# Initialize model boundary p p p kim init ${model} metal unit_conversion_mode kim init Sim_LAMMPS_CoreShell_MitchellFincham_1993_MgO__SM_579243392924_000 metal unit_conversion_mode #=== KIM is looking for 'Portable Models' in these directories === # 1: . # 2: /scratch.global/bwaters/jobs/bwaters/job-73e92f85-1fdb-4bad-95b3-bc2be82f886a-007-15a6fe92-a110-41f3-a2d1-7d0103c6de6a/TE_006933107939_000-and-SM_579243392924_000-1709929957/staged_job_files/repository/mo # 3: /home/tadmor/bwaters/.kim-api/2.3.0+GNU.GNU.GNU.2024-03-08-19-40-46/portable-models-dir # 4: /usr/local/lib/kim-api/portable-models #=== KIM is looking for 'Simulator Models' in these directories === # 1: . # 2: /scratch.global/bwaters/jobs/bwaters/job-73e92f85-1fdb-4bad-95b3-bc2be82f886a-007-15a6fe92-a110-41f3-a2d1-7d0103c6de6a/TE_006933107939_000-and-SM_579243392924_000-1709929957/staged_job_files/repository/sm # 3: /home/tadmor/bwaters/.kim-api/2.3.0+GNU.GNU.GNU.2024-03-08-19-40-46/simulator-models-dir # 4: /usr/local/lib/kim-api/simulator-models #=== BEGIN kim init ========================================== # Using KIM Simulator Model : Sim_LAMMPS_CoreShell_MitchellFincham_1993_MgO__SM_579243392924_000 # For Simulator : LAMMPS 28 Mar 2023 - Update 1 # Running on : LAMMPS 2 Aug 2023 # # Conversion factors from metal to metal: variable _u_mass internal 1.000000000000e+00 variable _u_distance internal 1.000000000000e+00 variable _u_time internal 1.000000000000e+00 variable _u_energy internal 1.000000000000e+00 variable _u_velocity internal 1.000000000000e+00 variable _u_force internal 1.000000000000e+00 variable _u_torque internal 1.000000000000e+00 variable _u_temperature internal 1.000000000000e+00 variable _u_pressure internal 1.000000000000e+00 variable _u_viscosity internal 1.000000000000e+00 variable _u_charge internal 1.000000000000e+00 variable _u_dipole internal 1.000000000000e+00 variable _u_efield internal 1.000000000000e+00 variable _u_density internal 1.000000000000e+00 # units metal neighbor 2.0 bin # Angstroms timestep 1.0e-3 # picoseconds atom_style full neigh_modify one 4000 #=== END kim init ============================================ # Read and set up geometry, topology and model print "==============================================================" ============================================================== print "Input datafile = ${datafile}" Input datafile = input0.dat print "==============================================================" ============================================================== read_data ${datafile} read_data input0.dat Reading data file ... orthogonal box = (0 0 0) to (21.6124 6.1655 4.2179) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading bond labelmap ... reading atoms ... 72 atoms scanning bonds ... 1 = max bonds/atom reading bonds ... 24 bonds Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 1 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.000 seconds read_data CPU = 0.025 seconds change_box all triclinic Changing box ... triclinic box = (0 0 0) to (21.6124 6.1655 4.2179) with tilt (0 0 0) kim interactions fixed_types #=== BEGIN kim interactions ================================== variable kim_update equal 0 variable kim_periodic equal 1 comm_modify vel yes bond_style harmonic if "${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-XXXXXXY20Ej9/cs.lammps pair_coeff * * 0.0 1.0 0.0 0.0 0.0 # Mg2+ is unpolarized and does not have non-Coulombic self-interactions if """ $(is_typelabel(atom,Mg)) """ then """ mass Mg 24.305 """ """ set type Mg charge 2. """ mass Mg 24.305 set type Mg charge 2. Setting atom values ... 24 settings made for charge if """ $(is_typelabel(atom,OC)) """ then """ mass OC 14.639 """ """ set type OC charge 0.9345 """ mass OC 14.639 set type OC charge 0.9345 Setting atom values ... 24 settings made for charge if """ $(is_typelabel(atom,OS)) """ then """ mass OS 1.360 """ """ set type OS charge -2.9345 """ """ pair_coeff OS OS 22764.5 0.1490 0.0 20.37 0.0 """ mass OS 1.360 set type OS charge -2.9345 Setting atom values ... 24 settings made for charge pair_coeff OS OS 22764.5 0.1490 0.0 20.37 0.0 if """ $(is_typelabel(atom,Mg)) && $(is_typelabel(atom,OS)) """ then """ pair_coeff Mg OS 1346.6 0.2984 0.0 0.0 0.0 """ pair_coeff Mg OS 1346.6 0.2984 0.0 0.0 0.0 if """ $(is_typelabel(bond,OC-OS)) """ then """ bond_coeff OC-OS 51.71 0.0 """ bond_coeff OC-OS 51.71 0.0 if """ $(is_typelabel(bond,OS-OC)) """ then """ bond_coeff OS-OC 51.71 0.0 """ #=== END kim interactions ==================================== timestep $(0.00025*v__u_time) timestep 0.0002500000000000000052 # Set up variables that are in metal units regardless of model's native units variable fmax_eVperA equal fmax/${_u_force} variable fmax_eVperA equal fmax/1 variable delx_A equal (xhi-xlo)/${_u_distance} variable delx_A equal (xhi-xlo)/1 variable dely_A equal (yhi-ylo)/${_u_distance} variable dely_A equal (yhi-ylo)/1 variable delz_A equal (zhi-zlo)/${_u_distance} variable delz_A equal (zhi-zlo)/1 variable xy_A equal xy/${_u_distance} variable xy_A equal xy/1 variable xz_A equal xz/${_u_distance} variable xz_A equal xz/1 variable yz_A equal yz/${_u_distance} variable yz_A equal yz/1 variable E_eV equal pe/${_u_energy} # Note that we will use thermo_modify norm yes later, so this is automatically per atom variable E_eV equal pe/1 variable pxx_bar equal pxx/${_u_pressure} variable pxx_bar equal pxx/1 variable pyy_bar equal pyy/${_u_pressure} variable pyy_bar equal pyy/1 variable pzz_bar equal pzz/${_u_pressure} variable pzz_bar equal pzz/1 variable pxy_bar equal pxy/${_u_pressure} variable pxy_bar equal pxy/1 variable pyz_bar equal pyz/${_u_pressure} variable pyz_bar equal pyz/1 variable pxz_bar equal pxz/${_u_pressure} variable pxz_bar equal pxz/1 thermo 1000 thermo_style custom step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar pe pxx pyy pzz pxy pxz pyz thermo_modify norm yes # Do a sequence of minimizations alternating between box minimization and # minimization of internal atom positions variable num loop 1 100 label minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 1 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string 0 variable xhi_orig string $(xhi) variable xhi_orig string 21.612399999999997391 variable ylo_orig string $(ylo) variable ylo_orig string 0 variable yhi_orig string $(yhi) variable yhi_orig string 6.1654999999999988702 variable zlo_orig string $(zlo) variable zlo_orig string 0 variable zhi_orig string $(zhi) variable zhi_orig string 4.2178999999999993165 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 21.504337999999997066 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.504337999999997066 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 21.504337999999997066 y final 0 6.1346724999999988626 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.504337999999997066 y final 0 6.1346724999999988626 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 21.504337999999997066 y final 0 6.1346724999999988626 z final 0 4.1968104999999988891 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.504337999999997066 y final 0 6.1346724999999988626 z final 0 4.1968104999999988891 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.504337999999997066 y final 0 6.1346724999999988626 z final 0 4.1968104999999988891 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.504337999999997066 y final 0 6.1346724999999988626 z final 0 4.1968104999999988891 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (21.504338 6.1655 4.2179) with tilt (0 0 0) triclinic box = (0 0 0) to (21.504338 6.1346725 4.2179) with tilt (0 0 0) triclinic box = (0 0 0) to (21.504338 6.1346725 4.1968105) with tilt (0 0 0) triclinic box = (0 0 0) to (21.504338 6.1346725 4.1968105) with tilt (0 0 0) triclinic box = (0 0 0) to (21.504338 6.1346725 4.1968105) with tilt (0 0 0) triclinic box = (0 0 0) to (21.504338 6.1346725 4.1968105) 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) = 0.18366948 estimated absolute RMS force accuracy = 1.7107804e-05 estimated relative force accuracy = 1.1880712e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 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 = 2 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) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6670354 -13.606636 -28195.183 -20214.967 -23675.609 -9.5654908e-10 -1.4233009e-08 -3.5036622e-09 -13.606636 -28195.183 -20214.967 -23675.609 -9.5654908e-10 -1.4233009e-08 -3.5036622e-09 Loop time of 2.284e-06 on 1 procs for 0 steps with 72 atoms 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.284e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 209332 ave 209332 max 209332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209332 Ave neighs/atom = 2907.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 24028.586432453623274 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 21.509741099999995839 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.509741099999995839 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 21.509741099999995839 y final 0 6.1362138749999983744 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.509741099999995839 y final 0 6.1362138749999983744 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 21.509741099999995839 y final 0 6.1362138749999983744 z final 0 4.1978649749999989993 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.509741099999995839 y final 0 6.1362138749999983744 z final 0 4.1978649749999989993 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.509741099999995839 y final 0 6.1362138749999983744 z final 0 4.1978649749999989993 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.509741099999995839 y final 0 6.1362138749999983744 z final 0 4.1978649749999989993 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (21.509741 6.1346725 4.1968105) with tilt (0 0 0) triclinic box = (0 0 0) to (21.509741 6.1362139 4.1968105) with tilt (0 0 0) triclinic box = (0 0 0) to (21.509741 6.1362139 4.197865) with tilt (0 0 0) triclinic box = (0 0 0) to (21.509741 6.1362139 4.197865) with tilt (0 0 0) triclinic box = (0 0 0) to (21.509741 6.1362139 4.197865) with tilt (0 0 0) triclinic box = (0 0 0) to (21.509741 6.1362139 4.197865) 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) = 0.18366692 estimated absolute RMS force accuracy = 1.7106371e-05 estimated relative force accuracy = 1.1879717e-06 KSpace vectors: actual max1d max3d = 39 5 665 kxmax kymax kzmax = 5 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6685518 -13.606543 -29508.461 -21398.622 -25104.374 6.2451975e-09 2.2617071e-09 2.9522373e-10 -13.606543 -29508.461 -21398.622 -25104.374 6.2451975e-09 2.2617071e-09 2.9522373e-10 Loop time of 1.072e-06 on 1 procs for 0 steps with 72 atoms 186.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.072e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 209228 ave 209228 max 209228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209228 Ave neighs/atom = 2905.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*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 21.515144199999998165 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.515144199999998165 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 21.515144199999998165 y final 0 6.1377552499999987745 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.515144199999998165 y final 0 6.1377552499999987745 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 21.515144199999998165 y final 0 6.1377552499999987745 z final 0 4.1989194499999991095 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.515144199999998165 y final 0 6.1377552499999987745 z final 0 4.1989194499999991095 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.515144199999998165 y final 0 6.1377552499999987745 z final 0 4.1989194499999991095 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.515144199999998165 y final 0 6.1377552499999987745 z final 0 4.1989194499999991095 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (21.515144 6.1362139 4.197865) with tilt (0 0 0) triclinic box = (0 0 0) to (21.515144 6.1377552 4.197865) with tilt (0 0 0) triclinic box = (0 0 0) to (21.515144 6.1377552 4.1989194) with tilt (0 0 0) triclinic box = (0 0 0) to (21.515144 6.1377552 4.1989194) with tilt (0 0 0) triclinic box = (0 0 0) to (21.515144 6.1377552 4.1989194) with tilt (0 0 0) triclinic box = (0 0 0) to (21.515144 6.1377552 4.1989194) 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) = 0.18366435 estimated absolute RMS force accuracy = 1.7104946e-05 estimated relative force accuracy = 1.1878728e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.670068 -13.606452 -30814.86 -22579.516 -26531.187 -1.7773526e-09 -9.2778691e-09 -2.9394662e-09 -13.606452 -30814.86 -22579.516 -26531.187 -1.7773526e-09 -9.2778691e-09 -2.9394662e-09 Loop time of 1.202e-06 on 1 procs for 0 steps with 72 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.202e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 209028 ave 209028 max 209028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209028 Ave neighs/atom = 2903.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.520547299999996937 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.520547299999996937 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 21.520547299999996937 y final 0 6.1392966249999991746 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.520547299999996937 y final 0 6.1392966249999991746 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 21.520547299999996937 y final 0 6.1392966249999991746 z final 0 4.1999739249999992197 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.520547299999996937 y final 0 6.1392966249999991746 z final 0 4.1999739249999992197 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.520547299999996937 y final 0 6.1392966249999991746 z final 0 4.1999739249999992197 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.520547299999996937 y final 0 6.1392966249999991746 z final 0 4.1999739249999992197 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (21.520547 6.1377552 4.1989194) with tilt (0 0 0) triclinic box = (0 0 0) to (21.520547 6.1392966 4.1989194) with tilt (0 0 0) triclinic box = (0 0 0) to (21.520547 6.1392966 4.1999739) with tilt (0 0 0) triclinic box = (0 0 0) to (21.520547 6.1392966 4.1999739) with tilt (0 0 0) triclinic box = (0 0 0) to (21.520547 6.1392966 4.1999739) with tilt (0 0 0) triclinic box = (0 0 0) to (21.520547 6.1392966 4.1999739) 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) = 0.18366179 estimated absolute RMS force accuracy = 1.7103529e-05 estimated relative force accuracy = 1.1877744e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6715816 -13.606352 -32117.07 -23757.309 -27949.89 7.0225647e-09 7.1470275e-09 1.4762396e-09 -13.606352 -32117.07 -23757.309 -27949.89 7.0225647e-09 7.1470275e-09 1.4762396e-09 Loop time of 1.142e-06 on 1 procs for 0 steps with 72 atoms 262.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.142e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208940 ave 208940 max 208940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208940 Ave neighs/atom = 2901.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*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 21.52595039999999571 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.52595039999999571 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 21.52595039999999571 y final 0 6.1408379999999986865 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.52595039999999571 y final 0 6.1408379999999986865 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 21.52595039999999571 y final 0 6.1408379999999986865 z final 0 4.2010283999999993299 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.52595039999999571 y final 0 6.1408379999999986865 z final 0 4.2010283999999993299 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.52595039999999571 y final 0 6.1408379999999986865 z final 0 4.2010283999999993299 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.52595039999999571 y final 0 6.1408379999999986865 z final 0 4.2010283999999993299 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (21.52595 6.1392966 4.1999739) with tilt (0 0 0) triclinic box = (0 0 0) to (21.52595 6.140838 4.1999739) with tilt (0 0 0) triclinic box = (0 0 0) to (21.52595 6.140838 4.2010284) with tilt (0 0 0) triclinic box = (0 0 0) to (21.52595 6.140838 4.2010284) with tilt (0 0 0) triclinic box = (0 0 0) to (21.52595 6.140838 4.2010284) with tilt (0 0 0) triclinic box = (0 0 0) to (21.52595 6.140838 4.2010284) 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) = 0.18365922 estimated absolute RMS force accuracy = 1.7102121e-05 estimated relative force accuracy = 1.1876765e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6730815 -13.606248 -33416.766 -24929.392 -29365.765 -2.2978715e-09 1.6841606e-09 2.1508391e-10 -13.606248 -33416.766 -24929.392 -29365.765 -2.2978715e-09 1.6841606e-09 2.1508391e-10 Loop time of 1.192e-06 on 1 procs for 0 steps with 72 atoms 167.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208808 ave 208808 max 208808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208808 Ave neighs/atom = 2900.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.531353499999998036 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.531353499999998036 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 21.531353499999998036 y final 0 6.1423793749999990865 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.531353499999998036 y final 0 6.1423793749999990865 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 21.531353499999998036 y final 0 6.1423793749999990865 z final 0 4.20208287499999944 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.531353499999998036 y final 0 6.1423793749999990865 z final 0 4.20208287499999944 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.531353499999998036 y final 0 6.1423793749999990865 z final 0 4.20208287499999944 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.531353499999998036 y final 0 6.1423793749999990865 z final 0 4.20208287499999944 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (21.531353 6.140838 4.2010284) with tilt (0 0 0) triclinic box = (0 0 0) to (21.531353 6.1423794 4.2010284) with tilt (0 0 0) triclinic box = (0 0 0) to (21.531353 6.1423794 4.2020829) with tilt (0 0 0) triclinic box = (0 0 0) to (21.531353 6.1423794 4.2020829) with tilt (0 0 0) triclinic box = (0 0 0) to (21.531353 6.1423794 4.2020829) with tilt (0 0 0) triclinic box = (0 0 0) to (21.531353 6.1423794 4.2020829) 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) = 0.18365666 estimated absolute RMS force accuracy = 1.710072e-05 estimated relative force accuracy = 1.1875793e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.674584 -13.606139 -34711.77 -26098.679 -30778.209 -7.5191768e-09 -1.643916e-09 -7.0522193e-10 -13.606139 -34711.77 -26098.679 -30778.209 -7.5191768e-09 -1.643916e-09 -7.0522193e-10 Loop time of 1.172e-06 on 1 procs for 0 steps with 72 atoms 256.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.172e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208696 ave 208696 max 208696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208696 Ave neighs/atom = 2898.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.536756599999996808 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.536756599999996808 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 21.536756599999996808 y final 0 6.1439207499999994866 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.536756599999996808 y final 0 6.1439207499999994866 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 21.536756599999996808 y final 0 6.1439207499999994866 z final 0 4.2031373499999995502 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.536756599999996808 y final 0 6.1439207499999994866 z final 0 4.2031373499999995502 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.536756599999996808 y final 0 6.1439207499999994866 z final 0 4.2031373499999995502 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.536756599999996808 y final 0 6.1439207499999994866 z final 0 4.2031373499999995502 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (21.536757 6.1423794 4.2020829) with tilt (0 0 0) triclinic box = (0 0 0) to (21.536757 6.1439207 4.2020829) with tilt (0 0 0) triclinic box = (0 0 0) to (21.536757 6.1439207 4.2031373) with tilt (0 0 0) triclinic box = (0 0 0) to (21.536757 6.1439207 4.2031373) with tilt (0 0 0) triclinic box = (0 0 0) to (21.536757 6.1439207 4.2031373) with tilt (0 0 0) triclinic box = (0 0 0) to (21.536757 6.1439207 4.2031373) 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) = 0.1836541 estimated absolute RMS force accuracy = 1.7099328e-05 estimated relative force accuracy = 1.1874826e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6760836 -13.606029 -36001.388 -27265.251 -32182.642 4.5251027e-09 -4.4815603e-09 -1.398054e-09 -13.606029 -36001.388 -27265.251 -32182.642 4.5251027e-09 -4.4815603e-09 -1.398054e-09 Loop time of 8.92e-07 on 1 procs for 0 steps with 72 atoms 224.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208568 ave 208568 max 208568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208568 Ave neighs/atom = 2896.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.542159699999999134 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.542159699999999134 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 21.542159699999999134 y final 0 6.1454621249999989985 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.542159699999999134 y final 0 6.1454621249999989985 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 21.542159699999999134 y final 0 6.1454621249999989985 z final 0 4.2041918249999996604 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.542159699999999134 y final 0 6.1454621249999989985 z final 0 4.2041918249999996604 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.542159699999999134 y final 0 6.1454621249999989985 z final 0 4.2041918249999996604 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.542159699999999134 y final 0 6.1454621249999989985 z final 0 4.2041918249999996604 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (21.54216 6.1439207 4.2031373) with tilt (0 0 0) triclinic box = (0 0 0) to (21.54216 6.1454621 4.2031373) with tilt (0 0 0) triclinic box = (0 0 0) to (21.54216 6.1454621 4.2041918) with tilt (0 0 0) triclinic box = (0 0 0) to (21.54216 6.1454621 4.2041918) with tilt (0 0 0) triclinic box = (0 0 0) to (21.54216 6.1454621 4.2041918) with tilt (0 0 0) triclinic box = (0 0 0) to (21.54216 6.1454621 4.2041918) 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) = 0.18365154 estimated absolute RMS force accuracy = 1.7097944e-05 estimated relative force accuracy = 1.1873865e-06 KSpace vectors: actual max1d max3d = 39 5 665 kxmax kymax kzmax = 5 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6775786 -13.605907 -37286.498 -28424.892 -33583.61 6.7875347e-09 5.9151384e-09 2.3051537e-09 -13.605907 -37286.498 -28424.892 -33583.61 6.7875347e-09 5.9151384e-09 2.3051537e-09 Loop time of 9.82e-07 on 1 procs for 0 steps with 72 atoms 305.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.82e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208504 ave 208504 max 208504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208504 Ave neighs/atom = 2895.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.547562799999997907 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.547562799999997907 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 21.547562799999997907 y final 0 6.1470034999999985104 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.547562799999997907 y final 0 6.1470034999999985104 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 21.547562799999997907 y final 0 6.1470034999999985104 z final 0 4.2052462999999988824 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.547562799999997907 y final 0 6.1470034999999985104 z final 0 4.2052462999999988824 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.547562799999997907 y final 0 6.1470034999999985104 z final 0 4.2052462999999988824 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.547562799999997907 y final 0 6.1470034999999985104 z final 0 4.2052462999999988824 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (21.547563 6.1454621 4.2041918) with tilt (0 0 0) triclinic box = (0 0 0) to (21.547563 6.1470035 4.2041918) with tilt (0 0 0) triclinic box = (0 0 0) to (21.547563 6.1470035 4.2052463) with tilt (0 0 0) triclinic box = (0 0 0) to (21.547563 6.1470035 4.2052463) with tilt (0 0 0) triclinic box = (0 0 0) to (21.547563 6.1470035 4.2052463) with tilt (0 0 0) triclinic box = (0 0 0) to (21.547563 6.1470035 4.2052463) 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) = 0.18364898 estimated absolute RMS force accuracy = 1.7096569e-05 estimated relative force accuracy = 1.187291e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6790577 -13.605784 -38570.334 -29581.493 -34985.587 4.3185772e-09 -5.0587746e-09 -4.8194872e-10 -13.605784 -38570.334 -29581.493 -34985.587 4.3185772e-09 -5.0587746e-09 -4.8194872e-10 Loop time of 1.343e-06 on 1 procs for 0 steps with 72 atoms 148.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.343e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208232 ave 208232 max 208232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208232 Ave neighs/atom = 2892.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.55296589999999668 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.55296589999999668 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 21.55296589999999668 y final 0 6.1485448749999989104 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.55296589999999668 y final 0 6.1485448749999989104 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 21.55296589999999668 y final 0 6.1485448749999989104 z final 0 4.2063007749999989926 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.55296589999999668 y final 0 6.1485448749999989104 z final 0 4.2063007749999989926 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.55296589999999668 y final 0 6.1485448749999989104 z final 0 4.2063007749999989926 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.55296589999999668 y final 0 6.1485448749999989104 z final 0 4.2063007749999989926 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (21.552966 6.1470035 4.2052463) with tilt (0 0 0) triclinic box = (0 0 0) to (21.552966 6.1485449 4.2052463) with tilt (0 0 0) triclinic box = (0 0 0) to (21.552966 6.1485449 4.2063008) with tilt (0 0 0) triclinic box = (0 0 0) to (21.552966 6.1485449 4.2063008) with tilt (0 0 0) triclinic box = (0 0 0) to (21.552966 6.1485449 4.2063008) with tilt (0 0 0) triclinic box = (0 0 0) to (21.552966 6.1485449 4.2063008) 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) = 0.18364642 estimated absolute RMS force accuracy = 1.7095202e-05 estimated relative force accuracy = 1.1871961e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6805407 -13.605662 -39850.305 -30737.359 -36379.332 1.9357462e-09 3.3064083e-09 1.6680384e-09 -13.605662 -39850.305 -30737.359 -36379.332 1.9357462e-09 3.3064083e-09 1.6680384e-09 Loop time of 9.52e-07 on 1 procs for 0 steps with 72 atoms 210.1% 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 | | 9.52e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208024 ave 208024 max 208024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208024 Ave neighs/atom = 2889.2222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*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 21.558368999999999005 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.558368999999999005 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 21.558368999999999005 y final 0 6.1500862499999993105 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.558368999999999005 y final 0 6.1500862499999993105 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 21.558368999999999005 y final 0 6.1500862499999993105 z final 0 4.2073552499999991028 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.558368999999999005 y final 0 6.1500862499999993105 z final 0 4.2073552499999991028 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.558368999999999005 y final 0 6.1500862499999993105 z final 0 4.2073552499999991028 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.558368999999999005 y final 0 6.1500862499999993105 z final 0 4.2073552499999991028 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (21.558369 6.1485449 4.2063008) with tilt (0 0 0) triclinic box = (0 0 0) to (21.558369 6.1500862 4.2063008) with tilt (0 0 0) triclinic box = (0 0 0) to (21.558369 6.1500862 4.2073552) with tilt (0 0 0) triclinic box = (0 0 0) to (21.558369 6.1500862 4.2073552) with tilt (0 0 0) triclinic box = (0 0 0) to (21.558369 6.1500862 4.2073552) with tilt (0 0 0) triclinic box = (0 0 0) to (21.558369 6.1500862 4.2073552) 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) = 0.18364386 estimated absolute RMS force accuracy = 1.7093844e-05 estimated relative force accuracy = 1.1871017e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6820297 -13.605529 -41123.914 -31889.888 -37767.445 -6.3604004e-09 -5.1645812e-09 -9.8249773e-10 -13.605529 -41123.914 -31889.888 -37767.445 -6.3604004e-09 -5.1645812e-09 -9.8249773e-10 Loop time of 8.42e-07 on 1 procs for 0 steps with 72 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207224 ave 207224 max 207224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207224 Ave neighs/atom = 2878.