# Initialize model boundary p p p kim init ${model} metal unit_conversion_mode kim init Sim_LAMMPS_CoreShell_MitchellFincham_1993_MgO__SM_579243392924_000 metal unit_conversion_mode #=== KIM is looking for 'Portable Models' in these directories === # 1: . # 2: /mmfs1/scratch/bwaters2/bwaters/job-2eba43f1-0ac3-482b-8e65-518b078bd7eb-007-05f2182a-5a91-4733-a9bd-2a67c47d4918/TE_486018722972_000-and-SM_579243392924_000-1709929956/staged_job_files/repository/mo # 3: /home/bwaters2/.kim-api/2.3.0+GNU.GNU.GNU.2024-03-08-19-40-46/portable-models-dir # 4: /usr/local/lib/kim-api/portable-models #=== KIM is looking for 'Simulator Models' in these directories === # 1: . # 2: /mmfs1/scratch/bwaters2/bwaters/job-2eba43f1-0ac3-482b-8e65-518b078bd7eb-007-05f2182a-5a91-4733-a9bd-2a67c47d4918/TE_486018722972_000-and-SM_579243392924_000-1709929956/staged_job_files/repository/sm # 3: /home/bwaters2/.kim-api/2.3.0+GNU.GNU.GNU.2024-03-08-19-40-46/simulator-models-dir # 4: /usr/local/lib/kim-api/simulator-models #=== BEGIN kim init ========================================== # Using KIM Simulator Model : Sim_LAMMPS_CoreShell_MitchellFincham_1993_MgO__SM_579243392924_000 # For Simulator : LAMMPS 28 Mar 2023 - Update 1 # Running on : LAMMPS 2 Aug 2023 # # Conversion factors from metal to metal: variable _u_mass internal 1.000000000000e+00 variable _u_distance internal 1.000000000000e+00 variable _u_time internal 1.000000000000e+00 variable _u_energy internal 1.000000000000e+00 variable _u_velocity internal 1.000000000000e+00 variable _u_force internal 1.000000000000e+00 variable _u_torque internal 1.000000000000e+00 variable _u_temperature internal 1.000000000000e+00 variable _u_pressure internal 1.000000000000e+00 variable _u_viscosity internal 1.000000000000e+00 variable _u_charge internal 1.000000000000e+00 variable _u_dipole internal 1.000000000000e+00 variable _u_efield internal 1.000000000000e+00 variable _u_density internal 1.000000000000e+00 # units metal neighbor 2.0 bin # Angstroms timestep 1.0e-3 # picoseconds atom_style full neigh_modify one 4000 #=== END kim init ============================================ # Read and set up geometry, topology and model print "==============================================================" ============================================================== print "Input datafile = ${datafile}" Input datafile = input0.dat print "==============================================================" ============================================================== read_data ${datafile} read_data input0.dat Reading data file ... orthogonal box = (0 0 0) to (14.5315 6.2162 4.2087) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading bond labelmap ... reading atoms ... 48 atoms scanning bonds ... 1 = max bonds/atom reading bonds ... 16 bonds Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 1 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.000 seconds read_data CPU = 0.004 seconds change_box all triclinic Changing box ... triclinic box = (0 0 0) to (14.5315 6.2162 4.2087) with tilt (0 0 0) kim interactions fixed_types #=== BEGIN kim interactions ================================== variable kim_update equal 0 variable kim_periodic equal 1 comm_modify vel yes bond_style harmonic if "${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-XXXXXXkCVElx/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 ... 16 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 ... 16 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 ... 16 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 14.531499999999999417 variable ylo_orig string $(ylo) variable ylo_orig string 0 variable yhi_orig string $(yhi) variable yhi_orig string 6.2161999999999997257 variable zlo_orig string $(zlo) variable zlo_orig string 0 variable zhi_orig string $(zhi) variable zhi_orig string 4.2087000000000003297 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 14.458842499999999376 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.458842499999999376 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 14.458842499999999376 y final 0 6.1851189999999993674 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.458842499999999376 y final 0 6.1851189999999993674 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 14.458842499999999376 y final 0 6.1851189999999993674 z final 0 4.1876565000000001149 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.458842499999999376 y final 0 6.1851189999999993674 z final 0 4.1876565000000001149 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.458842499999999376 y final 0 