.2413863) with tilt (-1.0378813e-17 5.96425e-16 6.6581155e-16) triclinic box = (0.00092800626 0.00092800626 0.00092800626) to (4.2413863 4.2413863 4.2413863) with tilt (-1.0378813e-17 5.96425e-16 6.6597763e-16) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431747 estimated absolute RMS force accuracy = 1.7623324e-05 estimated relative force accuracy = 1.2238721e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 6.7980344e-14 -13.664269 -25263.987 -25263.987 -25263.987 6.8808009e-10 8.1803029e-10 8.5096126e-10 -13.664269 -25263.987 -25263.987 -25263.987 6.8808009e-10 8.1803029e-10 8.5096126e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 12 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 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 0.00092823768433581202702 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092823768433581202702 4.242444033565664796 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092823768433581202702 4.242444033565664796 y final 0.00092823768433586417714 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092823768433581202702 4.242444033565664796 y final 0.00092823768433586417714 4.242444033565664796 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092823768433581202702 4.242444033565664796 y final 0.00092823768433586417714 4.242444033565664796 z final 0.00092823768433540523436 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092823768433581202702 4.242444033565664796 y final 0.00092823768433586417714 4.242444033565664796 z final 0.00092823768433540523436 4.242444033565664796 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092823768433581202702 4.242444033565664796 y final 0.00092823768433586417714 4.242444033565664796 z final 0.00092823768433540523436 4.242444033565664796 xy final -1.0381400866623683324e-17 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092823768433581202702 4.242444033565664796 y final 0.00092823768433586417714 4.242444033565664796 z final 0.00092823768433540523436 4.242444033565664796 xy final -1.0381400866623683324e-17 xz final 5.9657373117742427163e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092823768433581202702 4.242444033565664796 y final 0.00092823768433586417714 4.242444033565664796 z final 0.00092823768433540523436 4.242444033565664796 xy final -1.0381400866623683324e-17 xz final 5.9657373117742427163e-16 yz final 6.6614371097659031166e-16 remap Changing box ... triclinic box = (0.00092823768 0.00092800626 0.00092800626) to (4.242444 4.2413863 4.2413863) with tilt (-1.0378813e-17 5.96425e-16 6.6597763e-16) triclinic box = (0.00092823768 0.00092823768 0.00092800626) to (4.242444 4.242444 4.2413863) with tilt (-1.0378813e-17 5.96425e-16 6.6597763e-16) triclinic box = (0.00092823768 0.00092823768 0.00092823768) to (4.242444 4.242444 4.242444) with tilt (-1.0378813e-17 5.96425e-16 6.6597763e-16) triclinic box = (0.00092823768 0.00092823768 0.00092823768) to (4.242444 4.242444 4.242444) with tilt (-1.0381401e-17 5.96425e-16 6.6597763e-16) triclinic box = (0.00092823768 0.00092823768 0.00092823768) to (4.242444 4.242444 4.242444) with tilt (-1.0381401e-17 5.9657373e-16 6.6597763e-16) triclinic box = (0.00092823768 0.00092823768 0.00092823768) to (4.242444 4.242444 4.242444) with tilt (-1.0381401e-17 5.9657373e-16 6.6614371e-16) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431494 estimated absolute RMS force accuracy = 1.7621629e-05 estimated relative force accuracy = 1.2237544e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 9.5819186e-14 -13.66419 -26923.028 -26923.028 -26923.028 -1.7025314e-09 5.2645104e-09 4.9130656e-09 -13.66419 -26923.028 -26923.028 -26923.028 -1.7025314e-09 5.2645104e-09 4.9130656e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 12 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 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 0.00092846910734362434955 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092846910734362434955 4.2435017358926563347 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092846910734362434955 4.2435017358926563347 y final 0.0009284691073436766081 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092846910734362434955 4.2435017358926563347 y final 0.0009284691073436766081 4.2435017358926563347 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092846910734362434955 4.2435017358926563347 y final 0.0009284691073436766081 4.2435017358926563347 z final 0.00092846910734321744848 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092846910734362434955 4.2435017358926563347 y final 0.0009284691073436766081 4.2435017358926563347 z final 0.00092846910734321744848 4.2435017358926563347 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092846910734362434955 4.2435017358926563347 y final 0.0009284691073436766081 4.2435017358926563347 z final 0.00092846910734321744848 4.2435017358926563347 xy final -1.0383989099200750616e-17 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092846910734362434955 4.2435017358926563347 