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.563772099999997778 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.563772099999997778 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 21.563772099999997778 y final 0 6.1516276249999988224 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.563772099999997778 y final 0 6.1516276249999988224 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 21.563772099999997778 y final 0 6.1516276249999988224 z final 0 4.208409724999999213 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.563772099999997778 y final 0 6.1516276249999988224 z final 0 4.208409724999999213 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.563772099999997778 y final 0 6.1516276249999988224 z final 0 4.208409724999999213 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.563772099999997778 y final 0 6.1516276249999988224 z final 0 4.208409724999999213 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (21.563772 6.1500862 4.2073552) with tilt (0 0 0) triclinic box = (0 0 0) to (21.563772 6.1516276 4.2073552) with tilt (0 0 0) triclinic box = (0 0 0) to (21.563772 6.1516276 4.2084097) with tilt (0 0 0) triclinic box = (0 0 0) to (21.563772 6.1516276 4.2084097) with tilt (0 0 0) triclinic box = (0 0 0) to (21.563772 6.1516276 4.2084097) with tilt (0 0 0) triclinic box = (0 0 0) to (21.563772 6.1516276 4.2084097) 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) = 0.1836413 estimated absolute RMS force accuracy = 1.7092494e-05 estimated relative force accuracy = 1.187008e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6835015 -13.605389 -42394.016 -33037.946 -39153.07 -5.2563996e-10 6.3297234e-09 2.2500777e-09 -13.605389 -42394.016 -33037.946 -39153.07 -5.2563996e-10 6.3297234e-09 2.2500777e-09 Loop time of 9.21e-07 on 1 procs for 0 steps with 72 atoms 217.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.21e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206832 ave 206832 max 206832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206832 Ave neighs/atom = 2872.6667 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 21.569175199999996551 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.569175199999996551 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 21.569175199999996551 y final 0 6.1531689999999992224 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.569175199999996551 y final 0 6.1531689999999992224 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 21.569175199999996551 y final 0 6.1531689999999992224 z final 0 4.2094641999999993232 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.569175199999996551 y final 0 6.1531689999999992224 z final 0 4.2094641999999993232 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.569175199999996551 y final 0 6.1531689999999992224 z final 0 4.2094641999999993232 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.569175199999996551 y final 0 6.1531689999999992224 z final 0 4.2094641999999993232 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (21.569175 6.1516276 4.2084097) with tilt (0 0 0) triclinic box = (0 0 0) to (21.569175 6.153169 4.2084097) with tilt (0 0 0) triclinic box = (0 0 0) to (21.569175 6.153169 4.2094642) with tilt (0 0 0) triclinic box = (0 0 0) to (21.569175 6.153169 4.2094642) with tilt (0 0 0) triclinic box = (0 0 0) to (21.569175 6.153169 4.2094642) with tilt (0 0 0) triclinic box = (0 0 0) to (21.569175 6.153169 4.2094642) 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) = 0.18363874 estimated absolute RMS force accuracy = 1.7091154e-05 estimated relative force accuracy = 1.1869149e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6849711 -13.605251 -43663.464 -34183.011 -40532.44 -4.4285861e-09 1.9064098e-09 1.229241e-09 -13.605251 -43663.464 -34183.011 -40532.44 -4.4285861e-09 1.9064098e-09 1.229241e-09 Loop time of 1.263e-06 on 1 procs for 0 steps with 72 atoms 158.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.263e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206736 ave 206736 max 206736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206736 Ave neighs/atom = 2871.3333 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 21.574578299999995323 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.574578299999995323 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 21.574578299999995323 y final 0 6.1547103749999987343 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.574578299999995323 y final 0 6.1547103749999987343 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 21.574578299999995323 y final 0 6.1547103749999987343 z final 0 4.2105186749999994333 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.574578299999995323 y final 0 6.1547103749999987343 z final 0 4.2105186749999994333 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.574578299999995323 y final 0 6.1547103749999987343 z final 0 4.2105186749999994333 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.574578299999995323 y final 0 6.1547103749999987343 z final 0 4.2105186749999994333 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (21.574578 6.153169 4.2094642) with tilt (0 0 0) triclinic box = (0 0 0) to (21.574578 6.1547104 4.2094642) with tilt (0 0 0) triclinic box = (0 0 0) to (21.574578 6.1547104 4.2105187) with tilt (0 0 0) triclinic box = (0 0 0) to (21.574578 6.1547104 4.2105187) with tilt (0 0 0) triclinic box = (0 0 0) to (21.574578 6.1547104 4.2105187) with tilt (0 0 0) triclinic box = (0 0 0) to (21.574578 6.1547104 4.2105187) 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) = 0.18363619 estimated absolute RMS force accuracy = 1.7089822e-05 estimated relative force accuracy = 1.1868224e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.686432 -13.605108 -44926.142 -35323.134 -41908.143 1.0284668e-09 -1.3653005e-08 -4.176611e-09 -13.605108 -44926.142 -35323.134 -41908.143 1.0284668e-09 -1.3653005e-08 -4.176611e-09 Loop time of 1.253e-06 on 1 procs for 0 steps with 72 atoms 159.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.253e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206608 ave 206608 max 206608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206608 Ave neighs/atom = 2869.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.579981399999997649 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.579981399999997649 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 21.579981399999997649 y final 0 6.1562517499999991344 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.579981399999997649 y final 0 6.1562517499999991344 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 21.579981399999997649 y final 0 6.1562517499999991344 z final 0 4.2115731499999995435 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.579981399999997649 y final 0 6.1562517499999991344 z final 0 4.2115731499999995435 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.579981399999997649 y final 0 6.1562517499999991344 z final 0 4.2115731499999995435 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.579981399999997649 y final 0 6.1562517499999991344 z final 0 4.2115731499999995435 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (21.579981 6.1547104 4.2105187) with tilt (0 0 0) triclinic box = (0 0 0) to (21.579981 6.1562517 4.2105187) with tilt (0 0 0) triclinic box = (0 0 0) to (21.579981 6.1562517 4.2115731) with tilt (0 0 0) triclinic box = (0 0 0) to (21.579981 6.1562517 4.2115731) with tilt (0 0 0) triclinic box = (0 0 0) to (21.579981 6.1562517 4.2115731) with tilt (0 0 0) triclinic box = (0 0 0) to (21.579981 6.1562517 4.2115731) 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) = 0.18363363 estimated absolute RMS force accuracy = 1.7088499e-05 estimated relative force accuracy = 1.1867306e-06 KSpace vectors: actual max1d max3d = 39 5 665 kxmax kymax kzmax = 5 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6879003 -13.604955 -46184.05 -36459.121 -43278.573 -1.2608625e-09 -7.1239832e-09 -1.5891686e-09 -13.604955 -46184.05 -36459.121 -43278.573 -1.2608625e-09 -7.1239832e-09 -1.5891686e-09 Loop time of 1.062e-06 on 1 procs for 0 steps with 72 atoms 282.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.062e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206360 ave 206360 max 206360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206360 Ave neighs/atom = 2866.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.585384499999996422 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.585384499999996422 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 21.585384499999996422 y final 0 6.1577931249999986463 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.585384499999996422 y final 0 6.1577931249999986463 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 21.585384499999996422 y final 0 6.1577931249999986463 z final 0 4.2126276249999996537 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.585384499999996422 y final 0 6.1577931249999986463 z final 0 4.2126276249999996537 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.585384499999996422 y final 0 6.1577931249999986463 z final 0 4.2126276249999996537 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.585384499999996422 y final 0 6.1577931249999986463 z final 0 4.2126276249999996537 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (21.585384 6.1562517 4.2115731) with tilt (0 0 0) triclinic box = (0 0 0) to (21.585384 6.1577931 4.2115731) with tilt (0 0 0) triclinic box = (0 0 0) to (21.585384 6.1577931 4.2126276) with tilt (0 0 0) triclinic box = (0 0 0) to (21.585384 6.1577931 4.2126276) with tilt (0 0 0) triclinic box = (0 0 0) to (21.585384 6.1577931 4.2126276) with tilt (0 0 0) triclinic box = (0 0 0) to (21.585384 6.1577931 4.2126276) 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) = 0.18363107 estimated absolute RMS force accuracy = 1.7087186e-05 estimated relative force accuracy = 1.1866394e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6893495 -13.604793 -47437.522 -37591.894 -44642.652 1.9615643e-09 -7.9010211e-09 -2.6123278e-09 -13.604793 -47437.522 -37591.894 -44642.652 1.9615643e-09 -7.9010211e-09 -2.6123278e-09 Loop time of 8.12e-07 on 1 procs for 0 steps with 72 atoms 246.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206296 ave 206296 max 206296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206296 Ave neighs/atom = 2865.2222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*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 21.590787599999998747 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.590787599999998747 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 21.590787599999998747 y final 0 6.1593344999999990463 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.590787599999998747 y final 0 6.1593344999999990463 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 21.590787599999998747 y final 0 6.1593344999999990463 z final 0 4.2136820999999988757 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.590787599999998747 y final 0 6.1593344999999990463 z final 0 4.2136820999999988757 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.590787599999998747 y final 0 6.1593344999999990463 z final 0 4.2136820999999988757 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.590787599999998747 y final 0 6.1593344999999990463 z final 0 4.2136820999999988757 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (21.590788 6.1577931 4.2126276) with tilt (0 0 0) triclinic box = (0 0 0) to (21.590788 6.1593345 4.2126276) with tilt (0 0 0) triclinic box = (0 0 0) to (21.590788 6.1593345 4.2136821) with tilt (0 0 0) triclinic box = (0 0 0) to (21.590788 6.1593345 4.2136821) with tilt (0 0 0) triclinic box = (0 0 0) to (21.590788 6.1593345 4.2136821) with tilt (0 0 0) triclinic box = (0 0 0) to (21.590788 6.1593345 4.2136821) 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) = 0.18362852 estimated absolute RMS force accuracy = 1.7085881e-05 estimated relative force accuracy = 1.1865488e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6907932 -13.60464 -48689.37 -38722.705 -46006.34 1.8060122e-09 -1.154855e-08 -3.2774302e-09 -13.60464 -48689.37 -38722.705 -46006.34 1.8060122e-09 -1.154855e-08 -3.2774302e-09 Loop time of 1.222e-06 on 1 procs for 0 steps with 72 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.222e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206280 ave 206280 max 206280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206280 Ave neighs/atom = 2865 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*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 21.59619069999999752 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.59619069999999752 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 21.59619069999999752 y final 0 6.1608758749999985582 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.59619069999999752 y final 0 6.1608758749999985582 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 21.59619069999999752 y final 0 6.1608758749999985582 z final 0 4.2147365749999989859 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.59619069999999752 y final 0 6.1608758749999985582 z final 0 4.2147365749999989859 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.59619069999999752 y final 0 6.1608758749999985582 z final 0 4.2147365749999989859 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.59619069999999752 y final 0 6.1608758749999985582 z final 0 4.2147365749999989859 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (21.596191 6.1593345 4.2136821) with tilt (0 0 0) triclinic box = (0 0 0) to (21.596191 6.1608759 4.2136821) with tilt (0 0 0) triclinic box = (0 0 0) to (21.596191 6.1608759 4.2147366) with tilt (0 0 0) triclinic box = (0 0 0) to (21.596191 6.1608759 4.2147366) with tilt (0 0 0) triclinic box = (0 0 0) to (21.596191 6.1608759 4.2147366) with tilt (0 0 0) triclinic box = (0 0 0) to (21.596191 6.1608759 4.2147366) 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) = 0.18362596 estimated absolute RMS force accuracy = 1.7084586e-05 estimated relative force accuracy = 1.1864589e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6922422 -13.604479 -49936.704 -39851.329 -47366.539 1.0483644e-09 -1.2948176e-08 -2.9864868e-09 -13.604479 -49936.704 -39851.329 -47366.539 1.0483644e-09 -1.2948176e-08 -2.9864868e-09 Loop time of 1.062e-06 on 1 procs for 0 steps with 72 atoms 282.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.062e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205816 ave 205816 max 205816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205816 Ave neighs/atom = 2858.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.601593799999999845 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.601593799999999845 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 21.601593799999999845 y final 0 6.1624172499999989583 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.601593799999999845 y final 0 6.1624172499999989583 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 21.601593799999999845 y final 0 6.1624172499999989583 z final 0 4.2157910499999999843 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.601593799999999845 y final 0 6.1624172499999989583 z final 0 4.2157910499999999843 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.601593799999999845 y final 0 6.1624172499999989583 z final 0 4.2157910499999999843 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.601593799999999845 y final 0 6.1624172499999989583 z final 0 4.2157910499999999843 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (21.601594 6.1608759 4.2147366) with tilt (0 0 0) triclinic box = (0 0 0) to (21.601594 6.1624172 4.2147366) with tilt (0 0 0) triclinic box = (0 0 0) to (21.601594 6.1624172 4.215791) with tilt (0 0 0) triclinic box = (0 0 0) to (21.601594 6.1624172 4.215791) with tilt (0 0 0) triclinic box = (0 0 0) to (21.601594 6.1624172 4.215791) with tilt (0 0 0) triclinic box = (0 0 0) to (21.601594 6.1624172 4.215791) 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) = 0.18362341 estimated absolute RMS force accuracy = 1.7083301e-05 estimated relative force accuracy = 1.1863696e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6936862 -13.604301 -51177.605 -40971.744 -48717.597 -8.2453251e-09 -5.5914127e-09 -2.2568292e-09 -13.604301 -51177.605 -40971.744 -48717.597 -8.2453251e-09 -5.5914127e-09 -2.2568292e-09 Loop time of 9.82e-07 on 1 procs for 0 steps with 72 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.82e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205752 ave 205752 max 205752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205752 Ave neighs/atom = 2857.6667 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 21.606996899999998618 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.606996899999998618 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 21.606996899999998618 y final 0 6.1639586249999993584 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.606996899999998618 y final 0 6.1639586249999993584 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 21.606996899999998618 y final 0 6.1639586249999993584 z final 0 4.2168455249999992063 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.606996899999998618 y final 0 6.1639586249999993584 z final 0 4.2168455249999992063 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.606996899999998618 y final 0 6.1639586249999993584 z final 0 4.2168455249999992063 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.606996899999998618 y final 0 6.1639586249999993584 z final 0 4.2168455249999992063 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (21.606997 6.1624172 4.215791) with tilt (0 0 0) triclinic box = (0 0 0) to (21.606997 6.1639586 4.215791) with tilt (0 0 0) triclinic box = (0 0 0) to (21.606997 6.1639586 4.2168455) with tilt (0 0 0) triclinic box = (0 0 0) to (21.606997 6.1639586 4.2168455) with tilt (0 0 0) triclinic box = (0 0 0) to (21.606997 6.1639586 4.2168455) with tilt (0 0 0) triclinic box = (0 0 0) to (21.606997 6.1639586 4.2168455) 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) = 0.18362085 estimated absolute RMS force accuracy = 1.7082025e-05 estimated relative force accuracy = 1.186281e-06 KSpace vectors: actual max1d max3d = 39 5 665 kxmax kymax kzmax = 5 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6951123 -13.604131 -52417.166 -42090.601 -50067.338 3.6673722e-09 -1.739796e-10 -3.7292309e-10 -13.604131 -52417.166 -42090.601 -50067.338 3.6673722e-09 -1.739796e-10 -3.7292309e-10 Loop time of 1.152e-06 on 1 procs for 0 steps with 72 atoms 173.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.152e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205544 ave 205544 max 205544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205544 Ave neighs/atom = 2854.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.612399999999997391 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.612399999999997391 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 21.612399999999997391 y final 0 6.1654999999999988702 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.612399999999997391 y final 0 6.1654999999999988702 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 21.612399999999997391 y final 0 6.1654999999999988702 z final 0 4.2178999999999993165 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.612399999999997391 y final 0 6.1654999999999988702 z final 0 4.2178999999999993165 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.612399999999997391 y final 0 6.1654999999999988702 z final 0 4.2178999999999993165 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.612399999999997391 y final 0 6.1654999999999988702 z final 0 4.2178999999999993165 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (21.6124 6.1639586 4.2168455) with tilt (0 0 0) triclinic box = (0 0 0) to (21.6124 6.1655 4.2168455) with tilt (0 0 0) triclinic box = (0 0 0) to (21.6124 6.1655 4.2179) with tilt (0 0 0) triclinic box = (0 0 0) to (21.6124 6.1655 4.2179) with tilt (0 0 0) triclinic box = (0 0 0) to (21.6124 6.1655 4.2179) with tilt (0 0 0) triclinic box = (0 0 0) to (21.6124 6.1655 4.2179) 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) = 0.1836183 estimated absolute RMS force accuracy = 1.7080759e-05 estimated relative force accuracy = 1.186193e-06 KSpace vectors: actual max1d max3d = 39 5 665 kxmax kymax kzmax = 5 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6965487 -13.603956 -53653.485 -43204.927 -51411.589 -9.2478922e-09 -1.8712188e-09 -1.4786974e-09 -13.603956 -53653.485 -43204.927 -51411.589 -9.2478922e-09 -1.8712188e-09 -1.4786974e-09 Loop time of 9.92e-07 on 1 procs for 0 steps with 72 atoms 302.4% 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 | | 9.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205192 ave 205192 max 205192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205192 Ave neighs/atom = 2849.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.617803099999999716 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.617803099999999716 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 21.617803099999999716 y final 0 6.1670413749999992703 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.617803099999999716 y final 0 6.1670413749999992703 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 21.617803099999999716 y final 0 6.1670413749999992703 z final 0 4.2189544749999994266 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.617803099999999716 y final 0 6.1670413749999992703 z final 0 4.2189544749999994266 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.617803099999999716 y final 0 6.1670413749999992703 z final 0 4.2189544749999994266 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.617803099999999716 y final 0 6.1670413749999992703 z final 0 4.2189544749999994266 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (21.617803 6.1655 4.2179) with tilt (0 0 0) triclinic box = (0 0 0) to (21.617803 6.1670414 4.2179) with tilt (0 0 0) triclinic box = (0 0 0) to (21.617803 6.1670414 4.2189545) with tilt (0 0 0) triclinic box = (0 0 0) to (21.617803 6.1670414 4.2189545) with tilt (0 0 0) triclinic box = (0 0 0) to (21.617803 6.1670414 4.2189545) with tilt (0 0 0) triclinic box = (0 0 0) to (21.617803 6.1670414 4.2189545) 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) = 0.18361575 estimated absolute RMS force accuracy = 1.7079502e-05 estimated relative force accuracy = 1.1861058e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.697985 -13.603772 -54885.091 -44317.458 -52752.106 4.9252164e-09 1.1077165e-08 3.1165856e-09 -13.603772 -54885.091 -44317.458 -52752.106 4.9252164e-09 1.1077165e-08 3.1165856e-09 Loop time of 9.32e-07 on 1 procs for 0 steps with 72 atoms 107.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205112 ave 205112 max 205112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205112 Ave neighs/atom = 2848.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.623206199999994936 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.623206199999994936 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 21.623206199999994936 y final 0 6.1685827499999987822 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.623206199999994936 y final 0 6.1685827499999987822 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 21.623206199999994936 y final 0 6.1685827499999987822 z final 0 4.2200089499999986487 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.623206199999994936 y final 0 6.1685827499999987822 z final 0 4.2200089499999986487 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.623206199999994936 y final 0 6.1685827499999987822 z final 0 4.2200089499999986487 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.623206199999994936 y final 0 6.1685827499999987822 z final 0 4.2200089499999986487 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (21.623206 6.1670414 4.2189545) with tilt (0 0 0) triclinic box = (0 0 0) to (21.623206 6.1685827 4.2189545) with tilt (0 0 0) triclinic box = (0 0 0) to (21.623206 6.1685827 4.2200089) with tilt (0 0 0) triclinic box = (0 0 0) to (21.623206 6.1685827 4.2200089) with tilt (0 0 0) triclinic box = (0 0 0) to (21.623206 6.1685827 4.2200089) with tilt (0 0 0) triclinic box = (0 0 0) to (21.623206 6.1685827 4.2200089) 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) = 0.1836132 estimated absolute RMS force accuracy = 1.7078255e-05 estimated relative force accuracy = 1.1860192e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6993959 -13.603583 -56110.697 -45424.616 -54087.237 -2.319706e-09 2.0084168e-09 4.2945767e-10 -13.603583 -56110.697 -45424.616 -54087.237 -2.319706e-09 2.0084168e-09 4.2945767e-10 Loop time of 9.32e-07 on 1 procs for 0 steps with 72 atoms 214.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205096 ave 205096 max 205096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205096 Ave neighs/atom = 2848.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.628609299999997262 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.628609299999997262 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 21.628609299999997262 y final 0 6.1701241249999991823 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.628609299999997262 y final 0 6.1701241249999991823 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 21.628609299999997262 y final 0 6.1701241249999991823 z final 0 4.221063424999999647 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.628609299999997262 y final 0 6.1701241249999991823 z final 0 4.221063424999999647 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.628609299999997262 y final 0 6.1701241249999991823 z final 0 4.221063424999999647 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.628609299999997262 y final 0 6.1701241249999991823 z final 0 4.221063424999999647 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (21.628609 6.1685827 4.2200089) with tilt (0 0 0) triclinic box = (0 0 0) to (21.628609 6.1701241 4.2200089) with tilt (0 0 0) triclinic box = (0 0 0) to (21.628609 6.1701241 4.2210634) with tilt (0 0 0) triclinic box = (0 0 0) to (21.628609 6.1701241 4.2210634) with tilt (0 0 0) triclinic box = (0 0 0) to (21.628609 6.1701241 4.2210634) with tilt (0 0 0) triclinic box = (0 0 0) to (21.628609 6.1701241 4.2210634) 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) = 0.18361065 estimated absolute RMS force accuracy = 1.7077019e-05 estimated relative force accuracy = 1.1859333e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7008126 -13.603393 -57334.481 -46528.003 -55418.873 -1.2137298e-09 7.4163135e-09 2.1461229e-09 -13.603393 -57334.481 -46528.003 -55418.873 -1.2137298e-09 7.4163135e-09 2.1461229e-09 Loop time of 9.52e-07 on 1 procs for 0 steps with 72 atoms 315.1% 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 | | 9.52e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205064 ave 205064 max 205064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205064 Ave neighs/atom = 2848.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.634012399999996035 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.634012399999996035 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 21.634012399999996035 y final 0 6.171665499999997806 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.634012399999996035 y final 0 6.171665499999997806 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 21.634012399999996035 y final 0 6.171665499999997806 z final 0 4.222117899999998869 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.634012399999996035 y final 0 6.171665499999997806 z final 0 4.222117899999998869 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.634012399999996035 y final 0 6.171665499999997806 z final 0 4.222117899999998869 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.634012399999996035 y final 0 6.171665499999997806 z final 0 4.222117899999998869 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (21.634012 6.1701241 4.2210634) with tilt (0 0 0) triclinic box = (0 0 0) to (21.634012 6.1716655 4.2210634) with tilt (0 0 0) triclinic box = (0 0 0) to (21.634012 6.1716655 4.2221179) with tilt (0 0 0) triclinic box = (0 0 0) to (21.634012 6.1716655 4.2221179) with tilt (0 0 0) triclinic box = (0 0 0) to (21.634012 6.1716655 4.2221179) with tilt (0 0 0) triclinic box = (0 0 0) to (21.634012 6.1716655 4.2221179) 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) = 0.1836081 estimated absolute RMS force accuracy = 1.7075792e-05 estimated relative force accuracy = 1.1858481e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7022315 -13.603199 -58555.802 -47627.583 -56745.363 -3.875207e-10 2.5413132e-09 -2.8977314e-10 -13.603199 -58555.802 -47627.583 -56745.363 -3.875207e-10 2.5413132e-09 -2.8977314e-10 Loop time of 8.61e-07 on 1 procs for 0 steps with 72 atoms 232.