6.1851189999999993674 z final 0 4.1876565000000001149 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.458842499999999376 y final 0 6.1851189999999993674 z final 0 4.1876565000000001149 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (14.458842 6.2162 4.2087) with tilt (0 0 0) triclinic box = (0 0 0) to (14.458842 6.185119 4.2087) with tilt (0 0 0) triclinic box = (0 0 0) to (14.458842 6.185119 4.1876565) with tilt (0 0 0) triclinic box = (0 0 0) to (14.458842 6.185119 4.1876565) with tilt (0 0 0) triclinic box = (0 0 0) to (14.458842 6.185119 4.1876565) with tilt (0 0 0) triclinic box = (0 0 0) to (14.458842 6.185119 4.1876565) 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) = 0.18362005 estimated absolute RMS force accuracy = 1.8520356e-05 estimated relative force accuracy = 1.2861676e-06 KSpace vectors: actual max1d max3d = 28 3 171 kxmax kymax kzmax = 3 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) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.5891651 -13.595915 -28337.972 -17986.155 -23938.156 -6.4515311e-10 5.9447956e-09 2.4925298e-09 -13.595915 -28337.972 -17986.155 -23938.156 -6.4515311e-10 5.9447956e-09 2.4925298e-09 Loop time of 1.743e-06 on 1 procs for 0 steps with 48 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.743e-06 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136696 ave 136696 max 136696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136696 Ave neighs/atom = 2847.8333 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 23420.76097567665056 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 14.462475374999998579 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.462475374999998579 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 14.462475374999998579 y final 0 6.1866730499999995629 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.462475374999998579 y final 0 6.1866730499999995629 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 14.462475374999998579 y final 0 6.1866730499999995629 z final 0 4.1887086749999999924 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.462475374999998579 y final 0 6.1866730499999995629 z final 0 4.1887086749999999924 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.462475374999998579 y final 0 6.1866730499999995629 z final 0 4.1887086749999999924 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.462475374999998579 y final 0 6.1866730499999995629 z final 0 4.1887086749999999924 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (14.462475 6.185119 4.1876565) with tilt (0 0 0) triclinic box = (0 0 0) to (14.462475 6.186673 4.1876565) with tilt (0 0 0) triclinic box = (0 0 0) to (14.462475 6.186673 4.1887087) with tilt (0 0 0) triclinic box = (0 0 0) to (14.462475 6.186673 4.1887087) with tilt (0 0 0) triclinic box = (0 0 0) to (14.462475 6.186673 4.1887087) with tilt (0 0 0) triclinic box = (0 0 0) to (14.462475 6.186673 4.1887087) 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) = 0.18361749 estimated absolute RMS force accuracy = 1.8535e-05 estimated relative force accuracy = 1.2871845e-06 KSpace vectors: actual max1d max3d = 28 3 171 kxmax kymax kzmax = 3 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.5906283 -13.595828 -29650.115 -19120.243 -25363.023 6.4415164e-09 -1.5890262e-10 3.4507761e-10 -13.595828 -29650.115 -19120.243 -25363.023 6.4415164e-09 -1.5890262e-10 3.4507761e-10 Loop time of 4.6e-07 on 1 procs for 0 steps with 48 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136664 ave 136664 max 136664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136664 Ave neighs/atom = 2847.1667 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 14.466108249999999558 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.466108249999999558 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 14.466108249999999558 y final 0 6.1882270999999997585 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.466108249999999558 y final 0 6.1882270999999997585 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 14.466108249999999558 y final 0 6.1882270999999997585 z final 0 4.1897608500000007581 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.466108249999999558 y final 0 6.1882270999999997585 z final 0 4.1897608500000007581 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.466108249999999558 y final 0 6.1882270999999997585 z final 0 4.1897608500000007581 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.466108249999999558 y final 0 6.1882270999999997585 z final 0 4.1897608500000007581 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (14.466108 