y final 0.0009284691073436766081 4.2435017358926563347 z final 0.00092846910734321744848 4.2435017358926563347 xy final -1.0383989099200750616e-17 xz final 5.9672246559058240403e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092846910734362434955 4.2435017358926563347 y final 0.0009284691073436766081 4.2435017358926563347 z final 0.00092846910734321744848 4.2435017358926563347 xy final -1.0383989099200750616e-17 xz final 5.9672246559058240403e-16 yz final 6.6630979018650714193e-16 remap Changing box ... triclinic box = (0.00092846911 0.00092823768 0.00092823768) to (4.2435017 4.242444 4.242444) with tilt (-1.0381401e-17 5.9657373e-16 6.6614371e-16) triclinic box = (0.00092846911 0.00092846911 0.00092823768) to (4.2435017 4.2435017 4.242444) with tilt (-1.0381401e-17 5.9657373e-16 6.6614371e-16) triclinic box = (0.00092846911 0.00092846911 0.00092846911) to (4.2435017 4.2435017 4.2435017) with tilt (-1.0381401e-17 5.9657373e-16 6.6614371e-16) triclinic box = (0.00092846911 0.00092846911 0.00092846911) to (4.2435017 4.2435017 4.2435017) with tilt (-1.0383989e-17 5.9657373e-16 6.6614371e-16) triclinic box = (0.00092846911 0.00092846911 0.00092846911) to (4.2435017 4.2435017 4.2435017) with tilt (-1.0383989e-17 5.9672247e-16 6.6614371e-16) triclinic box = (0.00092846911 0.00092846911 0.00092846911) to (4.2435017 4.2435017 4.2435017) with tilt (-1.0383989e-17 5.9672247e-16 6.6630979e-16) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843124 estimated absolute RMS force accuracy = 1.7619941e-05 estimated relative force accuracy = 1.2236372e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 1.8014062e-13 -13.664104 -28576.866 -28576.866 -28576.866 -1.7741874e-09 -1.1519356e-08 -1.12169e-08 -13.664104 -28576.866 -28576.866 -28576.866 -1.7741874e-09 -1.1519356e-08 -1.12169e-08 Loop time of 4.5e-07 on 1 procs for 0 steps with 12 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 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 0.00092870053035143688893 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092870053035143688893 4.2445594382196487615 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092870053035143688893 4.2445594382196487615 y final 0.00092870053035148914748 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092870053035143688893 4.2445594382196487615 y final 0.00092870053035148914748 4.2445594382196487615 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092870053035143688893 4.2445594382196487615 y final 0.00092870053035148914748 4.2445594382196487615 z final 0.00092870053035102987943 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092870053035143688893 4.2445594382196487615 y final 0.00092870053035148914748 4.2445594382196487615 z final 0.00092870053035102987943 4.2445594382196487615 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092870053035143688893 4.2445594382196487615 y final 0.00092870053035148914748 4.2445594382196487615 z final 0.00092870053035102987943 4.2445594382196487615 xy final -1.0386577331777820989e-17 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092870053035143688893 4.2445594382196487615 y final 0.00092870053035148914748 4.2445594382196487615 z final 0.00092870053035102987943 4.2445594382196487615 xy final -1.0386577331777820989e-17 xz final 5.9687120000374063504e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092870053035143688893 4.2445594382196487615 y final 0.00092870053035148914748 4.2445594382196487615 z final 0.00092870053035102987943 4.2445594382196487615 xy final -1.0386577331777820989e-17 xz final 5.9687120000374063504e-16 yz final 6.6647586939642407081e-16 remap Changing box ... triclinic box = (0.00092870053 0.00092846911 0.00092846911) to (4.2445594 4.2435017 4.2435017) with tilt (-1.0383989e-17 5.9672247e-16 6.6630979e-16) triclinic box = (0.00092870053 0.00092870053 0.00092846911) to (4.2445594 4.2445594 4.2435017) with tilt (-1.0383989e-17 5.9672247e-16 6.6630979e-16) triclinic box = (0.00092870053 0.00092870053 0.00092870053) to (4.2445594 4.2445594 4.2445594) with tilt (-1.0383989e-17 5.9672247e-16 6.6630979e-16) triclinic box = (0.00092870053 0.00092870053 0.00092870053) to (4.2445594 4.2445594 4.2445594) with tilt (-1.0386577e-17 5.9672247e-16 6.6630979e-16) triclinic box = (0.00092870053 0.00092870053 0.00092870053) to (4.2445594 4.2445594 4.2445594) with tilt (-1.0386577e-17 5.968712e-16 6.6630979e-16) triclinic box = (0.00092870053 0.00092870053 0.00092870053) to (4.2445594 4.2445594 4.2445594) with tilt (-1.0386577e-17 5.968712e-16 6.6647587e-16) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430987 estimated absolute RMS force accuracy = 1.7618263e-05 estimated relative force accuracy = 1.2235206e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 5.6780969e-14 -13.664021 -30228.501 -30228.501 -30228.501 -2.336774e-10 -5.1509299e-10 -1.2775161e-09 -13.664021 -30228.501 -30228.501 -30228.501 -2.336774e-10 -5.1509299e-10 -1.2775161e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 12 