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204856 ave 204856 max 204856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204856 Ave neighs/atom = 2845.2222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*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 21.63941549999999836 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.63941549999999836 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 21.63941549999999836 y final 0 6.1732068749999990942 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.63941549999999836 y final 0 6.1732068749999990942 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 21.63941549999999836 y final 0 6.1732068749999990942 z final 0 4.2231723749999989792 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.63941549999999836 y final 0 6.1732068749999990942 z final 0 4.2231723749999989792 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.63941549999999836 y final 0 6.1732068749999990942 z final 0 4.2231723749999989792 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.63941549999999836 y final 0 6.1732068749999990942 z final 0 4.2231723749999989792 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (21.639415 6.1716655 4.2221179) with tilt (0 0 0) triclinic box = (0 0 0) to (21.639415 6.1732069 4.2221179) with tilt (0 0 0) triclinic box = (0 0 0) to (21.639415 6.1732069 4.2231724) with tilt (0 0 0) triclinic box = (0 0 0) to (21.639415 6.1732069 4.2231724) with tilt (0 0 0) triclinic box = (0 0 0) to (21.639415 6.1732069 4.2231724) with tilt (0 0 0) triclinic box = (0 0 0) to (21.639415 6.1732069 4.2231724) 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) = 0.18360555 estimated absolute RMS force accuracy = 1.7074576e-05 estimated relative force accuracy = 1.1857637e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7036415 -13.602995 -59769.352 -48724.799 -58067.204 -3.621138e-09 -9.0837092e-09 -2.5567561e-09 -13.602995 -59769.352 -48724.799 -58067.204 -3.621138e-09 -9.0837092e-09 -2.5567561e-09 Loop time of 1.163e-06 on 1 procs for 0 steps with 72 atoms 258.0% 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 | | 1.163e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204696 ave 204696 max 204696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204696 Ave neighs/atom = 2843 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*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 21.644818599999997133 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.644818599999997133 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 21.644818599999997133 y final 0 6.1747482499999994943 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.644818599999997133 y final 0 6.1747482499999994943 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 21.644818599999997133 y final 0 6.1747482499999994943 z final 0 4.2242268499999999776 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.644818599999997133 y final 0 6.1747482499999994943 z final 0 4.2242268499999999776 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.644818599999997133 y final 0 6.1747482499999994943 z final 0 4.2242268499999999776 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.644818599999997133 y final 0 6.1747482499999994943 z final 0 4.2242268499999999776 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (21.644819 6.1732069 4.2231724) with tilt (0 0 0) triclinic box = (0 0 0) to (21.644819 6.1747482 4.2231724) with tilt (0 0 0) triclinic box = (0 0 0) to (21.644819 6.1747482 4.2242268) with tilt (0 0 0) triclinic box = (0 0 0) to (21.644819 6.1747482 4.2242268) with tilt (0 0 0) triclinic box = (0 0 0) to (21.644819 6.1747482 4.2242268) with tilt (0 0 0) triclinic box = (0 0 0) to (21.644819 6.1747482 4.2242268) 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) = 0.183603 estimated absolute RMS force accuracy = 1.707337e-05 estimated relative force accuracy = 1.1856799e-06 KSpace vectors: actual max1d max3d = 39 5 665 kxmax kymax kzmax = 5 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7050387 -13.602784 -60979.726 -49817.904 -59385.368 1.5029139e-09 -8.0103163e-09 -1.8278916e-09 -13.602784 -60979.726 -49817.904 -59385.368 1.5029139e-09 -8.0103163e-09 -1.8278916e-09 Loop time of 1.071e-06 on 1 procs for 0 steps with 72 atoms 280.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.071e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204376 ave 204376 max 204376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204376 Ave neighs/atom = 2838.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.650221699999995906 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.650221699999995906 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 21.650221699999995906 y final 0 6.176289624999998118 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.650221699999995906 y final 0 6.176289624999998118 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 21.650221699999995906 y final 0 6.176289624999998118 z final 0 4.2252813249999991996 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.650221699999995906 y final 0 6.176289624999998118 z final 0 4.2252813249999991996 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.650221699999995906 y final 0 6.176289624999998118 z final 0 4.2252813249999991996 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.650221699999995906 y final 0 6.176289624999998118 z final 0 4.2252813249999991996 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (21.650222 6.1747482 4.2242268) with tilt (0 0 0) triclinic box = (0 0 0) to (21.650222 6.1762896 4.2242268) with tilt (0 0 0) triclinic box = (0 0 0) to (21.650222 6.1762896 4.2252813) with tilt (0 0 0) triclinic box = (0 0 0) to (21.650222 6.1762896 4.2252813) with tilt (0 0 0) triclinic box = (0 0 0) to (21.650222 6.1762896 4.2252813) with tilt (0 0 0) triclinic box = (0 0 0) to (21.650222 6.1762896 4.2252813) 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) = 0.18360045 estimated absolute RMS force accuracy = 1.7072174e-05 estimated relative force accuracy = 1.1855969e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7064421 -13.602582 -62189.267 -50907.793 -60699.284 1.7938574e-09 -1.709283e-08 -4.7291198e-09 -13.602582 -62189.267 -50907.793 -60699.284 1.7938574e-09 -1.709283e-08 -4.7291198e-09 Loop time of 8.91e-07 on 1 procs for 0 steps with 72 atoms 224.5% 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 | | 8.91e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204224 ave 204224 max 204224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204224 Ave neighs/atom = 2836.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.655624799999998231 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.655624799999998231 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 21.655624799999998231 y final 0 6.177830999999998518 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.655624799999998231 y final 0 6.177830999999998518 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 21.655624799999998231 y final 0 6.177830999999998518 z final 0 4.2263357999999993098 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.655624799999998231 y final 0 6.177830999999998518 z final 0 4.2263357999999993098 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.655624799999998231 y final 0 6.177830999999998518 z final 0 4.2263357999999993098 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.655624799999998231 y final 0 6.177830999999998518 z final 0 4.2263357999999993098 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (21.655625 6.1762896 4.2252813) with tilt (0 0 0) triclinic box = (0 0 0) to (21.655625 6.177831 4.2252813) with tilt (0 0 0) triclinic box = (0 0 0) to (21.655625 6.177831 4.2263358) with tilt (0 0 0) triclinic box = (0 0 0) to (21.655625 6.177831 4.2263358) with tilt (0 0 0) triclinic box = (0 0 0) to (21.655625 6.177831 4.2263358) with tilt (0 0 0) triclinic box = (0 0 0) to (21.655625 6.177831 4.2263358) 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) = 0.1835979 estimated absolute RMS force accuracy = 1.7070989e-05 estimated relative force accuracy = 1.1855146e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7078455 -13.602365 -63391.697 -51993.969 -62007.915 -3.0075738e-09 -1.8515637e-08 -5.1559854e-09 -13.602365 -63391.697 -51993.969 -62007.915 -3.0075738e-09 -1.8515637e-08 -5.1559854e-09 Loop time of 1.093e-06 on 1 procs for 0 steps with 72 atoms 183.0% 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 | | 1.093e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204128 ave 204128 max 204128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204128 Ave neighs/atom = 2835.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.661027900000000557 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.661027900000000557 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 21.661027900000000557 y final 0 6.1793723749999998063 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.661027900000000557 y final 0 6.1793723749999998063 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 21.661027900000000557 y final 0 6.1793723749999998063 z final 0 4.2273902749999994199 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.661027900000000557 y final 0 6.1793723749999998063 z final 0 4.2273902749999994199 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.661027900000000557 y final 0 6.1793723749999998063 z final 0 4.2273902749999994199 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.661027900000000557 y final 0 6.1793723749999998063 z final 0 4.2273902749999994199 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (21.661028 6.177831 4.2263358) with tilt (0 0 0) triclinic box = (0 0 0) to (21.661028 6.1793724 4.2263358) with tilt (0 0 0) triclinic box = (0 0 0) to (21.661028 6.1793724 4.2273903) with tilt (0 0 0) triclinic box = (0 0 0) to (21.661028 6.1793724 4.2273903) with tilt (0 0 0) triclinic box = (0 0 0) to (21.661028 6.1793724 4.2273903) with tilt (0 0 0) triclinic box = (0 0 0) to (21.661028 6.1793724 4.2273903) 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) = 0.18359535 estimated absolute RMS force accuracy = 1.7069814e-05 estimated relative force accuracy = 1.185433e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7092368 -13.602142 -64589.526 -53076.254 -63309.981 -2.929965e-09 -5.1365313e-09 -1.3802015e-09 -13.602142 -64589.526 -53076.254 -63309.981 -2.929965e-09 -5.1365313e-09 -1.3802015e-09 Loop time of 1.122e-06 on 1 procs for 0 steps with 72 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.122e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203968 ave 203968 max 203968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203968 Ave neighs/atom = 2832.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.666430999999995777 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.666430999999995777 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 21.666430999999995777 y final 0 6.18091374999999843 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.666430999999995777 y final 0 6.18091374999999843 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 21.666430999999995777 y final 0 6.18091374999999843 z final 0 4.2284447499999995301 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.666430999999995777 y final 0 6.18091374999999843 z final 0 4.2284447499999995301 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.666430999999995777 y final 0 6.18091374999999843 z final 0 4.2284447499999995301 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.666430999999995777 y final 0 6.18091374999999843 z final 0 4.2284447499999995301 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (21.666431 6.1793724 4.2273903) with tilt (0 0 0) triclinic box = (0 0 0) to (21.666431 6.1809137 4.2273903) with tilt (0 0 0) triclinic box = (0 0 0) to (21.666431 6.1809137 4.2284447) with tilt (0 0 0) triclinic box = (0 0 0) to (21.666431 6.1809137 4.2284447) with tilt (0 0 0) triclinic box = (0 0 0) to (21.666431 6.1809137 4.2284447) with tilt (0 0 0) triclinic box = (0 0 0) to (21.666431 6.1809137 4.2284447) 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) = 0.1835928 estimated absolute RMS force accuracy = 1.7068651e-05 estimated relative force accuracy = 1.1853522e-06 KSpace vectors: actual max1d max3d = 39 5 665 kxmax kymax kzmax = 5 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.710618 -13.601919 -65784.109 -54154.931 -64610.837 7.1507311e-09 -6.1860197e-10 -7.1896228e-10 -13.601919 -65784.109 -54154.931 -64610.837 7.1507311e-09 -6.1860197e-10 -7.1896228e-10 Loop time of 8.72e-07 on 1 procs for 0 steps with 72 atoms 229.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.72e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203824 ave 203824 max 203824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203824 Ave neighs/atom = 2830.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.671834099999998102 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.671834099999998102 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 21.671834099999998102 y final 0 6.18245512499999883 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.671834099999998102 y final 0 6.18245512499999883 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 21.671834099999998102 y final 0 6.18245512499999883 z final 0 4.2294992249999996403 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.671834099999998102 y final 0 6.18245512499999883 z final 0 4.2294992249999996403 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.671834099999998102 y final 0 6.18245512499999883 z final 0 4.2294992249999996403 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.671834099999998102 y final 0 6.18245512499999883 z final 0 4.2294992249999996403 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (21.671834 6.1809137 4.2284447) with tilt (0 0 0) triclinic box = (0 0 0) to (21.671834 6.1824551 4.2284447) with tilt (0 0 0) triclinic box = (0 0 0) to (21.671834 6.1824551 4.2294992) with tilt (0 0 0) triclinic box = (0 0 0) to (21.671834 6.1824551 4.2294992) with tilt (0 0 0) triclinic box = (0 0 0) to (21.671834 6.1824551 4.2294992) with tilt (0 0 0) triclinic box = (0 0 0) to (21.671834 6.1824551 4.2294992) 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) = 0.18359026 estimated absolute RMS force accuracy = 1.7067498e-05 estimated relative force accuracy = 1.1852721e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7120089 -13.601692 -66974.542 -55230.472 -65908.33 -3.5429274e-09 1.7333517e-08 4.5724396e-09 -13.601692 -66974.542 -55230.472 -65908.33 -3.5429274e-09 1.7333517e-08 4.5724396e-09 Loop time of 1.143e-06 on 1 procs for 0 steps with 72 atoms 262.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.143e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203728 ave 203728 max 203728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203728 Ave neighs/atom = 2829.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.677237199999993322 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.677237199999993322 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 21.677237199999993322 y final 0 6.1839964999999983419 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.677237199999993322 y final 0 6.1839964999999983419 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 21.677237199999993322 y final 0 6.1839964999999983419 z final 0 4.2305536999999988623 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.677237199999993322 y final 0 6.1839964999999983419 z final 0 4.2305536999999988623 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.677237199999993322 y final 0 6.1839964999999983419 z final 0 4.2305536999999988623 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.677237199999993322 y final 0 6.1839964999999983419 z final 0 4.2305536999999988623 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (21.677237 6.1824551 4.2294992) with tilt (0 0 0) triclinic box = (0 0 0) to (21.677237 6.1839965 4.2294992) with tilt (0 0 0) triclinic box = (0 0 0) to (21.677237 6.1839965 4.2305537) with tilt (0 0 0) triclinic box = (0 0 0) to (21.677237 6.1839965 4.2305537) with tilt (0 0 0) triclinic box = (0 0 0) to (21.677237 6.1839965 4.2305537) with tilt (0 0 0) triclinic box = (0 0 0) to (21.677237 6.1839965 4.2305537) 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) = 0.18358771 estimated absolute RMS force accuracy = 1.7066356e-05 estimated relative force accuracy = 1.1851928e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7133885 -13.60146 -68162.156 -56303.26 -67200.731 2.4052317e-09 -6.5528783e-09 -1.7606971e-09 -13.60146 -68162.156 -56303.26 -67200.731 2.4052317e-09 -6.5528783e-09 -1.7606971e-09 Loop time of 1.794e-06 on 1 procs for 0 steps with 72 atoms 278.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.794e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203600 ave 203600 max 203600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203600 Ave neighs/atom = 2827.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.682640299999995648 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.682640299999995648 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 21.682640299999995648 y final 0 6.185537874999998742 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.682640299999995648 y final 0 6.185537874999998742 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 21.682640299999995648 y final 0 6.185537874999998742 z final 0 4.2316081749999989725 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.682640299999995648 y final 0 6.185537874999998742 z final 0 4.2316081749999989725 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.682640299999995648 y final 0 6.185537874999998742 z final 0 4.2316081749999989725 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.682640299999995648 y final 0 6.185537874999998742 z final 0 4.2316081749999989725 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (21.68264 6.1839965 4.2305537) with tilt (0 0 0) triclinic box = (0 0 0) to (21.68264 6.1855379 4.2305537) with tilt (0 0 0) triclinic box = (0 0 0) to (21.68264 6.1855379 4.2316082) with tilt (0 0 0) triclinic box = (0 0 0) to (21.68264 6.1855379 4.2316082) with tilt (0 0 0) triclinic box = (0 0 0) to (21.68264 6.1855379 4.2316082) with tilt (0 0 0) triclinic box = (0 0 0) to (21.68264 6.1855379 4.2316082) 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) = 0.18358517 estimated absolute RMS force accuracy = 1.7065226e-05 estimated relative force accuracy = 1.1851143e-06 KSpace vectors: actual max1d max3d = 39 5 665 kxmax kymax kzmax = 5 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7147596 -13.601222 -69344.241 -57372.286 -68487.658 -1.0633995e-09 -1.3260165e-08 -3.7049735e-09 -13.601222 -69344.241 -57372.286 -68487.658 -1.0633995e-09 -1.3260165e-08 -3.7049735e-09 Loop time of 1.112e-06 on 1 procs for 0 steps with 72 atoms 269.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.112e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203472 ave 203472 max 203472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203472 Ave neighs/atom = 2826 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*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 21.688043399999997973 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.688043399999997973 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 21.688043399999997973 y final 0 6.1870792499999991421 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.688043399999997973 y final 0 6.1870792499999991421 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 21.688043399999997973 y final 0 6.1870792499999991421 z final 0 4.2326626499999999709 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.688043399999997973 y final 0 6.1870792499999991421 z final 0 4.2326626499999999709 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.688043399999997973 y final 0 6.1870792499999991421 z final 0 4.2326626499999999709 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.688043399999997973 y final 0 6.1870792499999991421 z final 0 4.2326626499999999709 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (21.688043 6.1855379 4.2316082) with tilt (0 0 0) triclinic box = (0 0 0) to (21.688043 6.1870792 4.2316082) with tilt (0 0 0) triclinic box = (0 0 0) to (21.688043 6.1870792 4.2326626) with tilt (0 0 0) triclinic box = (0 0 0) to (21.688043 6.1870792 4.2326626) with tilt (0 0 0) triclinic box = (0 0 0) to (21.688043 6.1870792 4.2326626) with tilt (0 0 0) triclinic box = (0 0 0) to (21.688043 6.1870792 4.2326626) 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) = 0.18358262 estimated absolute RMS force accuracy = 1.7064106e-05 estimated relative force accuracy = 1.1850366e-06 KSpace vectors: actual max1d max3d = 39 5 665 kxmax kymax kzmax = 5 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7161327 -13.600977 -70523.733 -58436.852 -69769.425 -1.0745269e-08 -7.6724158e-10 -2.8712702e-10 -13.600977 -70523.733 -58436.852 -69769.425 -1.0745269e-08 -7.6724158e-10 -2.8712702e-10 Loop time of 9.21e-07 on 1 procs for 0 steps with 72 atoms 217.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.21e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203376 ave 203376 max 203376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203376 Ave neighs/atom = 2824.6667 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 21.693446499999996746 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.693446499999996746 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 21.693446499999996746 y final 0 6.1886206249999986539 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.693446499999996746 y final 0 6.1886206249999986539 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 21.693446499999996746 y final 0 6.1886206249999986539 z final 0 4.2337171249999991929 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.693446499999996746 y final 0 6.1886206249999986539 z final 0 4.2337171249999991929 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.693446499999996746 y final 0 6.1886206249999986539 z final 0 4.2337171249999991929 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.693446499999996746 y final 0 6.1886206249999986539 z final 0 4.2337171249999991929 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (21.693446 6.1870792 4.2326626) with tilt (0 0 0) triclinic box = (0 0 0) to (21.693446 6.1886206 4.2326626) with tilt (0 0 0) triclinic box = (0 0 0) to (21.693446 6.1886206 4.2337171) with tilt (0 0 0) triclinic box = (0 0 0) to (21.693446 6.1886206 4.2337171) with tilt (0 0 0) triclinic box = (0 0 0) to (21.693446 6.1886206 4.2337171) with tilt (0 0 0) triclinic box = (0 0 0) to (21.693446 6.1886206 4.2337171) 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) = 0.18358008 estimated absolute RMS force accuracy = 1.7062998e-05 estimated relative force accuracy = 1.1849597e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7174986 -13.600734 -71700.345 -59498.711 -71049.298 6.3769581e-09 -6.5168144e-09 -1.8336478e-09 -13.600734 -71700.345 -59498.711 -71049.298 6.3769581e-09 -6.5168144e-09 -1.8336478e-09 Loop time of 8.72e-07 on 1 procs for 0 steps with 72 atoms 229.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.72e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203144 ave 203144 max 203144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203144 Ave neighs/atom = 2821.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.698849599999999072 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.698849599999999072 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 21.698849599999999072 y final 0 6.190161999999999054 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.698849599999999072 y final 0 6.190161999999999054 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 21.698849599999999072 y final 0 6.190161999999999054 z final 0 4.2347715999999993031 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.698849599999999072 y final 0 6.190161999999999054 z final 0 4.2347715999999993031 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.698849599999999072 y final 0 6.190161999999999054 z final 0 4.2347715999999993031 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.698849599999999072 y final 0 6.190161999999999054 z final 0 4.2347715999999993031 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (21.69885 6.1886206 4.2337171) with tilt (0 0 0) triclinic box = (0 0 0) to (21.69885 6.190162 4.2337171) with tilt (0 0 0) triclinic box = (0 0 0) to (21.69885 6.190162 4.2347716) with tilt (0 0 0) triclinic box = (0 0 0) to (21.69885 6.190162 4.2347716) with tilt (0 0 0) triclinic box = (0 0 0) to (21.69885 6.190162 4.2347716) with tilt (0 0 0) triclinic box = (0 0 0) to (21.69885 6.190162 4.2347716) 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) = 0.18357753 estimated absolute RMS force accuracy = 1.7061902e-05 estimated relative force accuracy = 1.1848835e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.71886 -13.600488 -72873.778 -60558.556 -72325.955 1.8653817e-09 -9.4151882e-09 -2.9273413e-09 -13.600488 -72873.778 -60558.556 -72325.955 1.8653817e-09 -9.4151882e-09 -2.9273413e-09 Loop time of 1.072e-06 on 1 procs for 0 steps with 72 atoms 186.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.072e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202600 ave 202600 max 202600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202600 Ave neighs/atom = 2813.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.704252699999997844 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.704252699999997844 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 21.704252699999997844 y final 0 6.1917033749999994541 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.704252699999997844 y final 0 6.1917033749999994541 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 21.704252699999997844 y final 0 6.1917033749999994541 z final 0 4.2358260749999994133 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.704252699999997844 y final 0 6.1917033749999994541 z final 0 4.2358260749999994133 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.704252699999997844 y final 0 6.1917033749999994541 z final 0 4.2358260749999994133 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.704252699999997844 y final 0 6.1917033749999994541 z final 0 4.2358260749999994133 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (21.704253 6.190162 4.2347716) with tilt (0 0 0) triclinic box = (0 0 0) to (21.704253 6.1917034 4.2347716) with tilt (0 0 0) triclinic box = (0 0 0) to (21.704253 6.1917034 4.2358261) with tilt (0 0 0) triclinic box = (0 0 0) to (21.704253 6.1917034 4.2358261) with tilt (0 0 0) triclinic box = (0 0 0) to (21.704253 6.1917034 4.2358261) with tilt (0 0 0) triclinic box = (0 0 0) to (21.704253 6.1917034 4.2358261) 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) = 0.18357499 estimated absolute RMS force accuracy = 1.7060817e-05 estimated relative force accuracy = 1.1848082e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7202088 -13.600224 -74040.825 -61612.433 -73596.249 -3.1920283e-10 2.8056618e-09 5.2251972e-10 -13.600224 -74040.825 -61612.433 -73596.249 -3.1920283e-10 2.8056618e-09 5.2251972e-10 Loop time of 9.42e-07 on 1 procs for 0 steps with 72 atoms 106.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.42e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202312 ave 202312 max 202312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202312 Ave neighs/atom = 2809.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.709655799999996617 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.709655799999996617 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 21.709655799999996617 y final 0 6.193244749999998966 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.709655799999996617 y final 0 6.193244749999998966 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 21.709655799999996617 y final 0 6.193244749999998966 z final 0 4.2368805499999995234 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.709655799999996617 y final 0 6.193244749999998966 z final 0 4.2368805499999995234 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.709655799999996617 y final 0 6.193244749999998966 z final 0 4.2368805499999995234 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.709655799999996617 y final 0 6.193244749999998966 z final 0 4.2368805499999995234 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (21.709656 6.1917034 4.2358261) with tilt (0 0 0) triclinic box = (0 0 0) to (21.709656 6.1932447 4.2358261) with tilt (0 0 0) triclinic box = (0 0 0) to (21.709656 6.1932447 4.2368805) with tilt (0 0 0) triclinic box = (0 0 0) to (21.709656 6.1932447 4.2368805) with tilt (0 0 0) triclinic box = (0 0 0) to (21.709656 6.1932447 4.2368805) with tilt (0 0 0) triclinic box = (0 0 0) to (21.709656 6.1932447 4.2368805) 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) = 0.18357245 estimated absolute RMS force accuracy = 1.7059745e-05 estimated relative force accuracy = 1.1847337e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7215684 -13.599966 -75205.907 -62664.248 -74863.543 5.1480364e-09 6.6719602e-09 2.2334203e-09 -13.599966 -75205.907 -62664.248 -74863.543 5.1480364e-09 6.6719602e-09 2.2334203e-09 Loop time of 9.92e-07 on 1 procs for 0 steps with 72 atoms 201.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202096 ave 202096 max 202096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202096 Ave neighs/atom = 2806.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.715058899999998943 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.715058899999998943 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 21.715058899999998943 y final 0 6.194786124999999366 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.715058899999998943 y final 0 6.194786124999999366 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 21.715058899999998943 y final 0 6.194786124999999366 z final 0 4.2379350249999996336 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.715058899999998943 y final 0 6.194786124999999366 z final 0 4.2379350249999996336 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.715058899999998943 y final 0 6.194786124999999366 z final 0 4.2379350249999996336 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.715058899999998943 y final 0 6.194786124999999366 z final 0 4.2379350249999996336 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (21.715059 6.1932447 4.2368805) with tilt (0 0 0) triclinic box = (0 0 0) to (21.715059 6.1947861 4.2368805) with tilt (0 0 0) triclinic box = (0 0 0) to (21.715059 6.1947861 4.237935) with tilt (0 0 0) triclinic box = (0 0 0) to (21.715059 6.1947861 4.237935) with tilt (0 0 0) triclinic box = (0 0 0) to (21.715059 6.1947861 4.237935) with tilt (0 0 0) triclinic box = (0 0 0) to (21.715059 6.1947861 4.237935) 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) = 0.18356991 estimated absolute RMS force accuracy = 1.7058684e-05 estimated relative force accuracy = 1.18466e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7229202 -13.599711 -76368.129 -63713.703 -76127.023 3.0562064e-09 -8.9329848e-09 -2.3314528e-09 -13.599711 -76368.129 -63713.703 -76127.023 3.0562064e-09 -8.9329848e-09 -2.3314528e-09 Loop time of 1.533e-06 on 1 procs for 0 steps with 72 atoms 130.