6.186673 4.1887087) with tilt (0 0 0) triclinic box = (0 0 0) to (14.466108 6.1882271 4.1887087) with tilt (0 0 0) triclinic box = (0 0 0) to (14.466108 6.1882271 4.1897609) with tilt (0 0 0) triclinic box = (0 0 0) to (14.466108 6.1882271 4.1897609) with tilt (0 0 0) triclinic box = (0 0 0) to (14.466108 6.1882271 4.1897609) with tilt (0 0 0) triclinic box = (0 0 0) to (14.466108 6.1882271 4.1897609) 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) = 0.18361492 estimated absolute RMS force accuracy = 1.8549809e-05 estimated relative force accuracy = 1.288213e-06 KSpace vectors: actual max1d max3d = 28 3 171 kxmax kymax kzmax = 3 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.5920822 -13.595737 -30956.593 -20249.927 -26781.514 -2.8850952e-09 5.0247329e-10 -8.6142064e-11 -13.595737 -30956.593 -20249.927 -26781.514 -2.8850952e-09 5.0247329e-10 -8.6142064e-11 Loop time of 6.72e-07 on 1 procs for 0 steps with 48 atoms 148.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136664 ave 136664 max 136664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136664 Ave neighs/atom = 2847.1667 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 14.469741125000000537 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.469741125000000537 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 14.469741125000000537 y final 0 6.189781149999999954 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.469741125000000537 y final 0 6.189781149999999954 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 14.469741125000000537 y final 0 6.189781149999999954 z final 0 4.1908130250000006356 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.469741125000000537 y final 0 6.189781149999999954 z final 0 4.1908130250000006356 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.469741125000000537 y final 0 6.189781149999999954 z final 0 4.1908130250000006356 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.469741125000000537 y final 0 6.189781149999999954 z final 0 4.1908130250000006356 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (14.469741 6.1882271 4.1897609) with tilt (0 0 0) triclinic box = (0 0 0) to (14.469741 6.1897811 4.1897609) with tilt (0 0 0) triclinic box = (0 0 0) to (14.469741 6.1897811 4.190813) with tilt (0 0 0) triclinic box = (0 0 0) to (14.469741 6.1897811 4.190813) with tilt (0 0 0) triclinic box = (0 0 0) to (14.469741 6.1897811 4.190813) with tilt (0 0 0) triclinic box = (0 0 0) to (14.469741 6.1897811 4.190813) 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) = 0.18361236 estimated absolute RMS force accuracy = 1.8564786e-05 estimated relative force accuracy = 1.2892531e-06 KSpace vectors: actual max1d max3d = 28 3 171 kxmax kymax kzmax = 3 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.5935381 -13.595639 -32257.992 -21375.727 -28196.177 -6.2365425e-09 8.7849524e-09 3.6986106e-09 -13.595639 -32257.992 -21375.727 -28196.177 -6.2365425e-09 8.7849524e-09 3.6986106e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 48 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136664 ave 136664 max 136664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136664 Ave neighs/atom = 2847.1667 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 14.473373999999999739 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.473373999999999739 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 14.473373999999999739 y final 0 6.1913351999999992614 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.473373999999999739 y final 0 6.1913351999999992614 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 14.473373999999999739 y final 0 6.1913351999999992614 z final 0 4.1918652000000005131 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.473373999999999739 y final 0 6.1913351999999992614 z final 0 4.1918652000000005131 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.473373999999999739 y final 0 6.1913351999999992614 z final 0 4.1918652000000005131 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.473373999999999739 y final 0 6.1913351999999992614 z final 0 4.1918652000000005131 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (14.473374 6.1897811 4.190813) with tilt (0 0 0) triclinic box = (0 0 0) to (14.473374 6.1913352 4.190813) with tilt (0 0 0) triclinic box = (0 0 0) to (14.473374 6.1913352 4.1918652) with tilt (0 0 0) triclinic box = (0 0 0) to (14.473374 6.1913352 4.1918652) with tilt (0 0 0) triclinic box = (0 0 0) to (14.473374 6.1913352 4.1918652) with tilt (0 0 0) triclinic box = (0 0 0) to (14.473374 6.1913352 4.1918652) 