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 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 0.00092893195335924942831 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092893195335924942831 4.2456171405466420765 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092893195335924942831 4.2456171405466420765 y final 0.00092893195335930168685 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092893195335924942831 4.2456171405466420765 y final 0.00092893195335930168685 4.2456171405466420765 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092893195335924942831 4.2456171405466420765 y final 0.00092893195335930168685 4.2456171405466420765 z final 0.00092893195335884231039 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092893195335924942831 4.2456171405466420765 y final 0.00092893195335930168685 4.2456171405466420765 z final 0.00092893195335884231039 4.2456171405466420765 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092893195335924942831 4.2456171405466420765 y final 0.00092893195335930168685 4.2456171405466420765 z final 0.00092893195335884231039 4.2456171405466420765 xy final -1.0389165564354891363e-17 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092893195335924942831 4.2456171405466420765 y final 0.00092893195335930168685 4.2456171405466420765 z final 0.00092893195335884231039 4.2456171405466420765 xy final -1.0389165564354891363e-17 xz final 5.9701993441689886605e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092893195335924942831 4.2456171405466420765 y final 0.00092893195335930168685 4.2456171405466420765 z final 0.00092893195335884231039 4.2456171405466420765 xy final -1.0389165564354891363e-17 xz final 5.9701993441689886605e-16 yz final 6.6664194860634099969e-16 remap Changing box ... triclinic box = (0.00092893195 0.00092870053 0.00092870053) to (4.2456171 4.2445594 4.2445594) with tilt (-1.0386577e-17 5.968712e-16 6.6647587e-16) triclinic box = (0.00092893195 0.00092893195 0.00092870053) to (4.2456171 4.2456171 4.2445594) with tilt (-1.0386577e-17 5.968712e-16 6.6647587e-16) triclinic box = (0.00092893195 0.00092893195 0.00092893195) to (4.2456171 4.2456171 4.2456171) with tilt (-1.0386577e-17 5.968712e-16 6.6647587e-16) triclinic box = (0.00092893195 0.00092893195 0.00092893195) to (4.2456171 4.2456171 4.2456171) with tilt (-1.0389166e-17 5.968712e-16 6.6647587e-16) triclinic box = (0.00092893195 0.00092893195 0.00092893195) to (4.2456171 4.2456171 4.2456171) with tilt (-1.0389166e-17 5.9701993e-16 6.6647587e-16) triclinic box = (0.00092893195 0.00092893195 0.00092893195) to (4.2456171 4.2456171 4.2456171) with tilt (-1.0389166e-17 5.9701993e-16 6.6664195e-16) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430733 estimated absolute RMS force accuracy = 1.7616593e-05 estimated relative force accuracy = 1.2234047e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 1.8866159e-13 -13.663931 -31874.867 -31874.867 -31874.867 -1.8077485e-09 -1.2374262e-08 -1.2436631e-08 -13.663931 -31874.867 -31874.867 -31874.867 -1.8077485e-09 -1.2374262e-08 -1.2436631e-08 Loop time of 4.41e-07 on 1 procs for 0 steps with 12 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 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 0.00092916337636706185926 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092916337636706185926 4.2466748428736336152 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092916337636706185926 4.2466748428736336152 y final 0.00092916337636711400939 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092916337636706185926 4.2466748428736336152 y final 0.00092916337636711400939 4.2466748428736336152 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092916337636706185926 4.2466748428736336152 y final 0.00092916337636711400939 4.2466748428736336152 z final 0.00092916337636665463293 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092916337636706185926 4.2466748428736336152 y final 0.00092916337636711400939 4.2466748428736336152 z final 0.00092916337636665463293 4.2466748428736336152 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092916337636706185926 4.2466748428736336152 y final 0.00092916337636711400939 4.2466748428736336152 z final 0.00092916337636665463293 4.2466748428736336152 xy final -1.0391753796931958654e-17 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092916337636706185926 4.2466748428736336152 y final 0.00092916337636711400939 4.2466748428736336152 z final 0.00092916337636665463293 4.2466748428736336152 xy final -1.0391753796931958654e-17 xz final 5.9716866883005689984e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092916337636706185926 4.2466748428736336152 y final 0.00092916337636711400939 4.2466748428736336152 z final 0.00092916337636665463293 4.2466748428736336152 xy final -1.0391753796931958654e-17 xz final 5.9716866883005689984e-16 yz final 6.6680802781625773135e-16 remap Changing box ... triclinic box = (0.00092916338 0.00092893195 0.00092893195) to (4.2466748 4.2456171 4.2456171) with