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.533e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 201952 ave 201952 max 201952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201952 Ave neighs/atom = 2804.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.720461999999994163 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.720461999999994163 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 21.720461999999994163 y final 0 6.1963274999999979897 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.720461999999994163 y final 0 6.1963274999999979897 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 21.720461999999994163 y final 0 6.1963274999999979897 z final 0 4.2389894999999988556 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.720461999999994163 y final 0 6.1963274999999979897 z final 0 4.2389894999999988556 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.720461999999994163 y final 0 6.1963274999999979897 z final 0 4.2389894999999988556 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 21.720461999999994163 y final 0 6.1963274999999979897 z final 0 4.2389894999999988556 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (21.720462 6.1947861 4.237935) with tilt (0 0 0) triclinic box = (0 0 0) to (21.720462 6.1963275 4.237935) with tilt (0 0 0) triclinic box = (0 0 0) to (21.720462 6.1963275 4.2389895) with tilt (0 0 0) triclinic box = (0 0 0) to (21.720462 6.1963275 4.2389895) with tilt (0 0 0) triclinic box = (0 0 0) to (21.720462 6.1963275 4.2389895) with tilt (0 0 0) triclinic box = (0 0 0) to (21.720462 6.1963275 4.2389895) 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) = 0.18356736 estimated absolute RMS force accuracy = 1.7057635e-05 estimated relative force accuracy = 1.1845872e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7242548 -13.599435 -77524.08 -64758.815 -77385.622 -6.3092167e-09 7.2010105e-09 1.6473808e-09 -13.599435 -77524.08 -64758.815 -77385.622 -6.3092167e-09 7.2010105e-09 1.6473808e-09 Loop time of 1.092e-06 on 1 procs for 0 steps with 72 atoms 183.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.092e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 201840 ave 201840 max 201840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201840 Ave neighs/atom = 2803.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 24028.586432453623274 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 21.504337999999997066 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 21.504337999999997066 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 21.504337999999997066 y final 0 6.1346724999999988626 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 21.504337999999997066 y final 0 6.1346724999999988626 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 21.504337999999997066 y final 0 6.1346724999999988626 z final 0 4.1968104999999988891 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 21.504337999999997066 y final 0 6.1346724999999988626 z final 0 4.1968104999999988891 xy final 0 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0 21.504337999999997066 y final 0 6.1346724999999988626 z final 0 4.1968104999999988891 xy final 0 xz final 0 yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0 21.504337999999997066 y final 0 6.1346724999999988626 z final 0 4.1968104999999988891 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (21.504338 6.1963275 4.2389895) with tilt (0 0 0) triclinic box = (0 0 0) to (21.504338 6.1346725 4.2389895) with tilt (0 0 0) triclinic box = (0 0 0) to (21.504338 6.1346725 4.1968105) with tilt (0 0 0) triclinic box = (0 0 0) to (21.504338 6.1346725 4.1968105) with tilt (0 0 0) triclinic box = (0 0 0) to (21.504338 6.1346725 4.1968105) with tilt (0 0 0) triclinic box = (0 0 0) to (21.504338 6.1346725 4.1968105) 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) = 0.18366948 estimated absolute RMS force accuracy = 1.7107804e-05 estimated relative force accuracy = 1.1880712e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 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) = 32.43 | 32.43 | 32.43 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 0 -13.606636 -28195.183 -20214.967 -23675.609 -2.344506e-09 -1.0171154e-08 -2.9929637e-09 -13.606636 -28195.183 -20214.967 -23675.609 -2.344506e-09 -1.0171154e-08 -2.9929637e-09 62 0 -13.607453 -1471.1195 -355.16772 535.01231 -5.1284776e-09 -2.108133e-10 2.5159712e-10 -13.607453 -1471.1195 -355.16772 535.01231 -5.1284776e-09 -2.108133e-10 2.5159712e-10 Loop time of 0.671462 on 1 procs for 62 steps with 72 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.6066363989375 -13.6074531288709 -13.6074531288709 Force two-norm initial, final = 14.514228 0.55048984 Force max component initial, final = 9.7431947 0.50471453 Final line search alpha, max atom move = 1.5479047e-06 7.8125e-07 Iterations, force evaluations = 62 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62697 | 0.62697 | 0.62697 | 0.0 | 93.37 Bond | 7.1483e-05 | 7.1483e-05 | 7.1483e-05 | 0.0 | 0.01 Kspace | 0.0025938 | 0.0025938 | 0.0025938 | 0.0 | 0.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016474 | 0.016474 | 0.016474 | 0.0 | 2.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7538e-05 | 5.7538e-05 | 5.7538e-05 | 0.0 | 0.01 Other | | 0.02529 | | | 3.77 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 209332 ave 209332 max 209332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209332 Ave neighs/atom = 2907.3889 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) = 0.18371449 estimated absolute RMS force accuracy = 1.713522e-05 estimated relative force accuracy = 1.1899752e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 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) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 62 1.6377459 -13.607453 -1471.0793 -355.08894 535.04073 -2.2537835e-09 -5.2442105e-09 6.2640707e-10 -13.607453 -1471.0793 -355.08894 535.04073 -2.2537835e-09 -5.2442105e-09 6.2640707e-10 143 0.0020015932 -13.608781 -1088.2889 -302.12086 824.92092 0.00049871714 1.0800583e-08 4.2775853e-09 -13.608781 -1088.2889 -302.12086 824.92092 0.00049871714 1.0800583e-08 4.2775853e-09 Loop time of 0.749594 on 1 procs for 81 steps with 72 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.6074531037566 -13.6087809404016 -13.6087811249331 Force two-norm initial, final = 5.9863434 0.0098238236 Force max component initial, final = 1.6377459 0.0020015932 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 81 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72664 | 0.72664 | 0.72664 | 0.0 | 96.94 Bond | 7.0646e-05 | 7.0646e-05 | 7.0646e-05 | 0.0 | 0.01 Kspace | 0.002929 | 0.002929 | 0.002929 | 0.0 | 0.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018634 | 0.018634 | 0.018634 | 0.0 | 2.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00132 | | | 0.18 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211308 ave 211308 max 211308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211308 Ave neighs/atom = 2934.8333 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 0.064580215056249820615 variable xhi_orig string $(xhi) variable xhi_orig string 21.439757784943832775 variable ylo_orig string $(ylo) variable ylo_orig string 0.011243171365302591716 variable yhi_orig string $(yhi) variable yhi_orig string 6.1234293286346952456 variable zlo_orig string $(zlo) variable zlo_orig string 0.0073978203936832520604 variable zhi_orig string $(zhi) variable zhi_orig string 4.1894126796063169138 variable xy_orig string $(xy) variable xy_orig string 7.3419535407377256301e-15 variable xz_orig string $(xz) variable xz_orig string 4.8855868676533213752e-15 variable yz_orig string $(yz) variable yz_orig string -3.124973353246530394e-15 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 0.064257313980968566725 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064257313980968566725 21.332558996019113096 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064257313980968566725 21.332558996019113096 y final 0.011186955508476079113 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064257313980968566725 21.332558996019113096 y final 0.011186955508476079113 6.0928121819915217472 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064257313980968566725 21.332558996019113096 y final 0.011186955508476079113 6.0928121819915217472 z final 0.0073608312917148354185 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064257313980968566725 21.332558996019113096 y final 0.011186955508476079113 6.0928121819915217472 z final 0.0073608312917148354185 4.1684656162082855957 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064257313980968566725 21.332558996019113096 y final 0.011186955508476079113 6.0928121819915217472 z final 0.0073608312917148354185 4.1684656162082855957 xy final 7.3052437730340368126e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064257313980968566725 21.332558996019113096 y final 0.011186955508476079113 6.0928121819915217472 z final 0.0073608312917148354185 4.1684656162082855957 xy final 7.3052437730340368126e-15 xz final 4.8611589333150551154e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064257313980968566725 21.332558996019113096 y final 0.011186955508476079113 6.0928121819915217472 z final 0.0073608312917148354185 4.1684656162082855957 xy final 7.3052437730340368126e-15 xz final 4.8611589333150551154e-15 yz final -3.1093484864802976908e-15 remap Changing box ... triclinic box = (0.064257314 0.011243171 0.0073978204) to (21.332559 6.1234293 4.1894127) with tilt (7.3419535e-15 4.8855869e-15 -3.1249734e-15) triclinic box = (0.064257314 0.011186956 0.0073978204) to (21.332559 6.0928122 4.1894127) with tilt (7.3419535e-15 4.8855869e-15 -3.1249734e-15) triclinic box = (0.064257314 0.011186956 0.0073608313) to (21.332559 6.0928122 4.1684656) with tilt (7.3419535e-15 4.8855869e-15 -3.1249734e-15) triclinic box = (0.064257314 0.011186956 0.0073608313) to (21.332559 6.0928122 4.1684656) with tilt (7.3052438e-15 4.8855869e-15 -3.1249734e-15) triclinic box = (0.064257314 0.011186956 0.0073608313) to (21.332559 6.0928122 4.1684656) with tilt (7.3052438e-15 4.8611589e-15 -3.1249734e-15) triclinic box = (0.064257314 0.011186956 0.0073608313) to (21.332559 6.0928122 4.1684656) with tilt (7.3052438e-15 4.8611589e-15 -3.1093485e-15) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376564 estimated absolute RMS force accuracy = 1.716709e-05 estimated relative force accuracy = 1.1921884e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.045830476 -13.607796 27450.052 25349.337 31637.242 0.0011240697 -1.2467016e-08 -1.0726822e-09 -13.607796 27450.052 25349.337 31637.242 0.0011240697 -1.2467016e-08 -1.0726822e-09 Loop time of 1.092e-06 on 1 procs for 0 steps with 72 atoms 274.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.092e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214252 ave 214252 max 214252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214252 Ave neighs/atom = 2975.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 28145.54387585565928 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 0.06427345903473263844 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.06427345903473263844 21.33791893546534979 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.06427345903473263844 21.33791893546534979 y final 0.011189766301317403616 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.06427345903473263844 21.33791893546534979 y final 0.011189766301317403616 6.0943430393236805998 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.06427345903473263844 21.33791893546534979 y final 0.011189766301317403616 6.0943430393236805998 z final 0.0073626807468132561205 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.06427345903473263844 21.33791893546534979 y final 0.011189766301317403616 6.0943430393236805998 z final 0.0073626807468132561205 4.1695129693781867175 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.06427345903473263844 21.33791893546534979 y final 0.011189766301317403616 6.0943430393236805998 z final 0.0073626807468132561205 4.1695129693781867175 xy final 7.3070792614192204646e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.06427345903473263844 21.33791893546534979 y final 0.011189766301317403616 6.0943430393236805998 z final 0.0073626807468132561205 4.1695129693781867175 xy final 7.3070792614192204646e-15 xz final 4.862380330031967679e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.06427345903473263844 21.33791893546534979 y final 0.011189766301317403616 6.0943430393236805998 z final 0.0073626807468132561205 4.1695129693781867175 xy final 7.3070792614192204646e-15 xz final 4.862380330031967679e-15 yz final -3.1101297298186092865e-15 remap Changing box ... triclinic box = (0.064273459 0.011186956 0.0073608313) to (21.337919 6.0928122 4.1684656) with tilt (7.3052438e-15 4.8611589e-15 -3.1093485e-15) triclinic box = (0.064273459 0.011189766 0.0073608313) to (21.337919 6.094343 4.1684656) with tilt (7.3052438e-15 4.8611589e-15 -3.1093485e-15) triclinic box = (0.064273459 0.011189766 0.0073626807) to (21.337919 6.094343 4.169513) with tilt (7.3052438e-15 4.8611589e-15 -3.1093485e-15) triclinic box = (0.064273459 0.011189766 0.0073626807) to (21.337919 6.094343 4.169513) with tilt (7.3070793e-15 4.8611589e-15 -3.1093485e-15) triclinic box = (0.064273459 0.011189766 0.0073626807) to (21.337919 6.094343 4.169513) with tilt (7.3070793e-15 4.8623803e-15 -3.1093485e-15) triclinic box = (0.064273459 0.011189766 0.0073626807) to (21.337919 6.094343 4.169513) with tilt (7.3070793e-15 4.8623803e-15 -3.1101297e-15) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376308 estimated absolute RMS force accuracy = 1.7165441e-05 estimated relative force accuracy = 1.1920739e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.043470589 -13.607904 25980.433 24027.777 30048.171 -0.021573209 -1.0425951e-08 -3.469346e-09 -13.607904 25980.433 24027.777 30048.171 -0.021573209 -1.0425951e-08 -3.469346e-09 Loop time of 1.152e-06 on 1 procs for 0 steps with 72 atoms 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.152e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214252 ave 214252 max 214252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214252 Ave neighs/atom = 2975.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 26685.460174974959955 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 0.064289604088496696277 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064289604088496696277 21.343278874911586485 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064289604088496696277 21.343278874911586485 y final 0.011192577094158729853 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064289604088496696277 21.343278874911586485 y final 0.011192577094158729853 6.0958738966558394523 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064289604088496696277 21.343278874911586485 y final 0.011192577094158729853 6.0958738966558394523 z final 0.0073645302019116776898 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064289604088496696277 21.343278874911586485 y final 0.011192577094158729853 6.0958738966558394523 z final 0.0073645302019116776898 4.1705603225480887275 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064289604088496696277 21.343278874911586485 y final 0.011192577094158729853 6.0958738966558394523 z final 0.0073645302019116776898 4.1705603225480887275 xy final 7.3089147498044056943e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064289604088496696277 21.343278874911586485 y final 0.011192577094158729853 6.0958738966558394523 z final 0.0073645302019116776898 4.1705603225480887275 xy final 7.3089147498044056943e-15 xz final 4.8636017267488818203e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064289604088496696277 21.343278874911586485 y final 0.011192577094158729853 6.0958738966558394523 z final 0.0073645302019116776898 4.1705603225480887275 xy final 7.3089147498044056943e-15 xz final 4.8636017267488818203e-15 yz final -3.1109109731569212766e-15 remap Changing box ... triclinic box = (0.064289604 0.011189766 0.0073626807) to (21.343279 6.094343 4.169513) with tilt (7.3070793e-15 4.8623803e-15 -3.1101297e-15) triclinic box = (0.064289604 0.011192577 0.0073626807) to (21.343279 6.0958739 4.169513) with tilt (7.3070793e-15 4.8623803e-15 -3.1101297e-15) triclinic box = (0.064289604 0.011192577 0.0073645302) to (21.343279 6.0958739 4.1705603) with tilt (7.3070793e-15 4.8623803e-15 -3.1101297e-15) triclinic box = (0.064289604 0.011192577 0.0073645302) to (21.343279 6.0958739 4.1705603) with tilt (7.3089147e-15 4.8623803e-15 -3.1101297e-15) triclinic box = (0.064289604 0.011192577 0.0073645302) to (21.343279 6.0958739 4.1705603) with tilt (7.3089147e-15 4.8636017e-15 -3.1101297e-15) triclinic box = (0.064289604 0.011192577 0.0073645302) to (21.343279 6.0958739 4.1705603) with tilt (7.3089147e-15 4.8636017e-15 -3.110911e-15) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376051 estimated absolute RMS force accuracy = 1.7163797e-05 estimated relative force accuracy = 1.1919597e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.041097704 -13.607991 24516.854 22712.389 28469.247 -0.0079822834 -5.4230512e-09 -1.9033937e-10 -13.607991 24516.854 22712.389 28469.247 -0.0079822834 -5.4230512e-09 -1.9033937e-10 Loop time of 1.182e-06 on 1 procs for 0 steps with 72 atoms 169.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.182e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214148 ave 214148 max 214148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214148 Ave neighs/atom = 2974.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 25232.829954014203395 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 0.064305749142260754114 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064305749142260754114 21.348638814357823179 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064305749142260754114 21.348638814357823179 y final 0.01119538788700005609 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064305749142260754114 21.348638814357823179 y final 0.01119538788700005609 6.0974047539879983049 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064305749142260754114 21.348638814357823179 y final 0.01119538788700005609 6.0974047539879983049 z final 0.0073663796570100983918 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064305749142260754114 21.348638814357823179 y final 0.01119538788700005609 6.0974047539879983049 z final 0.0073663796570100983918 4.1716076757179898493 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064305749142260754114 21.348638814357823179 y final 0.01119538788700005609 6.0974047539879983049 z final 0.0073663796570100983918 4.1716076757179898493 xy final 7.3107502381895909241e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064305749142260754114 21.348638814357823179 y final 0.01119538788700005609 6.0974047539879983049 z final 0.0073663796570100983918 4.1716076757179898493 xy final 7.3107502381895909241e-15 xz final 4.8648231234657951727e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064305749142260754114 21.348638814357823179 y final 0.01119538788700005609 6.0974047539879983049 z final 0.0073663796570100983918 4.1716076757179898493 xy final 7.3107502381895909241e-15 xz final 4.8648231234657951727e-15 yz final -3.1116922164952328724e-15 remap Changing box ... triclinic box = (0.064305749 0.011192577 0.0073645302) to (21.348639 6.0958739 4.1705603) with tilt (7.3089147e-15 4.8636017e-15 -3.110911e-15) triclinic box = (0.064305749 0.011195388 0.0073645302) to (21.348639 6.0974048 4.1705603) with tilt (7.3089147e-15 4.8636017e-15 -3.110911e-15) triclinic box = (0.064305749 0.011195388 0.0073663797) to (21.348639 6.0974048 4.1716077) with tilt (7.3089147e-15 4.8636017e-15 -3.110911e-15) triclinic box = (0.064305749 0.011195388 0.0073663797) to (21.348639 6.0974048 4.1716077) with tilt (7.3107502e-15 4.8636017e-15 -3.110911e-15) triclinic box = (0.064305749 0.011195388 0.0073663797) to (21.348639 6.0974048 4.1716077) with tilt (7.3107502e-15 4.8648231e-15 -3.110911e-15) triclinic box = (0.064305749 0.011195388 0.0073663797) to (21.348639 6.0974048 4.1716077) with tilt (7.3107502e-15 4.8648231e-15 -3.1116922e-15) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375795 estimated absolute RMS force accuracy = 1.7162159e-05 estimated relative force accuracy = 1.191846e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.038731948 -13.60807 23056.878 21400.641 26893.666 0.00068806817 -7.3566764e-09 5.5714792e-10 -13.60807 23056.878 21400.641 26893.666 0.00068806817 -7.3566764e-09 5.5714792e-10 Loop time of 8.92e-07 on 1 procs for 0 steps with 72 atoms 224.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213860 ave 213860 max 213860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213860 Ave neighs/atom = 2970.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 23783.728580144714215 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 0.064321894196024825829 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064321894196024825829 21.353998753804056321 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064321894196024825829 21.353998753804056321 y final 0.011198198679841380593 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064321894196024825829 21.353998753804056321 y final 0.011198198679841380593 6.0989356113201562692 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064321894196024825829 21.353998753804056321 y final 0.011198198679841380593 6.0989356113201562692 z final 0.0073682291121085190938 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064321894196024825829 21.353998753804056321 y final 0.011198198679841380593 6.0989356113201562692 z final 0.0073682291121085190938 4.1726550288878918593 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064321894196024825829 21.353998753804056321 y final 0.011198198679841380593 6.0989356113201562692 z final 0.0073682291121085190938 4.1726550288878918593 xy final 7.3125857265747745761e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064321894196024825829 21.353998753804056321 y final 0.011198198679841380593 6.0989356113201562692 z final 0.0073682291121085190938 4.1726550288878918593 xy final 7.3125857265747745761e-15 xz final 4.8660445201827077363e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064321894196024825829 21.353998753804056321 y final 0.011198198679841380593 6.0989356113201562692 z final 0.0073682291121085190938 4.1726550288878918593 xy final 7.3125857265747745761e-15 xz final 4.8660445201827077363e-15 yz final -3.1124734598335440736e-15 remap Changing box ... triclinic box = (0.064321894 0.011195388 0.0073663797) to (21.353999 6.0974048 4.1716077) with tilt (7.3107502e-15 4.8648231e-15 -3.1116922e-15) triclinic box = (0.064321894 0.011198199 0.0073663797) to (21.353999 6.0989356 4.1716077) with tilt (7.3107502e-15 4.8648231e-15 -3.1116922e-15) triclinic box = (0.064321894 0.011198199 0.0073682291) to (21.353999 6.0989356 4.172655) with tilt (7.3107502e-15 4.8648231e-15 -3.1116922e-15) triclinic box = (0.064321894 0.011198199 0.0073682291) to (21.353999 6.0989356 4.172655) with tilt (7.3125857e-15 4.8648231e-15 -3.1116922e-15) triclinic box = (0.064321894 0.011198199 0.0073682291) to (21.353999 6.0989356 4.172655) with tilt (7.3125857e-15 4.8660445e-15 -3.1116922e-15) triclinic box = (0.064321894 0.011198199 0.0073682291) to (21.353999 6.0989356 4.172655) with tilt (7.3125857e-15 4.8660445e-15 -3.1124735e-15) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375539 estimated absolute RMS force accuracy = 1.7160526e-05 estimated relative force accuracy = 1.1917326e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.036382157 -13.608157 21600.747 20091.463 25327.269 -0.0075998756 -1.3155752e-08 1.5800525e-10 -13.608157 21600.747 20091.463 25327.269 -0.0075998756 -1.3155752e-08 1.5800525e-10 Loop time of 1.222e-06 on 1 procs for 0 steps with 72 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.222e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213748 ave 213748 max 213748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213748 Ave neighs/atom = 2968.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 22339.826563637052459 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 0.064338039249788883667 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064338039249788883667 21.359358693250293015 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064338039249788883667 21.359358693250293015 y final 0.01120100947268270683 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064338039249788883667 21.359358693250293015 y final 0.01120100947268270683 6.1004664686523151218 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064338039249788883667 21.359358693250293015 y final 0.01120100947268270683 6.1004664686523151218 z final 0.0073700785672069397958 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064338039249788883667 21.359358693250293015 y final 0.01120100947268270683 6.1004664686523151218 z final 0.0073700785672069397958 4.1737023820577929811 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064338039249788883667 21.359358693250293015 y final 0.01120100947268270683 6.1004664686523151218 z final 0.0073700785672069397958 4.1737023820577929811 xy final 7.3144212149599582281e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064338039249788883667 21.359358693250293015 y final 0.01120100947268270683 6.1004664686523151218 z final 0.0073700785672069397958 4.1737023820577929811 xy final 7.3144212149599582281e-15 xz final 4.8672659168996210887e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064338039249788883667 21.359358693250293015 y final 0.01120100947268270683 6.1004664686523151218 z final 0.0073700785672069397958 4.1737023820577929811 xy final 7.3144212149599582281e-15 xz final 4.8672659168996210887e-15 yz final -3.1132547031718556694e-15 remap Changing box ... triclinic box = (0.064338039 0.011198199 0.0073682291) to (21.359359 6.0989356 4.172655) with tilt (7.3125857e-15 4.8660445e-15 -3.1124735e-15) triclinic box = (0.064338039 0.011201009 0.0073682291) to (21.359359 6.1004665 4.172655) with tilt (7.3125857e-15 4.8660445e-15 -3.1124735e-15) triclinic box = (0.064338039 0.011201009 0.0073700786) to (21.359359 6.1004665 4.1737024) with tilt (7.3125857e-15 4.8660445e-15 -3.1124735e-15) triclinic box = (0.064338039 0.011201009 0.0073700786) to (21.359359 6.1004665 4.1737024) with tilt (7.3144212e-15 4.8660445e-15 -3.1124735e-15) triclinic box = (0.064338039 0.011201009 0.0073700786) to (21.359359 6.1004665 4.1737024) with tilt (7.3144212e-15 4.8672659e-15 -3.1124735e-15) triclinic box = (0.064338039 0.011201009 0.0073700786) to (21.359359 6.1004665 4.1737024) with tilt (7.3144212e-15 4.8672659e-15 -3.1132547e-15) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375283 estimated absolute RMS force accuracy = 1.7158899e-05 estimated relative force accuracy = 1.1916196e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.034040828 -13.608232 20150.094 18787.213 23760.134 -0.011617321 5.0011359e-09 -1.761638e-10 -13.608232 20150.094 18787.213 23760.134 -0.011617321 5.0011359e-09 -1.761638e-10 Loop time of 1.132e-06 on 1 procs for 0 steps with 72 atoms 176.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.132e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213668 ave 213668 max 213668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213668 Ave neighs/atom = 2967.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 20899.146657524521288 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 0.064354184303552955382 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064354184303552955382 21.36471863269652971 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064354184303552955382 21.36471863269652971 y final 0.011203820265524033067 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064354184303552955382 21.36471863269652971 y final 0.011203820265524033067 6.1019973259844739744 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064354184303552955382 21.36471863269652971 y final 0.011203820265524033067 6.1019973259844739744 z final 0.0073719280223053613652 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064354184303552955382 21.36471863269652971 y final 0.011203820265524033067 6.1019973259844739744 z final 0.0073719280223053613652 4.1747497352276949911 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064354184303552955382 21.36471863269652971 y final 0.011203820265524033067 6.1019973259844739744 z final 0.0073719280223053613652 4.1747497352276949911 xy final 7.3162567033451434578e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064354184303552955382 21.36471863269652971 y final 0.011203820265524033067 6.1019973259844739744 z final 0.0073719280223053613652 4.1747497352276949911 xy final 7.3162567033451434578e-15 xz final 4.86848731361653523e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064354184303552955382 21.36471863269652971 y final 0.011203820265524033067 6.1019973259844739744 z final 0.0073719280223053613652 4.1747497352276949911 xy final 7.3162567033451434578e-15 xz final 4.86848731361653523e-15 yz final -3.1140359465101676595e-15 remap Changing box ... triclinic box = (0.064354184 0.011201009 0.0073700786) to (21.364719 6.1004665 4.1737024) with tilt (7.3144212e-15 4.8672659e-15 -3.1132547e-15) triclinic box = (0.064354184 0.01120382 0.0073700786) to (21.364719 6.1019973 4.1737024) with tilt (7.3144212e-15 4.8672659e-15 -3.1132547e-15) triclinic box = (0.064354184 0.01120382 0.007371928) to (21.364719 6.1019973 4.1747497) with tilt (7.3144212e-15 4.8672659e-15 -3.1132547e-15) triclinic box = (0.064354184 0.01120382 0.007371928) to (21.364719 6.1019973 4.1747497) with tilt (7.3162567e-15 4.8672659e-15 -3.1132547e-15) triclinic box = (0.064354184 0.01120382 0.007371928) to (21.364719 6.1019973 4.1747497) with tilt (7.3162567e-15 4.8684873e-15 -3.1132547e-15) triclinic box = (0.064354184 0.01120382 0.007371928) to (21.364719 6.1019973 4.1747497) with tilt (7.3162567e-15 4.8684873e-15 -3.1140359e-15) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375027 estimated absolute RMS force accuracy = 1.7157278e-05 estimated relative force accuracy = 1.191507e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.031688702 -13.608305 18702.491 17486.694 22195.638 -0.00091355321 -1.1077616e-09 -8.8187169e-10 -13.608305 18702.491 17486.694 22195.638 -0.00091355321 -1.1077616e-09 -8.8187169e-10 Loop time of 1.051e-06 on 1 procs for 0 steps with 72 atoms 190.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.051e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213404 ave 213404 max 213404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213404 Ave neighs/atom = 2963.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 19461.60785401821704 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 0.064370329357317013219 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064370329357317013219 21.370078572142766404 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064370329357317013219 21.370078572142766404 y final 0.011206631058365359305 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064370329357317013219 21.370078572142766404 y final 0.011206631058365359305 6.1035281833166328269 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064370329357317013219 21.370078572142766404 y final 0.011206631058365359305 6.1035281833166328269 z final 0.0073737774774037820671 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064370329357317013219 21.370078572142766404 y final 0.011206631058365359305 6.1035281833166328269 z final 0.0073737774774037820671 4.1757970883975961129 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064370329357317013219 21.370078572142766404 y final 0.011206631058365359305 6.1035281833166328269 z final 0.0073737774774037820671 4.1757970883975961129 xy final 7.3180921917303286876e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064370329357317013219 21.370078572142766404 y final 0.011206631058365359305 6.1035281833166328269 z final 0.0073737774774037820671 4.1757970883975961129 xy final 7.3180921917303286876e-15 xz final 4.8697087103334485824e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064370329357317013219 21.370078572142766404 y final 0.011206631058365359305 6.1035281833166328269 z final 0.0073737774774037820671 4.1757970883975961129 xy final 7.3180921917303286876e-15 xz final 4.8697087103334485824e-15 yz final -3.1148171898484792552e-15 remap Changing box ... triclinic box = (0.064370329 0.01120382 0.007371928) to (21.370079 6.1019973 4.1747497) with tilt (7.3162567e-15 4.8684873e-15 -3.1140359e-15) triclinic box = (0.064370329 0.011206631 0.007371928) to (21.370079 6.1035282 4.1747497) with tilt (7.3162567e-15 4.8684873e-15 -3.1140359e-15) triclinic box = (0.064370329 0.011206631 0.0073737775) to (21.370079 6.1035282 4.1757971) with tilt (7.3162567e-15 4.8684873e-15 -3.1140359e-15) triclinic box = (0.064370329 0.011206631 0.0073737775) to (21.370079 6.1035282 4.1757971) with tilt (7.3180922e-15 4.8684873e-15 -3.1140359e-15) triclinic box = (0.064370329 0.011206631 0.0073737775) to (21.370079 6.1035282 4.1757971) with tilt (7.3180922e-15 4.8697087e-15 -3.1140359e-15) triclinic box = (0.064370329 0.011206631 0.0073737775) to (21.370079 6.1035282 4.1757971) with tilt (7.3180922e-15 4.8697087e-15 -3.1148172e-15) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18374771 estimated absolute RMS force accuracy = 1.7155663e-05 estimated relative force accuracy = 1.1913949e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.029345777 -13.608364 17260.624 16189.793 20638.154 0.017485826 -5.5302537e-09 -4.3766587e-10 -13.608364 17260.624 16189.793 20638.154 0.017485826 -5.5302537e-09 -4.3766587e-10 Loop time of 9.01e-07 on 1 procs for 0 steps with 72 atoms 222.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.01e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213020 ave 213020 max 213020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213020 Ave neighs/atom = 2958.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 18029.523892786346551 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 0.064386474411081071056 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064386474411081071056 21.375438511588999546 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064386474411081071056 21.375438511588999546 y final 0.011209441851206683807 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064386474411081071056 21.375438511588999546 y final 0.011209441851206683807 6.1050590406487907913 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064386474411081071056 21.375438511588999546 y final 0.011209441851206683807 6.1050590406487907913 z final 0.0073756269325022019018 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064386474411081071056 21.375438511588999546 y final 0.011209441851206683807 6.1050590406487907913 z final 0.0073756269325022019018 4.1768444415674981229 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064386474411081071056 21.375438511588999546 y final 0.011209441851206683807 6.1050590406487907913 z final 0.0073756269325022019018 4.1768444415674981229 xy final 7.3199276801155123396e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064386474411081071056 21.375438511588999546 y final 0.011209441851206683807 6.1050590406487907913 z final 0.0073756269325022019018 4.1768444415674981229 xy final 7.3199276801155123396e-15 xz final 4.870930107050361146e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064386474411081071056 21.375438511588999546 y final 0.011209441851206683807 6.1050590406487907913 z final 0.0073756269325022019018 4.1768444415674981229 xy final 7.3199276801155123396e-15 xz final 4.870930107050361146e-15 yz final -3.115598433186790851e-15 remap Changing box ... triclinic box = (0.064386474 0.011206631 0.0073737775) to (21.375439 6.1035282 4.1757971) with tilt (7.3180922e-15 4.8697087e-15 -3.1148172e-15) triclinic box = (0.064386474 0.011209442 0.0073737775) to (21.375439 6.105059 4.1757971) with tilt (7.3180922e-15 4.8697087e-15 -3.1148172e-15) triclinic box = (0.064386474 0.011209442 0.0073756269) to (21.375439 6.105059 4.1768444) with tilt (7.3180922e-15 4.8697087e-15 -3.1148172e-15) triclinic box = (0.064386474 0.011209442 0.0073756269) to (21.375439 6.105059 4.1768444) with tilt (7.3199277e-15 4.8697087e-15 -3.1148172e-15) triclinic box = (0.064386474 0.011209442 0.0073756269) to (21.375439 6.105059 4.1768444) with tilt (7.3199277e-15 4.8709301e-15 -3.1148172e-15) triclinic box = (0.064386474 0.011209442 0.0073756269) to (21.375439 6.105059 4.1768444) with tilt (7.3199277e-15 4.8709301e-15 -3.1155984e-15) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18374515 estimated absolute RMS force accuracy = 1.7154054e-05 estimated relative force accuracy = 1.1912831e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.027022558 -13.608429 15821.319 14896.483 19084.851 0.012499497 1.596664e-09 2.1482462e-10 -13.608429 15821.319 14896.483 19084.851 0.012499497 1.596664e-09 2.1482462e-10 Loop time of 8.82e-07 on 1 procs for 0 steps with 72 atoms 113.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 212892 ave 212892 max 212892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212892 Ave neighs/atom = 2956.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 16600.884467352840147 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 0.064402619464845128894 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064402619464845128894 21.380798451035236241 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064402619464845128894 21.380798451035236241 y final 0.011212252644048010045 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064402619464845128894 21.380798451035236241 y final 0.011212252644048010045 6.1065898979809496439 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064402619464845128894 21.380798451035236241 y final 0.011212252644048010045 6.1065898979809496439 z final 0.0073774763876006226038 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064402619464845128894 21.380798451035236241 y final 0.011212252644048010045 6.1065898979809496439 z final 0.0073774763876006226038 4.1778917947373992448 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064402619464845128894 21.380798451035236241 y final 0.011212252644048010045 6.1065898979809496439 z final 0.0073774763876006226038 4.1778917947373992448 xy final 7.3217631685006959916e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064402619464845128894 21.380798451035236241 y final 0.011212252644048010045 6.1065898979809496439 z final 0.0073774763876006226038 4.1778917947373992448 xy final 7.3217631685006959916e-15 xz final 4.8721515037672744984e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064402619464845128894 21.380798451035236241 y final 0.011212252644048010045 6.1065898979809496439 z final 0.0073774763876006226038 4.1778917947373992448 xy final 7.3217631685006959916e-15 xz final 4.8721515037672744984e-15 yz final -3.1163796765251024467e-15 remap Changing box ... triclinic box = (0.064402619 0.011209442 0.0073756269) to (21.380798 6.105059 4.1768444) with tilt (7.3199277e-15 4.8709301e-15 -3.1155984e-15) triclinic box = (0.064402619 0.011212253 0.0073756269) to (21.380798 6.1065899 4.1768444) with tilt (7.3199277e-15 4.8709301e-15 -3.1155984e-15) triclinic box = (0.064402619 0.011212253 0.0073774764) to (21.380798 6.1065899 4.1778918) with tilt (7.3199277e-15 4.8709301e-15 -3.1155984e-15) triclinic box = (0.064402619 0.011212253 0.0073774764) to (21.380798 6.1065899 4.1778918) with tilt (7.3217632e-15 4.8709301e-15 -3.1155984e-15) triclinic box = (0.064402619 0.011212253 0.0073774764) to (21.380798 6.1065899 4.1778918) with tilt (7.3217632e-15 4.8721515e-15 -3.1155984e-15) triclinic box = (0.064402619 0.011212253 0.0073774764) to (21.380798 6.1065899 4.1778918) with tilt (7.3217632e-15 4.8721515e-15 -3.1163797e-15) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18374259 estimated absolute RMS force accuracy = 1.715245e-05 estimated relative force accuracy = 1.1911717e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.02469597 -13.608487 14389.102 13609.232 17536.968 -0.01630749 -5.1859792e-09 -6.0489877e-10 -13.608487 14389.102 13609.232 17536.968 -0.01630749 -5.1859792e-09 -6.0489877e-10 Loop time of 8.02e-07 on 1 procs for 0 steps with 72 atoms 124.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 212684 ave 212684 max 212684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212684 Ave neighs/atom = 2953.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15178.434218154648988 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 0.064418764518609200609 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064418764518609200609 21.386158390481472935 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064418764518609200609 21.386158390481472935 y final 0.011215063436889336282 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064418764518609200609 21.386158390481472935 y final 0.011215063436889336282 6.1081207553131084964 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064418764518609200609 21.386158390481472935 y final 0.011215063436889336282 6.1081207553131084964 z final 0.0073793258426990441731 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064418764518609200609 21.386158390481472935 y final 0.011215063436889336282 6.1081207553131084964 z final 0.0073793258426990441731 4.1789391479073012547 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064418764518609200609 21.386158390481472935 y final 0.011215063436889336282 6.1081207553131084964 z final 0.0073793258426990441731 4.1789391479073012547 xy final 7.3235986568858812213e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064418764518609200609 21.386158390481472935 y final 0.011215063436889336282 6.1081207553131084964 z final 0.0073793258426990441731 4.1789391479073012547 xy final 7.3235986568858812213e-15 xz final 4.8733729004841886397e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064418764518609200609 21.386158390481472935 y final 0.011215063436889336282 6.1081207553131084964 z final 0.0073793258426990441731 4.1789391479073012547 xy final 7.3235986568858812213e-15 xz final 4.8733729004841886397e-15 yz final -3.1171609198634140424e-15 remap Changing box ... triclinic box = (0.064418765 0.011212253 0.0073774764) to (21.386158 6.1065899 4.1778918) with tilt (7.3217632e-15 4.8721515e-15 -3.1163797e-15) triclinic box = (0.064418765 0.011215063 0.0073774764) to (21.386158 6.1081208 4.1778918) with tilt (7.3217632e-15 4.8721515e-15 -3.1163797e-15) triclinic box = (0.064418765 0.011215063 0.0073793258) to (21.386158 6.1081208 4.1789391) with tilt (7.3217632e-15 4.8721515e-15 -3.1163797e-15) triclinic box = (0.064418765 0.011215063 0.0073793258) to (21.386158 6.1081208 4.1789391) with tilt (7.3235987e-15 4.8721515e-15 -3.1163797e-15) triclinic box = (0.064418765 0.011215063 0.0073793258) to (21.386158 6.1081208 4.1789391) with tilt (7.3235987e-15 4.8733729e-15 -3.1163797e-15) triclinic box = (0.064418765 0.011215063 0.0073793258) to (21.386158 6.1081208 4.1789391) with tilt (7.3235987e-15 4.8733729e-15 -3.1171609e-15) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18374003 estimated absolute RMS force accuracy = 1.7150853e-05 estimated relative force accuracy = 1.1910608e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.022364953 -13.608537 12959.94 12324.669 15993.629 -0.021557146 -2.3344155e-09 7.4769999e-10 -13.608537 12959.94 12324.669 15993.629 -0.021557146 -2.3344155e-09 7.4769999e-10 Loop time of 1.102e-06 on 1 procs for 0 steps with 72 atoms 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.102e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 212572 ave 212572 max 212572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212572 Ave neighs/atom = 2952.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13759.412815749925358 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 0.064434909572373258446 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064434909572373258446 21.39151832992770963 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064434909572373258446 21.39151832992770963 y final 0.011217874229730660784 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064434909572373258446 21.39151832992770963 y final 0.011217874229730660784 6.109651612645267349 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064434909572373258446 21.39151832992770963 y final 0.011217874229730660784 6.109651612645267349 z final 0.0073811752977974648751 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064434909572373258446 21.39151832992770963 y final 0.011217874229730660784 6.109651612645267349 z final 0.0073811752977974648751 4.1799865010772023766 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064434909572373258446 21.39151832992770963 y final 0.011217874229730660784 6.109651612645267349 z final 0.0073811752977974648751 4.1799865010772023766 xy final 7.3254341452710664511e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064434909572373258446 21.39151832992770963 y final 0.011217874229730660784 6.109651612645267349 z final 0.0073811752977974648751 4.1799865010772023766 xy final 7.3254341452710664511e-15 xz final 4.8745942972011012033e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064434909572373258446 21.39151832992770963 y final 0.011217874229730660784 6.109651612645267349 z final 0.0073811752977974648751 4.1799865010772023766 xy final 7.3254341452710664511e-15 xz final 4.8745942972011012033e-15 yz final -3.1179421632017256381e-15 remap Changing box ... triclinic box = (0.06443491 0.011215063 0.0073793258) to (21.391518 6.1081208 4.1789391) with tilt (7.3235987e-15 4.8733729e-15 -3.1171609e-15) triclinic box = (0.06443491 0.011217874 0.0073793258) to (21.391518 6.1096516 4.1789391) with tilt (7.3235987e-15 4.8733729e-15 -3.1171609e-15) triclinic box = (0.06443491 0.011217874 0.0073811753) to (21.391518 6.1096516 4.1799865) with tilt (7.3235987e-15 4.8733729e-15 -3.1171609e-15) triclinic box = (0.06443491 0.011217874 0.0073811753) to (21.391518 6.1096516 4.1799865) with tilt (7.3254341e-15 4.8733729e-15 -3.1171609e-15) triclinic box = (0.06443491 0.011217874 0.0073811753) to (21.391518 6.1096516 4.1799865) with tilt (7.3254341e-15 4.8745943e-15 -3.1171609e-15) triclinic box = (0.06443491 0.011217874 0.0073811753) to (21.391518 6.1096516 4.1799865) with tilt (7.3254341e-15 4.8745943e-15 -3.1179422e-15) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18373748 estimated absolute RMS force accuracy = 1.7149261e-05 estimated relative force accuracy = 1.1909503e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.020045612 -13.608583 11534.659 11042.96 14455.07 -0.005210281 8.291618e-09 3.5601124e-09 -13.608583 11534.659 11042.96 14455.07 -0.005210281 8.291618e-09 3.5601124e-09 Loop time of 8.11e-07 on 1 procs for 0 steps with 72 atoms 246.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 212332 ave 212332 max 212332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212332 Ave neighs/atom = 2949.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 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 12344.230050256763207 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 0.064451054626137316284 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064451054626137316284 21.396878269373946324 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064451054626137316284 21.396878269373946324 y final 0.011220685022571987022 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064451054626137316284 21.396878269373946324 y final 0.011220685022571987022 6.1111824699774262015 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064451054626137316284 21.396878269373946324 y final 0.011220685022571987022 6.1111824699774262015 z final 0.0073830247528958855771 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064451054626137316284 21.396878269373946324 y final 0.011220685022571987022 6.1111824699774262015 z final 0.0073830247528958855771 4.1810338542471043866 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064451054626137316284 21.396878269373946324 y final 0.011220685022571987022 6.1111824699774262015 z final 0.0073830247528958855771 4.1810338542471043866 xy final 7.3272696336562501031e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064451054626137316284 21.396878269373946324 y final 0.011220685022571987022 6.1111824699774262015 z final 0.0073830247528958855771 4.1810338542471043866 xy final 7.3272696336562501031e-15 xz final 4.8758156939180145557e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064451054626137316284 21.396878269373946324 y final 0.011220685022571987022 6.1111824699774262015 z final 0.0073830247528958855771 4.1810338542471043866 xy final 7.3272696336562501031e-15 xz final 4.8758156939180145557e-15 yz final -3.1187234065400372338e-15 remap Changing box ... triclinic box = (0.064451055 0.011217874 0.0073811753) to (21.396878 6.1096516 4.1799865) with tilt (7.3254341e-15 4.8745943e-15 -3.1179422e-15) triclinic box = (0.064451055 0.011220685 0.0073811753) to (21.396878 6.1111825 4.1799865) with tilt (7.3254341e-15 4.8745943e-15 -3.1179422e-15) triclinic box = (0.064451055 0.011220685 0.0073830248) to (21.396878 6.1111825 4.1810339) with tilt (7.3254341e-15 4.8745943e-15 -3.1179422e-15) triclinic box = (0.064451055 0.011220685 0.0073830248) to (21.396878 6.1111825 4.1810339) with tilt (7.3272696e-15 4.8745943e-15 -3.1179422e-15) triclinic box = (0.064451055 0.011220685 0.0073830248) to (21.396878 6.1111825 4.1810339) with tilt (7.3272696e-15 4.8758157e-15 -3.1179422e-15) triclinic box = (0.064451055 0.011220685 0.0073830248) to (21.396878 6.1111825 4.1810339) with tilt (7.3272696e-15 4.8758157e-15 -3.1187234e-15) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18373492 estimated absolute RMS force accuracy = 1.7147676e-05 estimated relative force accuracy = 1.1908402e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.017744529 -13.608624 10115.526 9768.2143 12921.121 0.012210457 -1.0931041e-08 -3.5246988e-10 -13.608624 10115.526 9768.2143 12921.121 0.012210457 -1.0931041e-08 -3.5246988e-10 Loop time of 8.72e-07 on 1 procs for 0 steps with 72 atoms 114.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.72e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 212268 ave 212268 max 212268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212268 Ave neighs/atom = 2948.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10934.953604553318655 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 0.064467199679901387999 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064467199679901387999 21.402238208820179466 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064467199679901387999 21.402238208820179466 y final 0.011223495815413311524 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064467199679901387999 21.402238208820179466 y final 0.011223495815413311524 6.1127133273095841659 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064467199679901387999 21.402238208820179466 y final 0.011223495815413311524 6.1127133273095841659 z final 0.0073848742079943062791 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064467199679901387999 21.402238208820179466 y final 0.011223495815413311524 6.1127133273095841659 z final 0.0073848742079943062791 4.1820812074170055084 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064467199679901387999 21.402238208820179466 y final 0.011223495815413311524 6.1127133273095841659 z final 0.0073848742079943062791 4.1820812074170055084 xy final 7.3291051220414337551e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064467199679901387999 21.402238208820179466 y final 0.011223495815413311524 6.1127133273095841659 z final 0.0073848742079943062791 4.1820812074170055084 xy final 7.3291051220414337551e-15 xz final 4.8770370906349279082e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064467199679901387999 21.402238208820179466 y final 0.011223495815413311524 6.1127133273095841659 z final 0.0073848742079943062791 4.1820812074170055084 xy final 7.3291051220414337551e-15 xz final 4.8770370906349279082e-15 yz final -3.1195046498783488296e-15 remap Changing box ... triclinic box = (0.0644672 0.011220685 0.0073830248) to (21.402238 6.1111825 4.1810339) with tilt (7.3272696e-15 4.8758157e-15 -3.1187234e-15) triclinic box = (0.0644672 0.011223496 0.0073830248) to (21.402238 6.1127133 4.1810339) with tilt (7.3272696e-15 4.8758157e-15 -3.1187234e-15) triclinic box = (0.0644672 0.011223496 0.0073848742) to (21.402238 6.1127133 4.1820812) with tilt (7.3272696e-15 4.8758157e-15 -3.1187234e-15) triclinic box = (0.0644672 0.011223496 0.0073848742) to (21.402238 6.1127133 4.1820812) with tilt (7.3291051e-15 4.8758157e-15 -3.1187234e-15) triclinic box = (0.0644672 0.011223496 0.0073848742) to (21.402238 6.1127133 4.1820812) with tilt (7.3291051e-15 4.8770371e-15 -3.1187234e-15) triclinic box = (0.0644672 0.011223496 0.0073848742) to (21.402238 6.1127133 4.1820812) with tilt (7.3291051e-15 4.8770371e-15 -3.1195046e-15) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18373236 estimated absolute RMS force accuracy = 1.7146097e-05 estimated relative force accuracy = 1.1907305e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.015430664 -13.608662 8698.6535 8496.4716 11391.149 -0.016093831 -3.8045235e-09 1.6543452e-09 -13.608662 8698.6535 8496.4716 11391.149 -0.016093831 -3.8045235e-09 1.6543452e-09 Loop time of 8.92e-07 on 1 procs for 0 steps with 72 atoms 224.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 212116 ave 212116 max 212116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212116 Ave neighs/atom = 2946.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 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 9528.758060010322879 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 0.064483344733665445836 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064483344733665445836 21.407598148266419713 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064483344733665445836 21.407598148266419713 y final 0.011226306608254637762 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064483344733665445836 21.407598148266419713 y final 0.011226306608254637762 6.1142441846417439066 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064483344733665445836 21.407598148266419713 y final 0.011226306608254637762 6.1142441846417439066 z final 0.0073867236630927278485 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064483344733665445836 21.407598148266419713 y final 0.011226306608254637762 6.1142441846417439066 z final 0.0073867236630927278485 4.1831285605869075184 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064483344733665445836 21.407598148266419713 y final 0.011226306608254637762 6.1142441846417439066 z final 0.0073867236630927278485 4.1831285605869075184 xy final 7.3309406104266189848e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064483344733665445836 21.407598148266419713 y final 0.011226306608254637762 6.1142441846417439066 z final 0.0073867236630927278485 4.1831285605869075184 xy final 7.3309406104266189848e-15 xz final 4.8782584873518420494e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064483344733665445836 21.407598148266419713 y final 0.011226306608254637762 6.1142441846417439066 z final 0.0073867236630927278485 4.1831285605869075184 xy final 7.3309406104266189848e-15 xz final 4.8782584873518420494e-15 yz final -3.1202858932166608197e-15 remap Changing box ... triclinic box = (0.064483345 0.011223496 0.0073848742) to (21.407598 6.1127133 4.1820812) with tilt (7.3291051e-15 4.8770371e-15 -3.1195046e-15) triclinic box = (0.064483345 0.011226307 0.0073848742) to (21.407598 6.1142442 4.1820812) with tilt (7.3291051e-15 4.8770371e-15 -3.1195046e-15) triclinic box = (0.064483345 0.011226307 0.0073867237) to (21.407598 6.1142442 4.1831286) with tilt (7.3291051e-15 4.8770371e-15 -3.1195046e-15) triclinic box = (0.064483345 0.011226307 0.0073867237) to (21.407598 6.1142442 4.1831286) with tilt (7.3309406e-15 4.8770371e-15 -3.1195046e-15) triclinic box = (0.064483345 0.011226307 0.0073867237) to (21.407598 6.1142442 4.1831286) with tilt (7.3309406e-15 4.8782585e-15 -3.1195046e-15) triclinic box = (0.064483345 0.011226307 0.0073867237) to (21.407598 6.1142442 4.1831286) with tilt (7.3309406e-15 4.8782585e-15 -3.1202859e-15) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18372981 estimated absolute RMS force accuracy = 1.7144524e-05 estimated relative force accuracy = 1.1906213e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.013117598 -13.608696 7287.3177 7226.6716 9867.5404 0.0052834851 6.7388065e-10 4.9240847e-10 -13.608696 7287.3177 7226.6716 9867.5404 0.0052834851 6.7388065e-10 4.9240847e-10 Loop time of 1.162e-06 on 1 procs for 0 steps with 72 atoms 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.162e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211980 ave 211980 max 211980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211980 Ave neighs/atom = 2944.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8127.1766035965129049 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 0.064499489787429503673 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064499489787429503673 21.412958087712652855 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064499489787429503673 21.412958087712652855 y final 0.011229117401095963999 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064499489787429503673 21.412958087712652855 y final 0.011229117401095963999 6.115775041973901871 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064499489787429503673 21.412958087712652855 y final 0.011229117401095963999 6.115775041973901871 z final 0.0073885731181911485504 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064499489787429503673 21.412958087712652855 y final 0.011229117401095963999 6.115775041973901871 z final 0.0073885731181911485504 4.1841759137568095284 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064499489787429503673 21.412958087712652855 y final 0.011229117401095963999 6.115775041973901871 z final 0.0073885731181911485504 4.1841759137568095284 xy final 7.3327760988118042146e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064499489787429503673 21.412958087712652855 y final 0.011229117401095963999 6.115775041973901871 z final 0.0073885731181911485504 4.1841759137568095284 xy final 7.3327760988118042146e-15 xz final 4.879479884068754613e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064499489787429503673 21.412958087712652855 y final 0.011229117401095963999 6.115775041973901871 z final 0.0073885731181911485504 4.1841759137568095284 xy final 7.3327760988118042146e-15 xz final 4.879479884068754613e-15 yz final -3.1210671365549724154e-15 remap Changing box ... triclinic box = (0.06449949 0.011226307 0.0073867237) to (21.412958 6.1142442 4.1831286) with tilt (7.3309406e-15 4.8782585e-15 -3.1202859e-15) triclinic box = (0.06449949 0.011229117 0.0073867237) to (21.412958 6.115775 4.1831286) with tilt (7.3309406e-15 4.8782585e-15 -3.1202859e-15) triclinic box = (0.06449949 0.011229117 0.0073885731) to (21.412958 6.115775 4.1841759) with tilt (7.3309406e-15 4.8782585e-15 -3.1202859e-15) triclinic box = (0.06449949 0.011229117 0.0073885731) to (21.412958 6.115775 4.1841759) with tilt (7.3327761e-15 4.8782585e-15 -3.1202859e-15) triclinic box = (0.06449949 0.011229117 0.0073885731) to (21.412958 6.115775 4.1841759) with tilt (7.3327761e-15 4.8794799e-15 -3.1202859e-15) triclinic box = (0.06449949 0.011229117 0.0073885731) to (21.412958 6.115775 4.1841759) with tilt (7.3327761e-15 4.8794799e-15 -3.1210671e-15) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18372725 estimated absolute RMS force accuracy = 1.7142957e-05 estimated relative force accuracy = 1.1905125e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.010831193 -13.608712 5881.3354 5961.863 8348.8889 0.0026266513 -7.5686402e-09 -4.1020652e-10 -13.608712 5881.3354 5961.863 8348.8889 0.0026266513 -7.5686402e-09 -4.1020652e-10 Loop time of 9.32e-07 on 1 procs for 0 steps with 72 atoms 107.