tilt (-1.0389166e-17 5.9701993e-16 6.6664195e-16) triclinic box = (0.00092916338 0.00092916338 0.00092893195) to (4.2466748 4.2466748 4.2456171) with tilt (-1.0389166e-17 5.9701993e-16 6.6664195e-16) triclinic box = (0.00092916338 0.00092916338 0.00092916338) to (4.2466748 4.2466748 4.2466748) with tilt (-1.0389166e-17 5.9701993e-16 6.6664195e-16) triclinic box = (0.00092916338 0.00092916338 0.00092916338) to (4.2466748 4.2466748 4.2466748) with tilt (-1.0391754e-17 5.9701993e-16 6.6664195e-16) triclinic box = (0.00092916338 0.00092916338 0.00092916338) to (4.2466748 4.2466748 4.2466748) with tilt (-1.0391754e-17 5.9716867e-16 6.6664195e-16) triclinic box = (0.00092916338 0.00092916338 0.00092916338) to (4.2466748 4.2466748 4.2466748) with tilt (-1.0391754e-17 5.9716867e-16 6.6680803e-16) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843048 estimated absolute RMS force accuracy = 1.7614932e-05 estimated relative force accuracy = 1.2232893e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 1.1746853e-13 -13.663816 -33509.873 -33509.873 -33509.873 5.5910897e-10 -4.6148013e-10 -5.3344993e-10 -13.663816 -33509.873 -33509.873 -33509.873 5.5910897e-10 -4.6148013e-10 -5.3344993e-10 Loop time of 4.1e-07 on 1 procs for 0 steps with 12 atoms 243.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 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 0.00092939479937487439864 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092939479937487439864 4.247732545200626042 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092939479937487439864 4.247732545200626042 y final 0.00092939479937492665718 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092939479937487439864 4.247732545200626042 y final 0.00092939479937492665718 4.247732545200626042 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092939479937487439864 4.247732545200626042 y final 0.00092939479937492665718 4.247732545200626042 z final 0.00092939479937446706388 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092939479937487439864 4.247732545200626042 y final 0.00092939479937492665718 4.247732545200626042 z final 0.00092939479937446706388 4.247732545200626042 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092939479937487439864 4.247732545200626042 y final 0.00092939479937492665718 4.247732545200626042 z final 0.00092939479937446706388 4.247732545200626042 xy final -1.0394342029509029028e-17 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092939479937487439864 4.247732545200626042 y final 0.00092939479937492665718 4.247732545200626042 z final 0.00092939479937446706388 4.247732545200626042 xy final -1.0394342029509029028e-17 xz final 5.9731740324321513085e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092939479937487439864 4.247732545200626042 y final 0.00092939479937492665718 4.247732545200626042 z final 0.00092939479937446706388 4.247732545200626042 xy final -1.0394342029509029028e-17 xz final 5.9731740324321513085e-16 yz final 6.6697410702617466023e-16 remap Changing box ... triclinic box = (0.0009293948 0.00092916338 0.00092916338) to (4.2477325 4.2466748 4.2466748) with tilt (-1.0391754e-17 5.9716867e-16 6.6680803e-16) triclinic box = (0.0009293948 0.0009293948 0.00092916338) to (4.2477325 4.2477325 4.2466748) with tilt (-1.0391754e-17 5.9716867e-16 6.6680803e-16) triclinic box = (0.0009293948 0.0009293948 0.0009293948) to (4.2477325 4.2477325 4.2477325) with tilt (-1.0391754e-17 5.9716867e-16 6.6680803e-16) triclinic box = (0.0009293948 0.0009293948 0.0009293948) to (4.2477325 4.2477325 4.2477325) with tilt (-1.0394342e-17 5.9716867e-16 6.6680803e-16) triclinic box = (0.0009293948 0.0009293948 0.0009293948) to (4.2477325 4.2477325 4.2477325) with tilt (-1.0394342e-17 5.973174e-16 6.6680803e-16) triclinic box = (0.0009293948 0.0009293948 0.0009293948) to (4.2477325 4.2477325 4.2477325) with tilt (-1.0394342e-17 5.973174e-16 6.6697411e-16) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430226 estimated absolute RMS force accuracy = 1.761328e-05 estimated relative force accuracy = 1.2231746e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 7.7771123e-14 -13.663739 -35147.027 -35147.027 -35147.027 3.5342856e-10 4.3154789e-09 3.6581497e-09 -13.663739 -35147.027 -35147.027 -35147.027 3.5342856e-10 4.3154789e-09 3.6581497e-09 Loop time of 4.5e-07 on 1 procs for 0 steps with 12 atoms 222.2% 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 | | 4.5e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 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 0.00092962622238268693801 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092962622238268693801 4.2487902475276184688 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092962622238268693801 4.2487902475276184688 y final 0.00092962622238273919656 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092962622238268693801 4.2487902475276184688 y final 0.00092962622238273919656 4.2487902475276184688 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092962622238268693801 