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211812 ave 211812 max 211812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211812 Ave neighs/atom = 2941.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6730.6957481167428341 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 0.064515634841193575388 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064515634841193575388 21.418318027158889549 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064515634841193575388 21.418318027158889549 y final 0.011231928193937288502 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064515634841193575388 21.418318027158889549 y final 0.011231928193937288502 6.1173058993060607236 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064515634841193575388 21.418318027158889549 y final 0.011231928193937288502 6.1173058993060607236 z final 0.0073904225732895683851 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064515634841193575388 21.418318027158889549 y final 0.011231928193937288502 6.1173058993060607236 z final 0.0073904225732895683851 4.1852232669267106502 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064515634841193575388 21.418318027158889549 y final 0.011231928193937288502 6.1173058993060607236 z final 0.0073904225732895683851 4.1852232669267106502 xy final 7.3346115871969878666e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064515634841193575388 21.418318027158889549 y final 0.011231928193937288502 6.1173058993060607236 z final 0.0073904225732895683851 4.1852232669267106502 xy final 7.3346115871969878666e-15 xz final 4.8807012807856679654e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064515634841193575388 21.418318027158889549 y final 0.011231928193937288502 6.1173058993060607236 z final 0.0073904225732895683851 4.1852232669267106502 xy final 7.3346115871969878666e-15 xz final 4.8807012807856679654e-15 yz final -3.1218483798932840111e-15 remap Changing box ... triclinic box = (0.064515635 0.011229117 0.0073885731) to (21.418318 6.115775 4.1841759) with tilt (7.3327761e-15 4.8794799e-15 -3.1210671e-15) triclinic box = (0.064515635 0.011231928 0.0073885731) to (21.418318 6.1173059 4.1841759) with tilt (7.3327761e-15 4.8794799e-15 -3.1210671e-15) triclinic box = (0.064515635 0.011231928 0.0073904226) to (21.418318 6.1173059 4.1852233) with tilt (7.3327761e-15 4.8794799e-15 -3.1210671e-15) triclinic box = (0.064515635 0.011231928 0.0073904226) to (21.418318 6.1173059 4.1852233) with tilt (7.3346116e-15 4.8794799e-15 -3.1210671e-15) triclinic box = (0.064515635 0.011231928 0.0073904226) to (21.418318 6.1173059 4.1852233) with tilt (7.3346116e-15 4.8807013e-15 -3.1210671e-15) triclinic box = (0.064515635 0.011231928 0.0073904226) to (21.418318 6.1173059 4.1852233) with tilt (7.3346116e-15 4.8807013e-15 -3.1218484e-15) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837247 estimated absolute RMS force accuracy = 1.7141397e-05 estimated relative force accuracy = 1.1904041e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0085463826 -13.60874 4477.7819 4702.2538 6834.9769 0.0066282674 1.6896488e-09 2.6009683e-09 -13.60874 4477.7819 4702.2538 6834.9769 0.0066282674 1.6896488e-09 2.6009683e-09 Loop time of 8.92e-07 on 1 procs for 0 steps with 72 atoms 224.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211756 ave 211756 max 211756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211756 Ave neighs/atom = 2941.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 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 5338.3375558693369385 variable argminscale string $(v_currscale) variable argminscale string 0.99899999999999999911 variable argminstep string $(v_stepnum) variable argminstep string -4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064531779894957633226 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064531779894957633226 21.423677966605122691 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064531779894957633226 21.423677966605122691 y final 0.011234738986778614739 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064531779894957633226 21.423677966605122691 y final 0.011234738986778614739 6.118836756638218688 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064531779894957633226 21.423677966605122691 y final 0.011234738986778614739 6.118836756638218688 z final 0.0073922720283879890871 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064531779894957633226 21.423677966605122691 y final 0.011234738986778614739 6.118836756638218688 z final 0.0073922720283879890871 4.186270620096611772 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064531779894957633226 21.423677966605122691 y final 0.011234738986778614739 6.118836756638218688 z final 0.0073922720283879890871 4.186270620096611772 xy final 7.3364470755821715186e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064531779894957633226 21.423677966605122691 y final 0.011234738986778614739 6.118836756638218688 z final 0.0073922720283879890871 4.186270620096611772 xy final 7.3364470755821715186e-15 xz final 4.8819226775025813179e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064531779894957633226 21.423677966605122691 y final 0.011234738986778614739 6.118836756638218688 z final 0.0073922720283879890871 4.186270620096611772 xy final 7.3364470755821715186e-15 xz final 4.8819226775025813179e-15 yz final -3.1226296232315952124e-15 remap Changing box ... triclinic box = (0.06453178 0.011231928 0.0073904226) to (21.423678 6.1173059 4.1852233) with tilt (7.3346116e-15 4.8807013e-15 -3.1218484e-15) triclinic box = (0.06453178 0.011234739 0.0073904226) to (21.423678 6.1188368 4.1852233) with tilt (7.3346116e-15 4.8807013e-15 -3.1218484e-15) triclinic box = (0.06453178 0.011234739 0.007392272) to (21.423678 6.1188368 4.1862706) with tilt (7.3346116e-15 4.8807013e-15 -3.1218484e-15) triclinic box = (0.06453178 0.011234739 0.007392272) to (21.423678 6.1188368 4.1862706) with tilt (7.3364471e-15 4.8807013e-15 -3.1218484e-15) triclinic box = (0.06453178 0.011234739 0.007392272) to (21.423678 6.1188368 4.1862706) with tilt (7.3364471e-15 4.8819227e-15 -3.1218484e-15) triclinic box = (0.06453178 0.011234739 0.007392272) to (21.423678 6.1188368 4.1862706) with tilt (7.3364471e-15 4.8819227e-15 -3.1226296e-15) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18372215 estimated absolute RMS force accuracy = 1.7139843e-05 estimated relative force accuracy = 1.1902962e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0062514417 -13.60876 3079.9507 3443.6595 5326.1873 -0.02445717 -9.3421168e-10 2.9959323e-09 -13.60876 3079.9507 3443.6595 5326.1873 -0.02445717 -9.3421168e-10 2.9959323e-09 Loop time of 8.92e-07 on 1 procs for 0 steps with 72 atoms 224.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211580 ave 211580 max 211580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211580 Ave neighs/atom = 2938.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3949.9324895938016198 variable argminscale string $(v_currscale) variable argminscale string 0.99924999999999997158 variable argminstep string $(v_stepnum) variable argminstep string -3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064547924948721704941 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064547924948721704941 21.429037906051362938 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064547924948721704941 21.429037906051362938 y final 0.011237549779619940976 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064547924948721704941 21.429037906051362938 y final 0.011237549779619940976 6.1203676139703784287 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064547924948721704941 21.429037906051362938 y final 0.011237549779619940976 6.1203676139703784287 z final 0.0073941214834864106564 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064547924948721704941 21.429037906051362938 y final 0.011237549779619940976 6.1203676139703784287 z final 0.0073941214834864106564 4.187317973266513782 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064547924948721704941 21.429037906051362938 y final 0.011237549779619940976 6.1203676139703784287 z final 0.0073941214834864106564 4.187317973266513782 xy final 7.3382825639673567483e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064547924948721704941 21.429037906051362938 y final 0.011237549779619940976 6.1203676139703784287 z final 0.0073941214834864106564 4.187317973266513782 xy final 7.3382825639673567483e-15 xz final 4.8831440742194946703e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064547924948721704941 21.429037906051362938 y final 0.011237549779619940976 6.1203676139703784287 z final 0.0073941214834864106564 4.187317973266513782 xy final 7.3382825639673567483e-15 xz final 4.8831440742194946703e-15 yz final -3.1234108665699072026e-15 remap Changing box ... triclinic box = (0.064547925 0.011234739 0.007392272) to (21.429038 6.1188368 4.1862706) with tilt (7.3364471e-15 4.8819227e-15 -3.1226296e-15) triclinic box = (0.064547925 0.01123755 0.007392272) to (21.429038 6.1203676 4.1862706) with tilt (7.3364471e-15 4.8819227e-15 -3.1226296e-15) triclinic box = (0.064547925 0.01123755 0.0073941215) to (21.429038 6.1203676 4.187318) with tilt (7.3364471e-15 4.8819227e-15 -3.1226296e-15) triclinic box = (0.064547925 0.01123755 0.0073941215) to (21.429038 6.1203676 4.187318) with tilt (7.3382826e-15 4.8819227e-15 -3.1226296e-15) triclinic box = (0.064547925 0.01123755 0.0073941215) to (21.429038 6.1203676 4.187318) with tilt (7.3382826e-15 4.8831441e-15 -3.1226296e-15) triclinic box = (0.064547925 0.01123755 0.0073941215) to (21.429038 6.1203676 4.187318) with tilt (7.3382826e-15 4.8831441e-15 -3.1234109e-15) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18371959 estimated absolute RMS force accuracy = 1.7138296e-05 estimated relative force accuracy = 1.1901888e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0039652118 -13.608764 1686.4933 2191.5766 3822.0356 -0.0053856618 8.5441027e-09 1.2749414e-09 -13.608764 1686.4933 2191.5766 3822.0356 -0.0053856618 8.5441027e-09 1.2749414e-09 Loop time of 1.272e-06 on 1 procs for 0 steps with 72 atoms 157.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.272e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211484 ave 211484 max 211484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211484 Ave neighs/atom = 2937.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2566.7018176683272941 variable argminscale string $(v_currscale) variable argminscale string 0.99950000000000005507 variable argminstep string $(v_stepnum) variable argminstep string -2 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064564070002485762778 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064564070002485762778 21.43439784549759608 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064564070002485762778 21.43439784549759608 y final 0.011240360572461267213 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064564070002485762778 21.43439784549759608 y final 0.011240360572461267213 6.1218984713025363931 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064564070002485762778 21.43439784549759608 y final 0.011240360572461267213 6.1218984713025363931 z final 0.0073959709385848313584 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064564070002485762778 21.43439784549759608 y final 0.011240360572461267213 6.1218984713025363931 z final 0.0073959709385848313584 4.188365326436415792 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064564070002485762778 21.43439784549759608 y final 0.011240360572461267213 6.1218984713025363931 z final 0.0073959709385848313584 4.188365326436415792 xy final 7.340118052352541978e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064564070002485762778 21.43439784549759608 y final 0.011240360572461267213 6.1218984713025363931 z final 0.0073959709385848313584 4.188365326436415792 xy final 7.340118052352541978e-15 xz final 4.8843654709364080227e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064564070002485762778 21.43439784549759608 y final 0.011240360572461267213 6.1218984713025363931 z final 0.0073959709385848313584 4.188365326436415792 xy final 7.340118052352541978e-15 xz final 4.8843654709364080227e-15 yz final -3.1241921099082187983e-15 remap Changing box ... triclinic box = (0.06456407 0.01123755 0.0073941215) to (21.434398 6.1203676 4.187318) with tilt (7.3382826e-15 4.8831441e-15 -3.1234109e-15) triclinic box = (0.06456407 0.011240361 0.0073941215) to (21.434398 6.1218985 4.187318) with tilt (7.3382826e-15 4.8831441e-15 -3.1234109e-15) triclinic box = (0.06456407 0.011240361 0.0073959709) to (21.434398 6.1218985 4.1883653) with tilt (7.3382826e-15 4.8831441e-15 -3.1234109e-15) triclinic box = (0.06456407 0.011240361 0.0073959709) to (21.434398 6.1218985 4.1883653) with tilt (7.3401181e-15 4.8831441e-15 -3.1234109e-15) triclinic box = (0.06456407 0.011240361 0.0073959709) to (21.434398 6.1218985 4.1883653) with tilt (7.3401181e-15 4.8843655e-15 -3.1234109e-15) triclinic box = (0.06456407 0.011240361 0.0073959709) to (21.434398 6.1218985 4.1883653) with tilt (7.3401181e-15 4.8843655e-15 -3.1241921e-15) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18371704 estimated absolute RMS force accuracy = 1.7136755e-05 estimated relative force accuracy = 1.1900818e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0022179517 -13.608772 297.49525 944.0616 2320.2529 -0.0091504012 -1.6266365e-09 -1.8443145e-10 -13.608772 297.49525 944.0616 2320.2529 -0.0091504012 -1.6266365e-09 -1.8443145e-10 Loop time of 9.02e-07 on 1 procs for 0 steps with 72 atoms 110.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211372 ave 211372 max 211372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211372 Ave neighs/atom = 2935.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1187.2699096980059039 variable argminscale string $(v_currscale) variable argminscale string 0.99975000000000002753 variable argminstep string $(v_stepnum) variable argminstep string -1 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064580215056249820615 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064580215056249820615 21.439757784943832775 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064580215056249820615 21.439757784943832775 y final 0.011243171365302591716 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064580215056249820615 21.439757784943832775 y final 0.011243171365302591716 6.1234293286346952456 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064580215056249820615 21.439757784943832775 y final 0.011243171365302591716 6.1234293286346952456 z final 0.0073978203936832520604 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064580215056249820615 21.439757784943832775 y final 0.011243171365302591716 6.1234293286346952456 z final 0.0073978203936832520604 4.1894126796063169138 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064580215056249820615 21.439757784943832775 y final 0.011243171365302591716 6.1234293286346952456 z final 0.0073978203936832520604 4.1894126796063169138 xy final 7.3419535407377256301e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064580215056249820615 21.439757784943832775 y final 0.011243171365302591716 6.1234293286346952456 z final 0.0073978203936832520604 4.1894126796063169138 xy final 7.3419535407377256301e-15 xz final 4.8855868676533213752e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064580215056249820615 21.439757784943832775 y final 0.011243171365302591716 6.1234293286346952456 z final 0.0073978203936832520604 4.1894126796063169138 xy final 7.3419535407377256301e-15 xz final 4.8855868676533213752e-15 yz final -3.124973353246530394e-15 remap Changing box ... triclinic box = (0.064580215 0.011240361 0.0073959709) to (21.439758 6.1218985 4.1883653) with tilt (7.3401181e-15 4.8843655e-15 -3.1241921e-15) triclinic box = (0.064580215 0.011243171 0.0073959709) to (21.439758 6.1234293 4.1883653) with tilt (7.3401181e-15 4.8843655e-15 -3.1241921e-15) triclinic box = (0.064580215 0.011243171 0.0073978204) to (21.439758 6.1234293 4.1894127) with tilt (7.3401181e-15 4.8843655e-15 -3.1241921e-15) triclinic box = (0.064580215 0.011243171 0.0073978204) to (21.439758 6.1234293 4.1894127) with tilt (7.3419535e-15 4.8843655e-15 -3.1241921e-15) triclinic box = (0.064580215 0.011243171 0.0073978204) to (21.439758 6.1234293 4.1894127) with tilt (7.3419535e-15 4.8855869e-15 -3.1241921e-15) triclinic box = (0.064580215 0.011243171 0.0073978204) to (21.439758 6.1234293 4.1894127) with tilt (7.3419535e-15 4.8855869e-15 -3.1249734e-15) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18371449 estimated absolute RMS force accuracy = 1.713522e-05 estimated relative force accuracy = 1.1899752e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0020015823 -13.608781 -1088.2889 -302.12086 824.92092 0.00049865977 -2.3601659e-09 -1.7799276e-09 -13.608781 -1088.2889 -302.12086 824.92092 0.00049865977 -2.3601659e-09 -1.7799276e-09 Loop time of 1.182e-06 on 1 procs for 0 steps with 72 atoms 169.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.182e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211356 ave 211356 max 211356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211356 Ave neighs/atom = 2935.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 188.49627102576116044 variable argminscale string $(v_currscale) variable argminscale string 1 variable argminstep string $(v_stepnum) variable argminstep string 0 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064596360110013892331 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064596360110013892331 21.445117724390069469 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064596360110013892331 21.445117724390069469 y final 0.011245982158143917953 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064596360110013892331 21.445117724390069469 y final 0.011245982158143917953 6.1249601859668540982 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064596360110013892331 21.445117724390069469 y final 0.011245982158143917953 6.1249601859668540982 z final 0.0073996698487816736298 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064596360110013892331 21.445117724390069469 y final 0.011245982158143917953 6.1249601859668540982 z final 0.0073996698487816736298 4.1904600327762189238 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064596360110013892331 21.445117724390069469 y final 0.011245982158143917953 6.1249601859668540982 z final 0.0073996698487816736298 4.1904600327762189238 xy final 7.3437890291229108598e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064596360110013892331 21.445117724390069469 y final 0.011245982158143917953 6.1249601859668540982 z final 0.0073996698487816736298 4.1904600327762189238 xy final 7.3437890291229108598e-15 xz final 4.8868082643702347276e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064596360110013892331 21.445117724390069469 y final 0.011245982158143917953 6.1249601859668540982 z final 0.0073996698487816736298 4.1904600327762189238 xy final 7.3437890291229108598e-15 xz final 4.8868082643702347276e-15 yz final -3.1257545965848423842e-15 remap Changing box ... triclinic box = (0.06459636 0.011243171 0.0073978204) to (21.445118 6.1234293 4.1894127) with tilt (7.3419535e-15 4.8855869e-15 -3.1249734e-15) triclinic box = (0.06459636 0.011245982 0.0073978204) to (21.445118 6.1249602 4.1894127) with tilt (7.3419535e-15 4.8855869e-15 -3.1249734e-15) triclinic box = (0.06459636 0.011245982 0.0073996698) to (21.445118 6.1249602 4.19046) with tilt (7.3419535e-15 4.8855869e-15 -3.1249734e-15) triclinic box = (0.06459636 0.011245982 0.0073996698) to (21.445118 6.1249602 4.19046) with tilt (7.343789e-15 4.8855869e-15 -3.1249734e-15) triclinic box = (0.06459636 0.011245982 0.0073996698) to (21.445118 6.1249602 4.19046) with tilt (7.343789e-15 4.8868083e-15 -3.1249734e-15) triclinic box = (0.06459636 0.011245982 0.0073996698) to (21.445118 6.1249602 4.19046) with tilt (7.343789e-15 4.8868083e-15 -3.1257546e-15) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18371194 estimated absolute RMS force accuracy = 1.7133693e-05 estimated relative force accuracy = 1.1898691e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0028487122 -13.608778 -2468.1883 -1544.9313 -665.33236 -0.0174564 1.5291133e-09 -7.1090194e-10 -13.608778 -2468.1883 -1544.9313 -665.33236 -0.0174564 1.5291133e-09 -7.1090194e-10 Loop time of 1.042e-06 on 1 procs for 0 steps with 72 atoms 191.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.042e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211132 ave 211132 max 211132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211132 Ave neighs/atom = 2932.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.06461250516377793629 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.06461250516377793629 21.450477663836302611 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.06461250516377793629 21.450477663836302611 y final 0.011248792950985242456 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.06461250516377793629 21.450477663836302611 y final 0.011248792950985242456 6.1264910432990120626 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.06461250516377793629 21.450477663836302611 y final 0.011248792950985242456 6.1264910432990120626 z final 0.0074015193038800934644 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.06461250516377793629 21.450477663836302611 y final 0.011248792950985242456 6.1264910432990120626 z final 0.0074015193038800934644 4.1915073859461200456 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.06461250516377793629 21.450477663836302611 y final 0.011248792950985242456 6.1264910432990120626 z final 0.0074015193038800934644 4.1915073859461200456 xy final 7.3456245175080945118e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.06461250516377793629 21.450477663836302611 y final 0.011248792950985242456 6.1264910432990120626 z final 0.0074015193038800934644 4.1915073859461200456 xy final 7.3456245175080945118e-15 xz final 4.88802966108714808e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.06461250516377793629 21.450477663836302611 y final 0.011248792950985242456 6.1264910432990120626 z final 0.0074015193038800934644 4.1915073859461200456 xy final 7.3456245175080945118e-15 xz final 4.88802966108714808e-15 yz final -3.1265358399231535855e-15 remap Changing box ... triclinic box = (0.064612505 0.011245982 0.0073996698) to (21.450478 6.1249602 4.19046) with tilt (7.343789e-15 4.8868083e-15 -3.1257546e-15) triclinic box = (0.064612505 0.011248793 0.0073996698) to (21.450478 6.126491 4.19046) with tilt (7.343789e-15 4.8868083e-15 -3.1257546e-15) triclinic box = (0.064612505 0.011248793 0.0074015193) to (21.450478 6.126491 4.1915074) with tilt (7.343789e-15 4.8868083e-15 -3.1257546e-15) triclinic box = (0.064612505 0.011248793 0.0074015193) to (21.450478 6.126491 4.1915074) with tilt (7.3456245e-15 4.8868083e-15 -3.1257546e-15) triclinic box = (0.064612505 0.011248793 0.0074015193) to (21.450478 6.126491 4.1915074) with tilt (7.3456245e-15 4.8880297e-15 -3.1257546e-15) triclinic box = (0.064612505 0.011248793 0.0074015193) to (21.450478 6.126491 4.1915074) with tilt (7.3456245e-15 4.8880297e-15 -3.1265358e-15) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18370939 estimated absolute RMS force accuracy = 1.7132172e-05 estimated relative force accuracy = 1.1897635e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0051105419 -13.608759 -3843.2274 -2778.1654 -2151.0065 -0.034677684 -6.763526e-09 -1.5533683e-10 -13.608759 -3843.2274 -2778.1654 -2151.0065 -0.034677684 -6.763526e-09 -1.5533683e-10 Loop time of 6.51e-07 on 1 procs for 0 steps with 72 atoms 153.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211020 ave 211020 max 211020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211020 Ave neighs/atom = 2930.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064628650217542008005 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064628650217542008005 21.455837603282542858 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064628650217542008005 21.455837603282542858 y final 0.011251603743826568693 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064628650217542008005 21.455837603282542858 y final 0.011251603743826568693 6.1280219006311718033 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064628650217542008005 21.455837603282542858 y final 0.011251603743826568693 6.1280219006311718033 z final 0.0074033687589785150338 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064628650217542008005 21.455837603282542858 y final 0.011251603743826568693 6.1280219006311718033 z final 0.0074033687589785150338 4.1925547391160220556 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064628650217542008005 21.455837603282542858 y final 0.011251603743826568693 6.1280219006311718033 z final 0.0074033687589785150338 4.1925547391160220556 xy final 7.3474600058932797415e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064628650217542008005 21.455837603282542858 y final 0.011251603743826568693 6.1280219006311718033 z final 0.0074033687589785150338 4.1925547391160220556 xy final 7.3474600058932797415e-15 xz final 4.8892510578040614325e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064628650217542008005 21.455837603282542858 y final 0.011251603743826568693 6.1280219006311718033 z final 0.0074033687589785150338 4.1925547391160220556 xy final 7.3474600058932797415e-15 xz final 4.8892510578040614325e-15 yz final -3.1273170832614655756e-15 remap Changing box ... triclinic box = (0.06462865 0.011248793 0.0074015193) to (21.455838 6.126491 4.1915074) with tilt (7.3456245e-15 4.8880297e-15 -3.1265358e-15) triclinic box = (0.06462865 0.011251604 0.0074015193) to (21.455838 6.1280219 4.1915074) with tilt (7.3456245e-15 4.8880297e-15 -3.1265358e-15) triclinic box = (0.06462865 0.011251604 0.0074033688) to (21.455838 6.1280219 4.1925547) with tilt (7.3456245e-15 4.8880297e-15 -3.1265358e-15) triclinic box = (0.06462865 0.011251604 0.0074033688) to (21.455838 6.1280219 4.1925547) with tilt (7.34746e-15 4.8880297e-15 -3.1265358e-15) triclinic box = (0.06462865 0.011251604 0.0074033688) to (21.455838 6.1280219 4.1925547) with tilt (7.34746e-15 4.8892511e-15 -3.1265358e-15) triclinic box = (0.06462865 0.011251604 0.0074033688) to (21.455838 6.1280219 4.1925547) with tilt (7.34746e-15 4.8892511e-15 -3.1273171e-15) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18370684 estimated absolute RMS force accuracy = 1.7130658e-05 estimated relative force accuracy = 1.1896583e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0073602285 -13.60875 -5215.3528 -4011.8573 -3633.6635 -0.0059259066 4.2382702e-09 2.1172096e-09 -13.60875 -5215.3528 -4011.8573 -3633.6635 -0.0059259066 4.2382702e-09 2.1172096e-09 Loop time of 8.52e-07 on 1 procs for 0 steps with 72 atoms 234.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210836 ave 210836 max 210836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210836 Ave neighs/atom = 2928.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064644795271306065843 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064644795271306065843 21.461197542728776 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064644795271306065843 21.461197542728776 y final 0.011254414536667893196 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064644795271306065843 21.461197542728776 y final 0.011254414536667893196 6.1295527579633288795 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064644795271306065843 21.461197542728776 y final 0.011254414536667893196 6.1295527579633288795 z final 0.0074052182140769348684 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064644795271306065843 21.461197542728776 y final 0.011254414536667893196 6.1295527579633288795 z final 0.0074052182140769348684 4.1936020922859231774 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064644795271306065843 21.461197542728776 y final 0.011254414536667893196 6.1295527579633288795 z final 0.0074052182140769348684 4.1936020922859231774 xy final 7.3492954942784618158e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064644795271306065843 21.461197542728776 y final 0.011254414536667893196 6.1295527579633288795 z final 0.0074052182140769348684 4.1936020922859231774 xy final 7.3492954942784618158e-15 xz final 4.890472454520973996e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064644795271306065843 21.461197542728776 y final 0.011254414536667893196 6.1295527579633288795 z final 0.0074052182140769348684 4.1936020922859231774 xy final 7.3492954942784618158e-15 xz final 4.890472454520973996e-15 yz final -3.1280983265997767769e-15 remap Changing box ... triclinic box = (0.064644795 0.011251604 0.0074033688) to (21.461198 6.1280219 4.1925547) with tilt (7.34746e-15 4.8892511e-15 -3.1273171e-15) triclinic box = (0.064644795 0.011254415 0.0074033688) to (21.461198 6.1295528 4.1925547) with tilt (7.34746e-15 4.8892511e-15 -3.1273171e-15) triclinic box = (0.064644795 0.011254415 0.0074052182) to (21.461198 6.1295528 4.1936021) with tilt (7.34746e-15 4.8892511e-15 -3.1273171e-15) triclinic box = (0.064644795 0.011254415 0.0074052182) to (21.461198 6.1295528 4.1936021) with tilt (7.3492955e-15 4.8892511e-15 -3.1273171e-15) triclinic box = (0.064644795 0.011254415 0.0074052182) to (21.461198 6.1295528 4.1936021) with tilt (7.3492955e-15 4.8904725e-15 -3.1273171e-15) triclinic box = (0.064644795 0.011254415 0.0074052182) to (21.461198 6.1295528 4.1936021) with tilt (7.3492955e-15 4.8904725e-15 -3.1280983e-15) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18370429 estimated absolute RMS force accuracy = 1.7129151e-05 estimated relative force accuracy = 1.1895537e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0096100576 -13.608732 -6580.187 -5241.2165 -5108.7966 -0.0047260767 -3.584384e-09 1.0167154e-10 -13.608732 -6580.187 -5241.2165 -5108.7966 -0.0047260767 -3.584384e-09 1.0167154e-10 Loop time of 9.92e-07 on 1 procs for 0 steps with 72 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210644 ave 210644 max 210644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210644 Ave neighs/atom = 2925.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064660940325070137558 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064660940325070137558 21.466557482175012694 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064660940325070137558 21.466557482175012694 y final 0.011257225329509219433 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064660940325070137558 21.466557482175012694 y final 0.011257225329509219433 6.1310836152954886202 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064660940325070137558 21.466557482175012694 y final 0.011257225329509219433 6.1310836152954886202 z final 0.0074070676691753555704 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064660940325070137558 21.466557482175012694 y final 0.011257225329509219433 6.1310836152954886202 z final 0.0074070676691753555704 4.1946494454558242992 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064660940325070137558 21.466557482175012694 y final 0.011257225329509219433 6.1310836152954886202 z final 0.0074070676691753555704 4.1946494454558242992 xy final 7.3511309826636470456e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064660940325070137558 21.466557482175012694 y final 0.011257225329509219433 6.1310836152954886202 z final 0.0074070676691753555704 4.1946494454558242992 xy final 7.3511309826636470456e-15 xz final 4.8916938512378881373e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064660940325070137558 21.466557482175012694 y final 0.011257225329509219433 6.1310836152954886202 z final 0.0074070676691753555704 4.1946494454558242992 xy final 7.3511309826636470456e-15 xz final 4.8916938512378881373e-15 yz final -3.1288795699380883726e-15 remap Changing box ... triclinic box = (0.06466094 0.011254415 0.0074052182) to (21.466557 6.1295528 4.1936021) with tilt (7.3492955e-15 4.8904725e-15 -3.1280983e-15) triclinic box = (0.06466094 0.011257225 0.0074052182) to (21.466557 6.1310836 4.1936021) with tilt (7.3492955e-15 4.8904725e-15 -3.1280983e-15) triclinic box = (0.06466094 0.011257225 0.0074070677) to (21.466557 6.1310836 4.1946494) with tilt (7.3492955e-15 4.8904725e-15 -3.1280983e-15) triclinic box = (0.06466094 0.011257225 0.0074070677) to (21.466557 6.1310836 4.1946494) with tilt (7.351131e-15 4.8904725e-15 -3.1280983e-15) triclinic box = (0.06466094 0.011257225 0.0074070677) to (21.466557 6.1310836 4.1946494) with tilt (7.351131e-15 4.8916939e-15 -3.1280983e-15) triclinic box = (0.06466094 0.011257225 0.0074070677) to (21.466557 6.1310836 4.1946494) with tilt (7.351131e-15 4.8916939e-15 -3.1288796e-15) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18370174 estimated absolute RMS force accuracy = 1.712765e-05 estimated relative force accuracy = 1.1894495e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.01186161 -13.608706 -7946.2217 -6466.817 -6579.9216 0.0071610857 1.5599158e-09 2.4740341e-09 -13.608706 -7946.2217 -6466.817 -6579.9216 0.0071610857 1.5599158e-09 2.4740341e-09 Loop time of 8.51e-07 on 1 procs for 0 steps with 72 atoms 117.5% 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 | | 8.51e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210548 ave 210548 max 210548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210548 Ave neighs/atom = 2924.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064677085378834195395 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064677085378834195395 21.471917421621249389 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064677085378834195395 21.471917421621249389 y final 0.01126003612235054567 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064677085378834195395 21.471917421621249389 y final 0.01126003612235054567 6.1326144726276474728 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064677085378834195395 21.471917421621249389 y final 0.01126003612235054567 6.1326144726276474728 z final 0.0074089171242737771397 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064677085378834195395 21.471917421621249389 y final 0.01126003612235054567 6.1326144726276474728 z final 0.0074089171242737771397 4.1956967986257263092 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064677085378834195395 21.471917421621249389 y final 0.01126003612235054567 6.1326144726276474728 z final 0.0074089171242737771397 4.1956967986257263092 xy final 7.3529664710488322753e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064677085378834195395 21.471917421621249389 y final 0.01126003612235054567 6.1326144726276474728 z final 0.0074089171242737771397 4.1956967986257263092 xy final 7.3529664710488322753e-15 xz final 4.8929152479548014898e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064677085378834195395 21.471917421621249389 y final 0.01126003612235054567 6.1326144726276474728 z final 0.0074089171242737771397 4.1956967986257263092 xy final 7.3529664710488322753e-15 xz final 4.8929152479548014898e-15 yz final -3.1296608132764003628e-15 remap Changing box ... triclinic box = (0.064677085 0.011257225 0.0074070677) to (21.471917 6.1310836 4.1946494) with tilt (7.351131e-15 4.8916939e-15 -3.1288796e-15) triclinic box = (0.064677085 0.011260036 0.0074070677) to (21.471917 6.1326145 4.1946494) with tilt (7.351131e-15 4.8916939e-15 -3.1288796e-15) triclinic box = (0.064677085 0.011260036 0.0074089171) to (21.471917 6.1326145 4.1956968) with tilt (7.351131e-15 4.8916939e-15 -3.1288796e-15) triclinic box = (0.064677085 0.011260036 0.0074089171) to (21.471917 6.1326145 4.1956968) with tilt (7.3529665e-15 4.8916939e-15 -3.1288796e-15) triclinic box = (0.064677085 0.011260036 0.0074089171) to (21.471917 6.1326145 4.1956968) with tilt (7.3529665e-15 4.8929152e-15 -3.1288796e-15) triclinic box = (0.064677085 0.011260036 0.0074089171) to (21.471917 6.1326145 4.1956968) with tilt (7.3529665e-15 4.8929152e-15 -3.1296608e-15) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18369919 estimated absolute RMS force accuracy = 1.7126157e-05 estimated relative force accuracy = 1.1893458e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.014104575 -13.608681 -9305.4207 -7689.4524 -8049.7121 0.020390853 -3.0359697e-09 5.093153e-10 -13.608681 -9305.4207 -7689.4524 -8049.7121 0.020390853 -3.0359697e-09 5.093153e-10 Loop time of 8.52e-07 on 1 procs for 0 steps with 72 atoms 117.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210404 ave 210404 max 210404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210404 Ave neighs/atom = 2922.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064693230432598253232 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064693230432598253232 21.477277361067482531 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064693230432598253232 21.477277361067482531 y final 0.011262846915191870173 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064693230432598253232 21.477277361067482531 y final 0.011262846915191870173 6.1341453299598054372 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064693230432598253232 21.477277361067482531 y final 0.011262846915191870173 6.1341453299598054372 z final 0.0074107665793721969744 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064693230432598253232 21.477277361067482531 y final 0.011262846915191870173 6.1341453299598054372 z final 0.0074107665793721969744 4.1967441517956274311 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064693230432598253232 21.477277361067482531 y final 0.011262846915191870173 6.1341453299598054372 z final 0.0074107665793721969744 4.1967441517956274311 xy final 7.3548019594340159273e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064693230432598253232 21.477277361067482531 y final 0.011262846915191870173 6.1341453299598054372 z final 0.0074107665793721969744 4.1967441517956274311 xy final 7.3548019594340159273e-15 xz final 4.8941366446717140533e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064693230432598253232 21.477277361067482531 y final 0.011262846915191870173 6.1341453299598054372 z final 0.0074107665793721969744 4.1967441517956274311 xy final 7.3548019594340159273e-15 xz final 4.8941366446717140533e-15 yz final -3.1304420566147115641e-15 remap Changing box ... triclinic box = (0.06469323 0.011260036 0.0074089171) to (21.477277 6.1326145 4.1956968) with tilt (7.3529665e-15 4.8929152e-15 -3.1296608e-15) triclinic box = (0.06469323 0.011262847 0.0074089171) to (21.477277 6.1341453 4.1956968) with tilt (7.3529665e-15 4.8929152e-15 -3.1296608e-15) triclinic box = (0.06469323 0.011262847 0.0074107666) to (21.477277 6.1341453 4.1967442) with tilt (7.3529665e-15 4.8929152e-15 -3.1296608e-15) triclinic box = (0.06469323 0.011262847 0.0074107666) to (21.477277 6.1341453 4.1967442) with tilt (7.354802e-15 4.8929152e-15 -3.1296608e-15) triclinic box = (0.06469323 0.011262847 0.0074107666) to (21.477277 6.1341453 4.1967442) with tilt (7.354802e-15 4.8941366e-15 -3.1296608e-15) triclinic box = (0.06469323 0.011262847 0.0074107666) to (21.477277 6.1341453 4.1967442) with tilt (7.354802e-15 4.8941366e-15 -3.1304421e-15) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18369664 estimated absolute RMS force accuracy = 1.7124671e-05 estimated relative force accuracy = 1.1892426e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.016327089 -13.60865 -10662.609 -8906.0125 -9512.3842 -0.015112654 1.1427143e-08 1.5417259e-09 -13.60865 -10662.609 -8906.0125 -9512.3842 -0.015112654 1.1427143e-08 1.5417259e-09 Loop time of 1.182e-06 on 1 procs for 0 steps with 72 atoms 169.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.182e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210252 ave 210252 max 210252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210252 Ave neighs/atom = 2920.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064709375486362324947 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064709375486362324947 21.482637300513719225 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064709375486362324947 21.482637300513719225 y final 0.01126565770803319641 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064709375486362324947 21.482637300513719225 y final 0.01126565770803319641 6.1356761872919642897 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064709375486362324947 21.482637300513719225 y final 0.01126565770803319641 6.1356761872919642897 z final 0.0074126160344706185437 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064709375486362324947 21.482637300513719225 y final 0.01126565770803319641 6.1356761872919642897 z final 0.0074126160344706185437 4.1977915049655294411 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064709375486362324947 21.482637300513719225 y final 0.01126565770803319641 6.1356761872919642897 z final 0.0074126160344706185437 4.1977915049655294411 xy final 7.3566374478192011571e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064709375486362324947 21.482637300513719225 y final 0.01126565770803319641 6.1356761872919642897 z final 0.0074126160344706185437 4.1977915049655294411 xy final 7.3566374478192011571e-15 xz final 4.8953580413886281946e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064709375486362324947 21.482637300513719225 y final 0.01126565770803319641 6.1356761872919642897 z final 0.0074126160344706185437 4.1977915049655294411 xy final 7.3566374478192011571e-15 xz final 4.8953580413886281946e-15 yz final -3.1312232999530235542e-15 remap Changing box ... triclinic box = (0.064709375 0.011262847 0.0074107666) to (21.482637 6.1341453 4.1967442) with tilt (7.354802e-15 4.8941366e-15 -3.1304421e-15) triclinic box = (0.064709375 0.011265658 0.0074107666) to (21.482637 6.1356762 4.1967442) with tilt (7.354802e-15 4.8941366e-15 -3.1304421e-15) triclinic box = (0.064709375 0.011265658 0.007412616) to (21.482637 6.1356762 4.1977915) with tilt (7.354802e-15 4.8941366e-15 -3.1304421e-15) triclinic box = (0.064709375 0.011265658 0.007412616) to (21.482637 6.1356762 4.1977915) with tilt (7.3566374e-15 4.8941366e-15 -3.1304421e-15) triclinic box = (0.064709375 0.011265658 0.007412616) to (21.482637 6.1356762 4.1977915) with tilt (7.3566374e-15 4.895358e-15 -3.1304421e-15) triclinic box = (0.064709375 0.011265658 0.007412616) to (21.482637 6.1356762 4.1977915) with tilt (7.3566374e-15 4.895358e-15 -3.1312233e-15) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1836941 estimated absolute RMS force accuracy = 1.7123192e-05 estimated relative force accuracy = 1.1891399e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.018566032 -13.608615 -12014.201 -10121.253 -10968.209 0.0083302563 -6.6314982e-09 5.5086676e-10 -13.608615 -12014.201 -10121.253 -10968.209 0.0083302563 -6.6314982e-09 5.5086676e-10 Loop time of 8.92e-07 on 1 procs for 0 steps with 72 atoms 112.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210156 ave 210156 max 210156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210156 Ave neighs/atom = 2918.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064725520540126382785 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064725520540126382785 21.487997239959959472 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064725520540126382785 21.487997239959959472 y final 0.011268468500874522648 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064725520540126382785 21.487997239959959472 y final 0.011268468500874522648 6.1372070446241240305 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064725520540126382785 21.487997239959959472 y final 0.011268468500874522648 6.1372070446241240305 z final 0.0074144654895690401131 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064725520540126382785 21.487997239959959472 y final 0.011268468500874522648 6.1372070446241240305 z final 0.0074144654895690401131 4.198838858135431451 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064725520540126382785 21.487997239959959472 y final 0.011268468500874522648 6.1372070446241240305 z final 0.0074144654895690401131 4.198838858135431451 xy final 7.3584729362043863868e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064725520540126382785 21.487997239959959472 y final 0.011268468500874522648 6.1372070446241240305 z final 0.0074144654895690401131 4.198838858135431451 xy final 7.3584729362043863868e-15 xz final 4.8965794381055415471e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064725520540126382785 21.487997239959959472 y final 0.011268468500874522648 6.1372070446241240305 z final 0.0074144654895690401131 4.198838858135431451 xy final 7.3584729362043863868e-15 xz final 4.8965794381055415471e-15 yz final -3.1320045432913355444e-15 remap Changing box ... triclinic box = (0.064725521 0.011265658 0.007412616) to (21.487997 6.1356762 4.1977915) with tilt (7.3566374e-15 4.895358e-15 -3.1312233e-15) triclinic box = (0.064725521 0.011268469 0.007412616) to (21.487997 6.137207 4.1977915) with tilt (7.3566374e-15 4.895358e-15 -3.1312233e-15) triclinic box = (0.064725521 0.011268469 0.0074144655) to (21.487997 6.137207 4.1988389) with tilt (7.3566374e-15 4.895358e-15 -3.1312233e-15) triclinic box = (0.064725521 0.011268469 0.0074144655) to (21.487997 6.137207 4.1988389) with tilt (7.3584729e-15 4.895358e-15 -3.1312233e-15) triclinic box = (0.064725521 0.011268469 0.0074144655) to (21.487997 6.137207 4.1988389) with tilt (7.3584729e-15 4.8965794e-15 -3.1312233e-15) triclinic box = (0.064725521 0.011268469 0.0074144655) to (21.487997 6.137207 4.1988389) with tilt (7.3584729e-15 4.8965794e-15 -3.1320045e-15) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18369155 estimated absolute RMS force accuracy = 1.712172e-05 estimated relative force accuracy = 1.1890376e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.020801414 -13.608572 -13361.907 -11330.557 -12420.821 0.0081065253 -2.496877e-09 8.0328807e-11 -13.608572 -13361.907 -11330.557 -12420.821 0.0081065253 -2.496877e-09 8.0328807e-11 Loop time of 9.02e-07 on 1 procs for 0 steps with 72 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210012 ave 210012 max 210012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210012 Ave neighs/atom = 2916.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064741665593890440622 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064741665593890440622 21.493357179406192614 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064741665593890440622 21.493357179406192614 y final 0.01127127929371584715 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064741665593890440622 21.493357179406192614 y final 0.01127127929371584715 6.1387379019562819948 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064741665593890440622 21.493357179406192614 y final 0.01127127929371584715 6.1387379019562819948 z final 0.0074163149446674599477 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064741665593890440622 21.493357179406192614 y final 0.01127127929371584715 6.1387379019562819948 z final 0.0074163149446674599477 4.1998862113053325729 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064741665593890440622 21.493357179406192614 y final 0.01127127929371584715 6.1387379019562819948 z final 0.0074163149446674599477 4.1998862113053325729 xy final 7.3603084245895700388e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064741665593890440622 21.493357179406192614 y final 0.01127127929371584715 6.1387379019562819948 z final 0.0074163149446674599477 4.1998862113053325729 xy final 7.3603084245895700388e-15 xz final 4.8978008348224541106e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064741665593890440622 21.493357179406192614 y final 0.01127127929371584715 6.1387379019562819948 z final 0.0074163149446674599477 4.1998862113053325729 xy final 7.3603084245895700388e-15 xz final 4.8978008348224541106e-15 yz final -3.1327857866296467456e-15 remap Changing box ... triclinic box = (0.064741666 0.011268469 0.0074144655) to (21.493357 6.137207 4.1988389) with tilt (7.3584729e-15 4.8965794e-15 -3.1320045e-15) triclinic box = (0.064741666 0.011271279 0.0074144655) to (21.493357 6.1387379 4.1988389) with tilt (7.3584729e-15 4.8965794e-15 -3.1320045e-15) triclinic box = (0.064741666 0.011271279 0.0074163149) to (21.493357 6.1387379 4.1998862) with tilt (7.3584729e-15 4.8965794e-15 -3.1320045e-15) triclinic box = (0.064741666 0.011271279 0.0074163149) to (21.493357 6.1387379 4.1998862) with tilt (7.3603084e-15 4.8965794e-15 -3.1320045e-15) triclinic box = (0.064741666 0.011271279 0.0074163149) to (21.493357 6.1387379 4.1998862) with tilt (7.3603084e-15 4.8978008e-15 -3.1320045e-15) triclinic box = (0.064741666 0.011271279 0.0074163149) to (21.493357 6.1387379 4.1998862) with tilt (7.3603084e-15 4.8978008e-15 -3.1327858e-15) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.183689 estimated absolute RMS force accuracy = 1.7120256e-05 estimated relative force accuracy = 1.1889359e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.023017873 -13.608523 -14703.733 -12536.563 -13870.969 0.0085632608 3.308066e-09 4.7725612e-10 -13.608523 -14703.733 -12536.563 -13870.969 0.0085632608 3.308066e-09 4.7725612e-10 Loop time of 8.81e-07 on 1 procs for 0 steps with 72 atoms 227.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.81e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 209980 ave 209980 max 209980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209980 Ave neighs/atom = 2916.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064757810647654512337 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064757810647654512337 21.498717118852429309 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064757810647654512337 21.498717118852429309 y final 0.011274090086557173387 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064757810647654512337 21.498717118852429309 y final 0.011274090086557173387 6.1402687592884408474 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064757810647654512337 21.498717118852429309 y final 0.011274090086557173387 6.1402687592884408474 z final 0.0074181643997658815171 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064757810647654512337 21.498717118852429309 y final 0.011274090086557173387 6.1402687592884408474 z final 0.0074181643997658815171 4.2009335644752345829 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064757810647654512337 21.498717118852429309 y final 0.011274090086557173387 6.1402687592884408474 z final 0.0074181643997658815171 4.2009335644752345829 xy final 7.3621439129747552685e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064757810647654512337 21.498717118852429309 y final 0.011274090086557173387 6.1402687592884408474 z final 0.0074181643997658815171 4.2009335644752345829 xy final 7.3621439129747552685e-15 xz final 4.8990222315393682519e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064757810647654512337 21.498717118852429309 y final 0.011274090086557173387 6.1402687592884408474 z final 0.0074181643997658815171 4.2009335644752345829 xy final 7.3621439129747552685e-15 xz final 4.8990222315393682519e-15 yz final -3.1335670299679583414e-15 remap Changing box ... triclinic box = (0.064757811 0.011271279 0.0074163149) to (21.498717 6.1387379 4.1998862) with tilt (7.3603084e-15 4.8978008e-15 -3.1327858e-15) triclinic box = (0.064757811 0.01127409 0.0074163149) to (21.498717 6.1402688 4.1998862) with tilt (7.3603084e-15 4.8978008e-15 -3.1327858e-15) triclinic box = (0.064757811 0.01127409 0.0074181644) to (21.498717 6.1402688 4.2009336) with tilt (7.3603084e-15 4.8978008e-15 -3.1327858e-15) triclinic box = (0.064757811 0.01127409 0.0074181644) to (21.498717 6.1402688 4.2009336) with tilt (7.3621439e-15 4.8978008e-15 -3.1327858e-15) triclinic box = (0.064757811 0.01127409 0.0074181644) to (21.498717 6.1402688 4.2009336) with tilt (7.3621439e-15 4.8990222e-15 -3.1327858e-15) triclinic box = (0.064757811 0.01127409 0.0074181644) to (21.498717 6.1402688 4.2009336) with tilt (7.3621439e-15 4.8990222e-15 -3.133567e-15) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18368646 estimated absolute RMS force accuracy = 1.7118798e-05 estimated relative force accuracy = 1.1888348e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.025223604 -13.608474 -16040.912 -13738.968 -15312.027 -0.012139727 -4.4496389e-09 4.0057919e-10 -13.608474 -16040.912 -13738.968 -15312.027 -0.012139727 -4.4496389e-09 4.0057919e-10 Loop time of 8.52e-07 on 1 procs for 0 steps with 72 atoms 234.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 209820 ave 209820 max 209820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209820 Ave neighs/atom = 2914.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064773955701418556297 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064773955701418556297 21.50407705829866245 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064773955701418556297 21.50407705829866245 y final 0.01127690087939849789 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064773955701418556297 21.50407705829866245 y final 0.01127690087939849789 6.1417996166205988118 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064773955701418556297 21.50407705829866245 y final 0.01127690087939849789 6.1417996166205988118 z final 0.0074200138548643013517 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064773955701418556297 21.50407705829866245 y final 0.01127690087939849789 6.1417996166205988118 z final 0.0074200138548643013517 4.2019809176451357047 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064773955701418556297 21.50407705829866245 y final 0.01127690087939849789 6.1417996166205988118 z final 0.0074200138548643013517 4.2019809176451357047 xy final 7.3639794013599373428e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064773955701418556297 21.50407705829866245 y final 0.01127690087939849789 6.1417996166205988118 z final 0.0074200138548643013517 4.2019809176451357047 xy final 7.3639794013599373428e-15 xz final 4.9002436282562808155e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064773955701418556297 21.50407705829866245 y final 0.01127690087939849789 6.1417996166205988118 z final 0.0074200138548643013517 4.2019809176451357047 xy final 7.3639794013599373428e-15 xz final 4.9002436282562808155e-15 yz final -3.1343482733062695426e-15 remap Changing box ... triclinic box = (0.064773956 0.01127409 0.0074181644) to (21.504077 6.1402688 4.2009336) with tilt (7.3621439e-15 4.8990222e-15 -3.133567e-15) triclinic box = (0.064773956 0.011276901 0.0074181644) to (21.504077 6.1417996 4.2009336) with tilt (7.3621439e-15 4.8990222e-15 -3.133567e-15) triclinic box = (0.064773956 0.011276901 0.0074200139) to (21.504077 6.1417996 4.2019809) with tilt (7.3621439e-15 4.8990222e-15 -3.133567e-15) triclinic box = (0.064773956 0.011276901 0.0074200139) to (21.504077 6.1417996 4.2019809) with tilt (7.3639794e-15 4.8990222e-15 -3.133567e-15) triclinic box = (0.064773956 0.011276901 0.0074200139) to (21.504077 6.1417996 4.2019809) with tilt (7.3639794e-15 4.9002436e-15 -3.133567e-15) triclinic box = (0.064773956 0.011276901 0.0074200139) to (21.504077 6.1417996 4.2019809) with tilt (7.3639794e-15 4.9002436e-15 -3.1343483e-15) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18368391 estimated absolute RMS force accuracy = 1.7117349e-05 estimated relative force accuracy = 1.1887341e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.027436743 -13.608419 -17375.363 -14939.415 -16752.248 -0.030482347 -2.6329385e-10 1.9438399e-09 -13.608419 -17375.363 -14939.415 -16752.248 -0.030482347 -2.6329385e-10 1.9438399e-09 Loop time of 8.72e-07 on 1 procs for 0 steps with 72 atoms 229.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.72e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 209724 ave 209724 max 209724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209724 Ave neighs/atom = 2912.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064790100755182628012 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064790100755182628012 21.509436997744899145 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064790100755182628012 21.509436997744899145 y final 0.011279711672239824127 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064790100755182628012 21.509436997744899145 y final 0.011279711672239824127 6.1433304739527576643 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064790100755182628012 21.509436997744899145 y final 0.011279711672239824127 6.1433304739527576643 z final 0.0074218633099627220537 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064790100755182628012 21.509436997744899145 y final 0.011279711672239824127 6.1433304739527576643 z final 0.0074218633099627220537 4.2030282708150377147 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064790100755182628012 21.509436997744899145 y final 0.011279711672239824127 6.1433304739527576643 z final 0.0074218633099627220537 4.2030282708150377147 xy final 7.3658148897451225726e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064790100755182628012 21.509436997744899145 y final 0.011279711672239824127 6.1433304739527576643 z final 0.0074218633099627220537 4.2030282708150377147 xy final 7.3658148897451225726e-15 xz final 4.9014650249731941679e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064790100755182628012 21.509436997744899145 y final 0.011279711672239824127 6.1433304739527576643 z final 0.0074218633099627220537 4.2030282708150377147 xy final 7.3658148897451225726e-15 xz final 4.9014650249731941679e-15 yz final -3.1351295166445815328e-15 remap Changing box ... triclinic box = (0.064790101 0.011276901 0.0074200139) to (21.509437 6.1417996 4.2019809) with tilt (7.3639794e-15 4.9002436e-15 -3.1343483e-15) triclinic box = (0.064790101 0.011279712 0.0074200139) to (21.509437 6.1433305 4.2019809) with tilt (7.3639794e-15 4.9002436e-15 -3.1343483e-15) triclinic box = (0.064790101 0.011279712 0.0074218633) to (21.509437 6.1433305 4.2030283) with tilt (7.3639794e-15 4.9002436e-15 -3.1343483e-15) triclinic box = (0.064790101 0.011279712 0.0074218633) to (21.509437 6.1433305 4.2030283) with tilt (7.3658149e-15 4.9002436e-15 -3.1343483e-15) triclinic box = (0.064790101 0.011279712 0.0074218633) to (21.509437 6.1433305 4.2030283) with tilt (7.3658149e-15 4.901465e-15 -3.1343483e-15) triclinic box = (0.064790101 0.011279712 0.0074218633) to (21.509437 6.1433305 4.2030283) with tilt (7.3658149e-15 4.901465e-15 -3.1351295e-15) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18368137 estimated absolute RMS force accuracy = 1.7115907e-05 estimated relative force accuracy = 1.1886339e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.029652963 -13.608357 -18705.675 -16133.886 -18188.58 0.00013255698 4.6878429e-09 1.119941e-09 -13.608357 -18705.675 -16133.886 -18188.58 0.00013255698 4.6878429e-09 1.119941e-09 Loop time of 8.72e-07 on 1 procs for 0 steps with 72 atoms 229.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.72e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 209628 ave 209628 max 209628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209628 Ave neighs/atom = 2911.