4.2487902475276184688 y final 0.00092962622238273919656 4.2487902475276184688 z final 0.00092962622238227949484 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092962622238268693801 4.2487902475276184688 y final 0.00092962622238273919656 4.2487902475276184688 z final 0.00092962622238227949484 4.2487902475276184688 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092962622238268693801 4.2487902475276184688 y final 0.00092962622238273919656 4.2487902475276184688 z final 0.00092962622238227949484 4.2487902475276184688 xy final -1.039693026208609786e-17 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092962622238268693801 4.2487902475276184688 y final 0.00092962622238273919656 4.2487902475276184688 z final 0.00092962622238227949484 4.2487902475276184688 xy final -1.039693026208609786e-17 xz final 5.9746613765637336186e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092962622238268693801 4.2487902475276184688 y final 0.00092962622238273919656 4.2487902475276184688 z final 0.00092962622238227949484 4.2487902475276184688 xy final -1.039693026208609786e-17 xz final 5.9746613765637336186e-16 yz final 6.671401862360915891e-16 remap Changing box ... triclinic box = (0.00092962622 0.0009293948 0.0009293948) to (4.2487902 4.2477325 4.2477325) with tilt (-1.0394342e-17 5.973174e-16 6.6697411e-16) triclinic box = (0.00092962622 0.00092962622 0.0009293948) to (4.2487902 4.2487902 4.2477325) with tilt (-1.0394342e-17 5.973174e-16 6.6697411e-16) triclinic box = (0.00092962622 0.00092962622 0.00092962622) to (4.2487902 4.2487902 4.2487902) with tilt (-1.0394342e-17 5.973174e-16 6.6697411e-16) triclinic box = (0.00092962622 0.00092962622 0.00092962622) to (4.2487902 4.2487902 4.2487902) with tilt (-1.039693e-17 5.973174e-16 6.6697411e-16) triclinic box = (0.00092962622 0.00092962622 0.00092962622) to (4.2487902 4.2487902 4.2487902) with tilt (-1.039693e-17 5.9746614e-16 6.6697411e-16) triclinic box = (0.00092962622 0.00092962622 0.00092962622) to (4.2487902 4.2487902 4.2487902) with tilt (-1.039693e-17 5.9746614e-16 6.6714019e-16) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18429973 estimated absolute RMS force accuracy = 1.7611638e-05 estimated relative force accuracy = 1.2230605e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 1.0401402e-13 -13.663618 -36774.408 -36774.408 -36774.408 1.4663648e-09 -7.0063163e-09 -7.1775032e-09 -13.663618 -36774.408 -36774.408 -36774.408 1.4663648e-09 -7.0063163e-09 -7.1775032e-09 Loop time of 4.81e-07 on 1 procs for 0 steps with 12 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 | | 4.81e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 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 0.00092985764539049926055 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092985764539049926055 4.2498479498546100075 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092985764539049926055 4.2498479498546100075 y final 0.00092985764539055151909 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092985764539049926055 4.2498479498546100075 y final 0.00092985764539055151909 4.2498479498546100075 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092985764539049926055 4.2498479498546100075 y final 0.00092985764539055151909 4.2498479498546100075 z final 0.00092985764539009170895 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092985764539049926055 4.2498479498546100075 y final 0.00092985764539055151909 4.2498479498546100075 z final 0.00092985764539009170895 4.2498479498546100075 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092985764539049926055 4.2498479498546100075 y final 0.00092985764539055151909 4.2498479498546100075 z final 0.00092985764539009170895 4.2498479498546100075 xy final -1.0399518494663165152e-17 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092985764539049926055 4.2498479498546100075 y final 0.00092985764539055151909 4.2498479498546100075 z final 0.00092985764539009170895 4.2498479498546100075 xy final -1.0399518494663165152e-17 xz final 5.9761487206953149426e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00092985764539049926055 4.2498479498546100075 y final 0.00092985764539055151909 4.2498479498546100075 z final 0.00092985764539009170895 4.2498479498546100075 xy final -1.0399518494663165152e-17 xz final 5.9761487206953149426e-16 yz final 6.6730626544600841937e-16 remap Changing box ... triclinic box = (0.00092985765 0.00092962622 0.00092962622) to (4.2498479 4.2487902 4.2487902) with tilt (-1.039693e-17 5.9746614e-16 6.6714019e-16) triclinic box = (0.00092985765 0.00092985765 0.00092962622) to (4.2498479 4.2498479 4.2487902) with tilt (-1.039693e-17 5.9746614e-16 6.6714019e-16) triclinic box = (0.00092985765 0.00092985765 0.00092985765) to (4.2498479 4.2498479 4.2498479) with tilt (-1.039693e-17 5.9746614e-16 6.6714019e-16) triclinic box = (0.00092985765 0.00092985765 0.00092985765) to (4.2498479 4.2498479 4.2498479) with tilt (-1.0399518e-17 5.9746614e-16 6.6714019e-16) triclinic box = (0.00092985765 0.00092985765 0.00092985765) to (4.2498479 4.2498479 4.2498479) with tilt (-1.0399518e-17 5.9761487e-16 6.6714019e-16) triclinic box = (0.00092985765 0.00092985765 0.00092985765) to (4.2498479 4.2498479 4.2498479) with tilt (-1.0399518e-17 5.9761487e-16 6.6730627e-16) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1842972 estimated absolute RMS force accuracy = 1.7610004e-05 estimated relative force accuracy = 1.2229471e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 2.3071822e-13 -13.663501 -38397.964 -38397.964 -38397.964 -4.4471673e-10 -1.1931351e-08 -1.2588479e-08 -13.663501 -38397.964 -38397.964 -38397.964 -4.4471673e-10 -1.1931351e-08 -1.2588479e-08 Loop time of 4.31e-07 on 1 procs for 0 steps with 12 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 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 0.00093008906839831179993 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00093008906839831179993 4.2509056521816024343 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00093008906839831179993 4.2509056521816024343 y final 0.00093008906839836405847 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00093008906839831179993 4.2509056521816024343 y final 0.00093008906839836405847 4.2509056521816024343 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00093008906839831179993 4.2509056521816024343 y final 0.00093008906839836405847 4.2509056521816024343 z final 0.00093008906839790413991 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00093008906839831179993 4.2509056521816024343 y final 0.00093008906839836405847 4.2509056521816024343 z final 0.00093008906839790413991 4.2509056521816024343 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00093008906839831179993 4.2509056521816024343 y final 0.00093008906839836405847 4.2509056521816024343 z final 0.00093008906839790413991 4.2509056521816024343 xy final -1.0402106727240235525e-17 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00093008906839831179993 4.2509056521816024343 y final 0.00093008906839836405847 4.2509056521816024343 z final 0.00093008906839790413991 4.2509056521816024343 xy final -1.0402106727240235525e-17 xz final 5.9776360648268972527e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00093008906839831179993 4.2509056521816024343 y final 0.00093008906839836405847 4.2509056521816024343 z final 0.00093008906839790413991 4.2509056521816024343 xy final -1.0402106727240235525e-17 xz final 5.9776360648268972527e-16 yz final 6.6747234465592534825e-16 remap Changing box ... triclinic box = (0.00093008907 0.00092985765 0.00092985765) to (4.2509057 4.2498479 4.2498479) with tilt (-1.0399518e-17 5.9761487e-16 6.6730627e-16) triclinic box = (0.00093008907 0.00093008907 0.00092985765) to (4.2509057 4.2509057 4.2498479) with tilt (-1.0399518e-17 5.9761487e-16 6.6730627e-16) triclinic box = (0.00093008907 0.00093008907 0.00093008907) to (4.2509057 4.2509057 4.2509057) with tilt (-1.0399518e-17 5.9761487e-16 6.6730627e-16) triclinic box = (0.00093008907 0.00093008907 0.00093008907) to (4.2509057 4.2509057 4.2509057) with tilt (-1.0402107e-17 5.9761487e-16 6.6730627e-16) triclinic box = (0.00093008907 0.00093008907 0.00093008907) to (4.2509057 4.2509057 4.2509057) with tilt (-1.0402107e-17 5.9776361e-16 6.6730627e-16) triclinic box = (0.00093008907 0.00093008907 0.00093008907) to (4.2509057 4.2509057 4.2509057) with tilt (-1.0402107e-17 5.9776361e-16 6.6747234e-16) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18429467 estimated absolute RMS force accuracy = 1.7608379e-05 estimated relative force accuracy = 1.2228343e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 1.6154439e-13 -13.66341 -40018.077 -40018.077 -40018.077 5.6042008e-11 -1.2108374e-08 -1.2024148e-08 -13.66341 -40018.077 -40018.077 -40018.077 5.6042008e-11 -1.2108374e-08 -1.2024148e-08 Loop time of 4.21e-07 on 1 procs for 0 steps with 12 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 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 0.00093032049140612412246 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00093032049140612412246 4.251963354508593973 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00093032049140612412246 4.251963354508593973 y final 0.00093032049140617638101 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00093032049140612412246 4.251963354508593973 y final 0.00093032049140617638101 4.251963354508593973 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00093032049140612412246 4.251963354508593973 y final 0.00093032049140617638101 4.251963354508593973 z final 0.00093032049140571635402 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00093032049140612412246 4.251963354508593973 y final 0.00093032049140617638101 4.251963354508593973 z final 0.00093032049140571635402 4.251963354508593973 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00093032049140612412246 4.251963354508593973 y final 0.00093032049140617638101 4.251963354508593973 z final 0.00093032049140571635402 