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064806245808946699727 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064806245808946699727 21.514796937191135839 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064806245808946699727 21.514796937191135839 y final 0.011282522465081152099 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064806245808946699727 21.514796937191135839 y final 0.011282522465081152099 6.1448613312849174051 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064806245808946699727 21.514796937191135839 y final 0.011282522465081152099 6.1448613312849174051 z final 0.007423712765061143623 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064806245808946699727 21.514796937191135839 y final 0.011282522465081152099 6.1448613312849174051 z final 0.007423712765061143623 4.2040756239849388365 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064806245808946699727 21.514796937191135839 y final 0.011282522465081152099 6.1448613312849174051 z final 0.007423712765061143623 4.2040756239849388365 xy final 7.3676503781303078023e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064806245808946699727 21.514796937191135839 y final 0.011282522465081152099 6.1448613312849174051 z final 0.007423712765061143623 4.2040756239849388365 xy final 7.3676503781303078023e-15 xz final 4.9026864216901083092e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064806245808946699727 21.514796937191135839 y final 0.011282522465081152099 6.1448613312849174051 z final 0.007423712765061143623 4.2040756239849388365 xy final 7.3676503781303078023e-15 xz final 4.9026864216901083092e-15 yz final -3.1359107599828935229e-15 remap Changing box ... triclinic box = (0.064806246 0.011279712 0.0074218633) to (21.514797 6.1433305 4.2030283) with tilt (7.3658149e-15 4.901465e-15 -3.1351295e-15) triclinic box = (0.064806246 0.011282522 0.0074218633) to (21.514797 6.1448613 4.2030283) with tilt (7.3658149e-15 4.901465e-15 -3.1351295e-15) triclinic box = (0.064806246 0.011282522 0.0074237128) to (21.514797 6.1448613 4.2040756) with tilt (7.3658149e-15 4.901465e-15 -3.1351295e-15) triclinic box = (0.064806246 0.011282522 0.0074237128) to (21.514797 6.1448613 4.2040756) with tilt (7.3676504e-15 4.901465e-15 -3.1351295e-15) triclinic box = (0.064806246 0.011282522 0.0074237128) to (21.514797 6.1448613 4.2040756) with tilt (7.3676504e-15 4.9026864e-15 -3.1351295e-15) triclinic box = (0.064806246 0.011282522 0.0074237128) to (21.514797 6.1448613 4.2040756) with tilt (7.3676504e-15 4.9026864e-15 -3.1359108e-15) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18367883 estimated absolute RMS force accuracy = 1.7114472e-05 estimated relative force accuracy = 1.1885343e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.031846929 -13.608287 -20028.806 -17324.692 -19614.071 -0.008212652 -6.3524986e-09 -2.2858526e-09 -13.608287 -20028.806 -17324.692 -19614.071 -0.008212652 -6.3524986e-09 -2.2858526e-09 Loop time of 1.122e-06 on 1 procs for 0 steps with 72 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.122e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 209580 ave 209580 max 209580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209580 Ave neighs/atom = 2910.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064822390862710757564 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064822390862710757564 21.520156876637368981 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064822390862710757564 21.520156876637368981 y final 0.011285333257922474867 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064822390862710757564 21.520156876637368981 y final 0.011285333257922474867 6.1463921886170744813 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064822390862710757564 21.520156876637368981 y final 0.011285333257922474867 6.1463921886170744813 z final 0.0074255622201595634577 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064822390862710757564 21.520156876637368981 y final 0.011285333257922474867 6.1463921886170744813 z final 0.0074255622201595634577 4.2051229771548399583 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064822390862710757564 21.520156876637368981 y final 0.011285333257922474867 6.1463921886170744813 z final 0.0074255622201595634577 4.2051229771548399583 xy final 7.3694858665154914543e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064822390862710757564 21.520156876637368981 y final 0.011285333257922474867 6.1463921886170744813 z final 0.0074255622201595634577 4.2051229771548399583 xy final 7.3694858665154914543e-15 xz final 4.9039078184070208728e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064822390862710757564 21.520156876637368981 y final 0.011285333257922474867 6.1463921886170744813 z final 0.0074255622201595634577 4.2051229771548399583 xy final 7.3694858665154914543e-15 xz final 4.9039078184070208728e-15 yz final -3.1366920033212047242e-15 remap Changing box ... triclinic box = (0.064822391 0.011282522 0.0074237128) to (21.520157 6.1448613 4.2040756) with tilt (7.3676504e-15 4.9026864e-15 -3.1359108e-15) triclinic box = (0.064822391 0.011285333 0.0074237128) to (21.520157 6.1463922 4.2040756) with tilt (7.3676504e-15 4.9026864e-15 -3.1359108e-15) triclinic box = (0.064822391 0.011285333 0.0074255622) to (21.520157 6.1463922 4.205123) with tilt (7.3676504e-15 4.9026864e-15 -3.1359108e-15) triclinic box = (0.064822391 0.011285333 0.0074255622) to (21.520157 6.1463922 4.205123) with tilt (7.3694859e-15 4.9026864e-15 -3.1359108e-15) triclinic box = (0.064822391 0.011285333 0.0074255622) to (21.520157 6.1463922 4.205123) with tilt (7.3694859e-15 4.9039078e-15 -3.1359108e-15) triclinic box = (0.064822391 0.011285333 0.0074255622) to (21.520157 6.1463922 4.205123) with tilt (7.3694859e-15 4.9039078e-15 -3.136692e-15) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18367628 estimated absolute RMS force accuracy = 1.7113046e-05 estimated relative force accuracy = 1.1884352e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.034036399 -13.608219 -21349.502 -18511.599 -21038.847 -0.0011476133 -3.5488517e-09 -1.5131802e-09 -13.608219 -21349.502 -18511.599 -21038.847 -0.0011476133 -3.5488517e-09 -1.5131802e-09 Loop time of 8.51e-07 on 1 procs for 0 steps with 72 atoms 235.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.51e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 209500 ave 209500 max 209500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209500 Ave neighs/atom = 2909.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064838535916474815402 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064838535916474815402 21.525516816083609228 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064838535916474815402 21.525516816083609228 y final 0.011288144050763802839 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064838535916474815402 21.525516816083609228 y final 0.011288144050763802839 6.147923045949234222 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064838535916474815402 21.525516816083609228 y final 0.011288144050763802839 6.147923045949234222 z final 0.007427411675257985027 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064838535916474815402 21.525516816083609228 y final 0.011288144050763802839 6.147923045949234222 z final 0.007427411675257985027 4.2061703303247419683 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064838535916474815402 21.525516816083609228 y final 0.011288144050763802839 6.147923045949234222 z final 0.007427411675257985027 4.2061703303247419683 xy final 7.371321354900676684e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064838535916474815402 21.525516816083609228 y final 0.011288144050763802839 6.147923045949234222 z final 0.007427411675257985027 4.2061703303247419683 xy final 7.371321354900676684e-15 xz final 4.9051292151239350141e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064838535916474815402 21.525516816083609228 y final 0.011288144050763802839 6.147923045949234222 z final 0.007427411675257985027 4.2061703303247419683 xy final 7.371321354900676684e-15 xz final 4.9051292151239350141e-15 yz final -3.1374732466595167144e-15 remap Changing box ... triclinic box = (0.064838536 0.011285333 0.0074255622) to (21.525517 6.1463922 4.205123) with tilt (7.3694859e-15 4.9039078e-15 -3.136692e-15) triclinic box = (0.064838536 0.011288144 0.0074255622) to (21.525517 6.147923 4.205123) with tilt (7.3694859e-15 4.9039078e-15 -3.136692e-15) triclinic box = (0.064838536 0.011288144 0.0074274117) to (21.525517 6.147923 4.2061703) with tilt (7.3694859e-15 4.9039078e-15 -3.136692e-15) triclinic box = (0.064838536 0.011288144 0.0074274117) to (21.525517 6.147923 4.2061703) with tilt (7.3713214e-15 4.9039078e-15 -3.136692e-15) triclinic box = (0.064838536 0.011288144 0.0074274117) to (21.525517 6.147923 4.2061703) with tilt (7.3713214e-15 4.9051292e-15 -3.136692e-15) triclinic box = (0.064838536 0.011288144 0.0074274117) to (21.525517 6.147923 4.2061703) with tilt (7.3713214e-15 4.9051292e-15 -3.1374732e-15) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18367374 estimated absolute RMS force accuracy = 1.7111627e-05 estimated relative force accuracy = 1.1883367e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.036232254 -13.608146 -22669.786 -19696.843 -22462.167 0.012843199 -1.0021405e-08 -6.682606e-10 -13.608146 -22669.786 -19696.843 -22462.167 0.012843199 -1.0021405e-08 -6.682606e-10 Loop time of 6.52e-07 on 1 procs for 0 steps with 72 atoms 153.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.52e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 209436 ave 209436 max 209436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209436 Ave neighs/atom = 2908.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064854680970238887117 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064854680970238887117 21.530876755529845923 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064854680970238887117 21.530876755529845923 y final 0.011290954843605129077 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064854680970238887117 21.530876755529845923 y final 0.011290954843605129077 6.1494539032813930746 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064854680970238887117 21.530876755529845923 y final 0.011290954843605129077 6.1494539032813930746 z final 0.0074292611303564065964 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064854680970238887117 21.530876755529845923 y final 0.011290954843605129077 6.1494539032813930746 z final 0.0074292611303564065964 4.2072176834946439783 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064854680970238887117 21.530876755529845923 y final 0.011290954843605129077 6.1494539032813930746 z final 0.0074292611303564065964 4.2072176834946439783 xy final 7.3731568432858619138e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064854680970238887117 21.530876755529845923 y final 0.011290954843605129077 6.1494539032813930746 z final 0.0074292611303564065964 4.2072176834946439783 xy final 7.3731568432858619138e-15 xz final 4.9063506118408483665e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064854680970238887117 21.530876755529845923 y final 0.011290954843605129077 6.1494539032813930746 z final 0.0074292611303564065964 4.2072176834946439783 xy final 7.3731568432858619138e-15 xz final 4.9063506118408483665e-15 yz final -3.1382544899978283101e-15 remap Changing box ... triclinic box = (0.064854681 0.011288144 0.0074274117) to (21.530877 6.147923 4.2061703) with tilt (7.3713214e-15 4.9051292e-15 -3.1374732e-15) triclinic box = (0.064854681 0.011290955 0.0074274117) to (21.530877 6.1494539 4.2061703) with tilt (7.3713214e-15 4.9051292e-15 -3.1374732e-15) triclinic box = (0.064854681 0.011290955 0.0074292611) to (21.530877 6.1494539 4.2072177) with tilt (7.3713214e-15 4.9051292e-15 -3.1374732e-15) triclinic box = (0.064854681 0.011290955 0.0074292611) to (21.530877 6.1494539 4.2072177) with tilt (7.3731568e-15 4.9051292e-15 -3.1374732e-15) triclinic box = (0.064854681 0.011290955 0.0074292611) to (21.530877 6.1494539 4.2072177) with tilt (7.3731568e-15 4.9063506e-15 -3.1374732e-15) triclinic box = (0.064854681 0.011290955 0.0074292611) to (21.530877 6.1494539 4.2072177) with tilt (7.3731568e-15 4.9063506e-15 -3.1382545e-15) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1836712 estimated absolute RMS force accuracy = 1.7110216e-05 estimated relative force accuracy = 1.1882387e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.038427545 -13.608063 -23980.639 -20874.458 -23879.545 0.022558074 8.931247e-09 3.4773326e-09 -13.608063 -23980.639 -20874.458 -23879.545 0.022558074 8.931247e-09 3.4773326e-09 Loop time of 7.71e-07 on 1 procs for 0 steps with 72 atoms 259.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 209420 ave 209420 max 209420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209420 Ave neighs/atom = 2908.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064870826024002944954 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064870826024002944954 21.536236694976079065 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064870826024002944954 21.536236694976079065 y final 0.011293765636446453579 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064870826024002944954 21.536236694976079065 y final 0.011293765636446453579 6.1509847606135510389 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064870826024002944954 21.536236694976079065 y final 0.011293765636446453579 6.1509847606135510389 z final 0.007431110585454826431 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064870826024002944954 21.536236694976079065 y final 0.011293765636446453579 6.1509847606135510389 z final 0.007431110585454826431 4.2082650366645451001 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064870826024002944954 21.536236694976079065 y final 0.011293765636446453579 6.1509847606135510389 z final 0.007431110585454826431 4.2082650366645451001 xy final 7.3749923316710455658e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064870826024002944954 21.536236694976079065 y final 0.011293765636446453579 6.1509847606135510389 z final 0.007431110585454826431 4.2082650366645451001 xy final 7.3749923316710455658e-15 xz final 4.9075720085577609301e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064870826024002944954 21.536236694976079065 y final 0.011293765636446453579 6.1509847606135510389 z final 0.007431110585454826431 4.2082650366645451001 xy final 7.3749923316710455658e-15 xz final 4.9075720085577609301e-15 yz final -3.1390357333361395114e-15 remap Changing box ... triclinic box = (0.064870826 0.011290955 0.0074292611) to (21.536237 6.1494539 4.2072177) with tilt (7.3731568e-15 4.9063506e-15 -3.1382545e-15) triclinic box = (0.064870826 0.011293766 0.0074292611) to (21.536237 6.1509848 4.2072177) with tilt (7.3731568e-15 4.9063506e-15 -3.1382545e-15) triclinic box = (0.064870826 0.011293766 0.0074311106) to (21.536237 6.1509848 4.208265) with tilt (7.3731568e-15 4.9063506e-15 -3.1382545e-15) triclinic box = (0.064870826 0.011293766 0.0074311106) to (21.536237 6.1509848 4.208265) with tilt (7.3749923e-15 4.9063506e-15 -3.1382545e-15) triclinic box = (0.064870826 0.011293766 0.0074311106) to (21.536237 6.1509848 4.208265) with tilt (7.3749923e-15 4.907572e-15 -3.1382545e-15) triclinic box = (0.064870826 0.011293766 0.0074311106) to (21.536237 6.1509848 4.208265) with tilt (7.3749923e-15 4.907572e-15 -3.1390357e-15) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18366866 estimated absolute RMS force accuracy = 1.7108812e-05 estimated relative force accuracy = 1.1881413e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.040590772 -13.607976 -25289.703 -22047.833 -25290.677 -0.0086038507 -1.1340291e-09 1.0747954e-09 -13.607976 -25289.703 -22047.833 -25290.677 -0.0086038507 -1.1340291e-09 1.0747954e-09 Loop time of 9.81e-07 on 1 procs for 0 steps with 72 atoms 305.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.81e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 209420 ave 209420 max 209420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209420 Ave neighs/atom = 2908.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064886971077767002791 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064886971077767002791 21.541596634422315759 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064886971077767002791 21.541596634422315759 y final 0.011296576429287779816 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064886971077767002791 21.541596634422315759 y final 0.011296576429287779816 6.1525156179457098915 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064886971077767002791 21.541596634422315759 y final 0.011296576429287779816 6.1525156179457098915 z final 0.0074329600405532480004 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064886971077767002791 21.541596634422315759 y final 0.011296576429287779816 6.1525156179457098915 z final 0.0074329600405532480004 4.2093123898344471101 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064886971077767002791 21.541596634422315759 y final 0.011296576429287779816 6.1525156179457098915 z final 0.0074329600405532480004 4.2093123898344471101 xy final 7.3768278200562307955e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064886971077767002791 21.541596634422315759 y final 0.011296576429287779816 6.1525156179457098915 z final 0.0074329600405532480004 4.2093123898344471101 xy final 7.3768278200562307955e-15 xz final 4.9087934052746750714e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064886971077767002791 21.541596634422315759 y final 0.011296576429287779816 6.1525156179457098915 z final 0.0074329600405532480004 4.2093123898344471101 xy final 7.3768278200562307955e-15 xz final 4.9087934052746750714e-15 yz final -3.1398169766744515015e-15 remap Changing box ... triclinic box = (0.064886971 0.011293766 0.0074311106) to (21.541597 6.1509848 4.208265) with tilt (7.3749923e-15 4.907572e-15 -3.1390357e-15) triclinic box = (0.064886971 0.011296576 0.0074311106) to (21.541597 6.1525156 4.208265) with tilt (7.3749923e-15 4.907572e-15 -3.1390357e-15) triclinic box = (0.064886971 0.011296576 0.00743296) to (21.541597 6.1525156 4.2093124) with tilt (7.3749923e-15 4.907572e-15 -3.1390357e-15) triclinic box = (0.064886971 0.011296576 0.00743296) to (21.541597 6.1525156 4.2093124) with tilt (7.3768278e-15 4.907572e-15 -3.1390357e-15) triclinic box = (0.064886971 0.011296576 0.00743296) to (21.541597 6.1525156 4.2093124) with tilt (7.3768278e-15 4.9087934e-15 -3.1390357e-15) triclinic box = (0.064886971 0.011296576 0.00743296) to (21.541597 6.1525156 4.2093124) with tilt (7.3768278e-15 4.9087934e-15 -3.139817e-15) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18366612 estimated absolute RMS force accuracy = 1.7107417e-05 estimated relative force accuracy = 1.1880444e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.042770764 -13.607892 -26595.043 -23223.648 -26698.328 0.011492207 9.2040165e-10 1.7993242e-09 -13.607892 -26595.043 -23223.648 -26698.328 0.011492207 9.2040165e-10 1.7993242e-09 Loop time of 7.12e-07 on 1 procs for 0 steps with 72 atoms 280.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.12e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 209388 ave 209388 max 209388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209388 Ave neighs/atom = 2908.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064903116131531060629 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064903116131531060629 21.546956573868548901 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064903116131531060629 21.546956573868548901 y final 0.011299387222129104319 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064903116131531060629 21.546956573868548901 y final 0.011299387222129104319 6.1540464752778678559 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064903116131531060629 21.546956573868548901 y final 0.011299387222129104319 6.1540464752778678559 z final 0.007434809495651667835 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064903116131531060629 21.546956573868548901 y final 0.011299387222129104319 6.1540464752778678559 z final 0.007434809495651667835 4.2103597430043482319 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064903116131531060629 21.546956573868548901 y final 0.011299387222129104319 6.1540464752778678559 z final 0.007434809495651667835 4.2103597430043482319 xy final 7.3786633084414128698e-15 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064903116131531060629 21.546956573868548901 y final 0.011299387222129104319 6.1540464752778678559 z final 0.007434809495651667835 4.2103597430043482319 xy final 7.3786633084414128698e-15 xz final 4.910014801991587635e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.064903116131531060629 21.546956573868548901 y final 0.011299387222129104319 6.1540464752778678559 z final 0.007434809495651667835 4.2103597430043482319 xy final 7.3786633084414128698e-15 xz final 4.910014801991587635e-15 yz final -3.1405982200127627028e-15 remap Changing box ... triclinic box = (0.064903116 0.011296576 0.00743296) to (21.546957 6.1525156 4.2093124) with tilt (7.3768278e-15 4.9087934e-15 -3.139817e-15) triclinic box = (0.064903116 0.011299387 0.00743296) to (21.546957 6.1540465 4.2093124) with tilt (7.3768278e-15 4.9087934e-15 -3.139817e-15) triclinic box = (0.064903116 0.011299387 0.0074348095) to (21.546957 6.1540465 4.2103597) with tilt (7.3768278e-15 4.9087934e-15 -3.139817e-15) triclinic box = (0.064903116 0.011299387 0.0074348095) to (21.546957 6.1540465 4.2103597) with tilt (7.3786633e-15 4.9087934e-15 -3.139817e-15) triclinic box = (0.064903116 0.011299387 0.0074348095) to (21.546957 6.1540465 4.2103597) with tilt (7.3786633e-15 4.9100148e-15 -3.139817e-15) triclinic box = (0.064903116 0.011299387 0.0074348095) to (21.546957 6.1540465 4.2103597) with tilt (7.3786633e-15 4.9100148e-15 -3.1405982e-15) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18366358 estimated absolute RMS force accuracy = 1.710603e-05 estimated relative force accuracy = 1.1879481e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.044950327 -13.607798 -27898.952 -24392.975 -28103.085 -0.013434259 2.8105133e-09 4.0874772e-09 -13.607798 -27898.952 -24392.975 -28103.085 -0.013434259 2.8105133e-09 4.0874772e-09 Loop time of 8.02e-07 on 1 procs for 0 steps with 72 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 209340 ave 209340 max 209340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209340 Ave neighs/atom = 2907.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 188.49627102576116044 found at scale 1 at step number 0 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0.064580215056249820615 $(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 0.064580215056249820615 21.439757784943832775 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 0.064580215056249820615 21.439757784943832775 y final 0.011243171365302591716 $(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 0.064580215056249820615 21.439757784943832775 y final 0.011243171365302591716 6.1234293286346952456 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 0.064580215056249820615 21.439757784943832775 y final 0.011243171365302591716 6.1234293286346952456 z final 0.0073978203936832520604 $(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 0.064580215056249820615 21.439757784943832775 y final 0.011243171365302591716 6.1234293286346952456 z final 0.0073978203936832520604 4.1894126796063169138 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 0.064580215056249820615 21.439757784943832775 y final 0.011243171365302591716 6.1234293286346952456 z final 0.0073978203936832520604 4.1894126796063169138 xy final 7.3419535407377256301e-15 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0.064580215056249820615 21.439757784943832775 y final 0.011243171365302591716 6.1234293286346952456 z final 0.0073978203936832520604 4.1894126796063169138 xy final 7.3419535407377256301e-15 xz final 4.8855868676533213752e-15 yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0.064580215056249820615 21.439757784943832775 y final 0.011243171365302591716 6.1234293286346952456 z final 0.0073978203936832520604 4.1894126796063169138 xy final 7.3419535407377256301e-15 xz final 4.8855868676533213752e-15 yz final -3.124973353246530394e-15 remap Changing box ... triclinic box = (0.064580215 0.011299387 0.0074348095) to (21.439758 6.1540465 4.2103597) with tilt (7.3786633e-15 4.9100148e-15 -3.1405982e-15) triclinic box = (0.064580215 0.011243171 0.0074348095) to (21.439758 6.1234293 4.2103597) with tilt (7.3786633e-15 4.9100148e-15 -3.1405982e-15) triclinic box = (0.064580215 0.011243171 0.0073978204) to (21.439758 6.1234293 4.1894127) with tilt (7.3786633e-15 4.9100148e-15 -3.1405982e-15) triclinic box = (0.064580215 0.011243171 0.0073978204) to (21.439758 6.1234293 4.1894127) with tilt (7.3419535e-15 4.9100148e-15 -3.1405982e-15) triclinic box = (0.064580215 0.011243171 0.0073978204) to (21.439758 6.1234293 4.1894127) with tilt (7.3419535e-15 4.8855869e-15 -3.1405982e-15) triclinic box = (0.064580215 0.011243171 0.0073978204) to (21.439758 6.1234293 4.1894127) with tilt (7.3419535e-15 4.8855869e-15 -3.1249734e-15) # 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) = 0.18371449 estimated absolute RMS force accuracy = 1.713522e-05 estimated relative force accuracy = 1.1899752e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 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) = 32.43 | 32.43 | 32.43 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0 -13.608781 -1088.2889 -302.12086 824.92092 0.00049865043 -1.5066259e-09 -1.5973767e-09 -13.608781 -1088.2889 -302.12086 824.92092 0.00049865043 -1.5066259e-09 -1.5973767e-09 148 0 -13.608782 -785.50009 -201.03477 710.20106 0.0049086578 -8.6784732e-09 -4.533871e-10 -13.608782 -785.50009 -201.03477 710.20106 0.0049086578 -8.6784732e-09 -4.533871e-10 Loop time of 0.18287 on 1 procs for 5 steps with 72 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.6087811249334 -13.6087823386439 -13.6087823386439 Force two-norm initial, final = 0.47697391 0.36757679 Force max component initial, final = 0.37114426 0.26790492 Final line search alpha, max atom move = 5.8322931e-06 1.5625e-06 Iterations, force evaluations = 5 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1716 | 0.1716 | 0.1716 | 0.0 | 93.83 Bond | 1.933e-05 | 1.933e-05 | 1.933e-05 | 0.0 | 0.01 Kspace | 0.00067856 | 0.00067856 | 0.00067856 | 0.0 | 0.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043174 | 0.0043174 | 0.0043174 | 0.0 | 2.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.473e-05 | 1.473e-05 | 1.473e-05 | 0.0 | 0.01 Other | | 0.006244 | | | 3.41 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211356 ave 211356 max 211356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211356 Ave neighs/atom = 2935.5 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) = 0.1837147 estimated absolute RMS force accuracy = 1.7135521e-05 estimated relative force accuracy = 1.1899961e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 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) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 148 0.0020222747 -13.608782 -785.54261 -201.06952 710.20119 0.0049088668 -4.7102642e-09 1.3579611e-10 -13.608782 -785.54261 -201.06952 710.20119 0.0049088668 -4.7102642e-09 1.3579611e-10 163 0.0019410319 -13.608782 -790.73258 -196.39983 710.00723 -0.013049646 -4.1609493e-09 -1.8090509e-09 -13.608782 -790.73258 -196.39983 710.00723 -0.013049646 -4.1609493e-09 -1.8090509e-09 Loop time of 0.124958 on 1 procs for 15 steps with 72 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.6087823385291 -13.608782177916 -13.6087818902576 Force two-norm initial, final = 0.011187311 0.0099459602 Force max component initial, final = 0.0020222747 0.0019410319 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 15 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12114 | 0.12114 | 0.12114 | 0.0 | 96.95 Bond | 1.1051e-05 | 1.1051e-05 | 1.1051e-05 | 0.0 | 0.01 Kspace | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030392 | 0.0030392 | 0.0030392 | 0.0 | 2.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002751 | | | 0.22 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211276 ave 211276 max 211276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211276 Ave neighs/atom = 2934.3889 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 = (21.3723720778315, 0.0, 0.0) Angstrom print "Relaxed b = (${xy_A}, ${dely_A}, 0.0) Angstrom" Relaxed b = (-4.70686904341194e-10, 6.11196723503706, 0.0) Angstrom print "Relaxed c = (${xz_A}, ${yz_A}, ${delz_A}) Angstrom" Relaxed c = (-4.85233671432983e-15, -4.13413977451821e-15, 4.18244701110709) Angstrom print "Energy per atom = ${E_eV} eV/atom" Energy per atom = -13.6087818902576 eV/atom print "======================================" ====================================== print "${delx_A}" file ${resultsfile} print "${delx_A}" file output/lammps_results0.txt 21.3723720778315 print "${dely_A}" append ${resultsfile} print "${dely_A}" append output/lammps_results0.txt 6.11196723503706 print "${delz_A}" append ${resultsfile} print "${delz_A}" append output/lammps_results0.txt 4.18244701110709 print "${xy_A}" append ${resultsfile} print "${xy_A}" append output/lammps_results0.txt -4.70686904341194e-10 print "${xz_A}" append ${resultsfile} print "${xz_A}" append output/lammps_results0.txt -4.85233671432983e-15 print "${yz_A}" append ${resultsfile} print "${yz_A}" append output/lammps_results0.txt -4.13413977451821e-15 print "${E_eV}" append ${resultsfile} print "${E_eV}" append output/lammps_results0.txt -13.6087818902576 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) = 0.1837147 estimated absolute RMS force accuracy = 1.7135521e-05 estimated relative force accuracy = 1.1899961e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 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: 0:00:03