4.251963354508593973 xy final -1.0404694959817302817e-17 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00093032049140612412246 4.251963354508593973 y final 0.00093032049140617638101 4.251963354508593973 z final 0.00093032049140571635402 4.251963354508593973 xy final -1.0404694959817302817e-17 xz final 5.9791234089584775907e-16 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.00093032049140612412246 4.251963354508593973 y final 0.00093032049140617638101 4.251963354508593973 z final 0.00093032049140571635402 4.251963354508593973 xy final -1.0404694959817302817e-17 xz final 5.9791234089584775907e-16 yz final 6.6763842386584217852e-16 remap Changing box ... triclinic box = (0.00093032049 0.00093008907 0.00093008907) to (4.2519634 4.2509057 4.2509057) with tilt (-1.0402107e-17 5.9776361e-16 6.6747234e-16) triclinic box = (0.00093032049 0.00093032049 0.00093008907) to (4.2519634 4.2519634 4.2509057) with tilt (-1.0402107e-17 5.9776361e-16 6.6747234e-16) triclinic box = (0.00093032049 0.00093032049 0.00093032049) to (4.2519634 4.2519634 4.2519634) with tilt (-1.0402107e-17 5.9776361e-16 6.6747234e-16) triclinic box = (0.00093032049 0.00093032049 0.00093032049) to (4.2519634 4.2519634 4.2519634) with tilt (-1.0404695e-17 5.9776361e-16 6.6747234e-16) triclinic box = (0.00093032049 0.00093032049 0.00093032049) to (4.2519634 4.2519634 4.2519634) with tilt (-1.0404695e-17 5.9791234e-16 6.6747234e-16) triclinic box = (0.00093032049 0.00093032049 0.00093032049) to (4.2519634 4.2519634 4.2519634) with tilt (-1.0404695e-17 5.9791234e-16 6.6763842e-16) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18429214 estimated absolute RMS force accuracy = 1.7606764e-05 estimated relative force accuracy = 1.2227221e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 1.6221746e-13 -13.663264 -41626.698 -41626.698 -41626.698 1.6555224e-09 6.7846629e-09 7.104394e-09 -13.663264 -41626.698 -41626.698 -41626.698 1.6555224e-09 6.7846629e-09 7.104394e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 12 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42200 ave 42200 max 42200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42200 Ave neighs/atom = 3516.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 229.04555095878498605 found at scale 0.99875000000000002665 at step number -5 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0.0009245349162108124812 $(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 0.0009245349162108124812 4.2255207963337895194 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 0.0009245349162108124812 4.2255207963337895194 y final 0.00092453491621086452291 $(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 0.0009245349162108124812 4.2255207963337895194 y final 0.00092453491621086452291 4.2255207963337895194 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 0.0009245349162108124812 4.2255207963337895194 y final 0.00092453491621086452291 4.2255207963337895194 z final 0.00092453491621040731485 $(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 0.0009245349162108124812 4.2255207963337895194 y final 0.00092453491621086452291 4.2255207963337895194 z final 0.00092453491621040731485 4.2255207963337895194 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 0.0009245349162108124812 4.2255207963337895194 y final 0.00092453491621086452291 4.2255207963337895194 z final 0.00092453491621040731485 4.2255207963337895194 xy final -1.0339989145390580464e-17 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0.0009245349162108124812 4.2255207963337895194 y final 0.00092453491621086452291 4.2255207963337895194 z final 0.00092453491621040731485 4.2255207963337895194 xy final -1.0339989145390580464e-17 xz final 5.9419398056689356156e-16 yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0.0009245349162108124812 4.2255207963337895194 y final 0.00092453491621086452291 4.2255207963337895194 z final 0.00092453491621040731485 4.2255207963337895194 xy final -1.0339989145390580464e-17 xz final 5.9419398056689356156e-16 yz final 6.634864436179203371e-16 remap Changing box ... triclinic box = (0.00092453492 0.00093032049 0.00093032049) to (4.2255208 4.2519634 4.2519634) with tilt (-1.0404695e-17 5.9791234e-16 6.6763842e-16) triclinic box = (0.00092453492 0.00092453492 0.00093032049) to (4.2255208 4.2255208 4.2519634) with tilt (-1.0404695e-17 5.9791234e-16 6.6763842e-16) triclinic box = (0.00092453492 0.00092453492 0.00092453492) to (4.2255208 4.2255208 4.2255208) with tilt (-1.0404695e-17 5.9791234e-16 6.6763842e-16) triclinic box = (0.00092453492 0.00092453492 0.00092453492) to (4.2255208 4.2255208 4.2255208) with tilt (-1.0339989e-17 5.9791234e-16 6.6763842e-16) triclinic box = (0.00092453492 0.00092453492 0.00092453492) to (4.2255208 4.2255208 4.2255208) with tilt (-1.0339989e-17 5.9419398e-16 6.6763842e-16) triclinic box = (0.00092453492 0.00092453492 0.00092453492) to (4.2255208 4.2255208 4.2255208) with tilt (-1.0339989e-17 5.9419398e-16 6.6348644e-16) # Set boundary conditions to be stress-free in the x,y,z directions fix 1 all box/relax tri 0.0 fix 2 all setforce 0.0 0.0 0.0 min_style cg #min_modify line backtrack minimize 1.0e-10 $(1.0e-10*v__u_force) 100000 200000 minimize 1.0e-10 1.0000000000000000364e-10 100000 200000 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435559 estimated absolute RMS force accuracy = 1.7649738e-05 estimated relative force accuracy = 1.2257065e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 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) = 19.63 | 19.63 | 19.63 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 0 -13.664861 229.04555 229.04555 229.04555 1.383613e-09 3.2118444e-09 2.8238104e-09 -13.664861 229.04555 229.04555 229.04555 1.383613e-09 3.2118444e-09 2.8238104e-09 9 0 -13.664861 229.04555 229.04555 229.04555 6.2852466e-10 3.8311824e-09 2.9941575e-09 -13.664861 229.04555 229.04555 229.04555 6.2852466e-10 3.8311824e-09 2.9941575e-09 Loop time of 0.0187033 on 1 procs for 1 steps with 12 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.6648609401037 -13.6648609401037 -13.6648609401037 Force two-norm initial, final = 0.018669288 0.018669288 Force max component initial, final = 0.010778719 0.010778719 Final line search alpha, max atom move = 0.00028992315 3.125e-06 Iterations, force evaluations = 1 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015384 | 0.015384 | 0.015384 | 0.0 | 82.25 Bond | 2.883e-06 | 2.883e-06 | 2.883e-06 | 0.0 | 0.02 Kspace | 2.0681e-05 | 2.0681e-05 | 2.0681e-05 | 0.0 | 0.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014453 | 0.0014453 | 0.0014453 | 0.0 | 7.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.965e-06 | 1.965e-06 | 1.965e-06 | 0.0 | 0.01 Other | | 0.001848 | | | 9.88 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 3543.3333 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) = 0.18435559 estimated absolute RMS force accuracy = 1.7649738e-05 estimated relative force accuracy = 1.2257065e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 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) = 17.38 | 17.38 | 17.38 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 9 4.5963233e-14 -13.664861 229.04555 229.04555 229.04555 1.383613e-09 3.2118444e-09 2.8238104e-09 -13.664861 229.04555 229.04555 229.04555 1.383613e-09 3.2118444e-09 2.8238104e-09 10 1.11312e-13 -13.664861 229.04555 229.04555 229.04555 7.4975296e-10 3.6197275e-09 2.984742e-09 -13.664861 229.04555 229.04555 229.04555 7.4975296e-10 3.6197275e-09 2.984742e-09 Loop time of 0.00414227 on 1 procs for 1 steps with 12 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.6648609401037 -13.6648609401037 -13.6648609401037 Force two-norm initial, final = 9.7941644e-14 2.062339e-13 Force max component initial, final = 4.5963233e-14 1.11312e-13 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.003729 | 0.003729 | 0.003729 | 0.0 | 90.02 Bond | 7.51e-07 | 7.51e-07 | 7.51e-07 | 0.0 | 0.02 Kspace | 5.029e-06 | 5.029e-06 | 5.029e-06 | 0.0 | 0.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035863 | 0.00035863 | 0.00035863 | 0.0 | 8.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.888e-05 | | | 1.18 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18238 ave 18238 max 18238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 3543.3333 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 = (4.22459626141758, 0.0, 0.0) Angstrom print "Relaxed b = (${xy_A}, ${dely_A}, 0.0) Angstrom" Relaxed b = (-1.03399891453906e-17, 4.22459626141758, 0.0) Angstrom print "Relaxed c = (${xz_A}, ${yz_A}, ${delz_A}) Angstrom" Relaxed c = (5.94193980566894e-16, 6.6348644361792e-16, 4.22459626141758) Angstrom print "Energy per atom = ${E_eV} eV/atom" Energy per atom = -13.6648609401037 eV/atom print "======================================" ====================================== print "${delx_A}" file ${resultsfile} print "${delx_A}" file output/lammps_results0.txt 4.22459626141758 print "${dely_A}" append ${resultsfile} print "${dely_A}" append output/lammps_results0.txt 4.22459626141758 print "${delz_A}" append ${resultsfile} print "${delz_A}" append output/lammps_results0.txt 4.22459626141758 print "${xy_A}" append ${resultsfile} print "${xy_A}" append output/lammps_results0.txt -1.03399891453906e-17 print "${xz_A}" append ${resultsfile} print "${xz_A}" append output/lammps_results0.txt 5.94193980566894e-16 print "${yz_A}" append ${resultsfile} print "${yz_A}" append output/lammps_results0.txt 6.6348644361792e-16 print "${E_eV}" append ${resultsfile} print "${E_eV}" append output/lammps_results0.txt -13.6648609401037 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) = 0.18435559 estimated absolute RMS force accuracy = 1.7649738e-05 estimated relative force accuracy = 1.2257065e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule WARNING: Not all mixed pair coeffs generated from mixing. Use write_data with 'pair ij' option to store all pair coeffs. (src/write_data.cpp:326) Total wall time: 0:00:00