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) = 0.1836098 estimated absolute RMS force accuracy = 1.8579932e-05 estimated relative force accuracy = 1.2903049e-06 KSpace vectors: actual max1d max3d = 28 3 171 kxmax kymax kzmax = 3 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.5949844 -13.595532 -33555.927 -22494.54 -29603.322 5.08407e-09 -5.3211032e-09 -3.0680331e-09 -13.595532 -33555.927 -22494.54 -29603.322 5.08407e-09 -5.3211032e-09 -3.0680331e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 48 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136568 ave 136568 max 136568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136568 Ave neighs/atom = 2845.1667 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 14.477006874999998942 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.477006874999998942 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 14.477006874999998942 y final 0 6.192889249999999457 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.477006874999998942 y final 0 6.192889249999999457 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 14.477006874999998942 y final 0 6.192889249999999457 z final 0 4.1929173750000003906 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.477006874999998942 y final 0 6.192889249999999457 z final 0 4.1929173750000003906 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.477006874999998942 y final 0 6.192889249999999457 z final 0 4.1929173750000003906 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.477006874999998942 y final 0 6.192889249999999457 z final 0 4.1929173750000003906 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (14.477007 6.1913352 4.1918652) with tilt (0 0 0) triclinic box = (0 0 0) to (14.477007 6.1928892 4.1918652) with tilt (0 0 0) triclinic box = (0 0 0) to (14.477007 6.1928892 4.1929174) with tilt (0 0 0) triclinic box = (0 0 0) to (14.477007 6.1928892 4.1929174) with tilt (0 0 0) triclinic box = (0 0 0) to (14.477007 6.1928892 4.1929174) with tilt (0 0 0) triclinic box = (0 0 0) to (14.477007 6.1928892 4.1929174) 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) = 0.18360723 estimated absolute RMS force accuracy = 1.8595248e-05 estimated relative force accuracy = 1.2913685e-06 KSpace vectors: actual max1d max3d = 28 3 171 kxmax kymax kzmax = 3 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.5964312 -13.595428 -34852.126 -23614.006 -31007.429 -3.0357347e-09 -1.1077286e-09 -1.237903e-09 -13.595428 -34852.126 -23614.006 -31007.429 -3.0357347e-09 -1.1077286e-09 -1.237903e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 48 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136384 ave 136384 max 136384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136384 Ave neighs/atom = 2841.3333 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 14.480639749999999921 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.480639749999999921 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 14.480639749999999921 y final 0 6.1944432999999996525 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.480639749999999921 y final 0 6.1944432999999996525 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 14.480639749999999921 y final 0 6.1944432999999996525 z final 0 4.1939695500000002681 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.480639749999999921 y final 0 6.1944432999999996525 z final 0 4.1939695500000002681 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.480639749999999921 y final 0 6.1944432999999996525 z final 0 4.1939695500000002681 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.480639749999999921 y final 0 6.1944432999999996525 z final 0 4.1939695500000002681 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (14.48064 6.1928892 4.1929174) with tilt (0 0 0) triclinic box = (0 0 0) to (14.48064 6.1944433 4.1929174) with tilt (0 0 0) triclinic box = (0 0 0) to (14.48064 6.1944433 4.1939696) with tilt (0 0 0) triclinic box = (0 0 0) to (14.48064 6.1944433 4.1939696) with tilt (0 0 0) triclinic box = (0 0 0) to (14.48064 6.1944433 4.1939696) with tilt (0 0 0) triclinic box = (0 0 0) to (14.48064 6.1944433 4.1939696) 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) = 0.18360467 estimated absolute RMS force accuracy = 1.8610736e-05 estimated relative force accuracy = 1.2924441e-06 KSpace vectors: actual max1d max3d = 28 3 171 kxmax kymax kzmax = 3 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.5978699 -13.595313 -36140.218 -24729.845 -32408.112 3.4440316e-09 -8.593984e-09 -4.0012645e-09 -13.595313 -36140.218 -24729.845 -32408.112 3.4440316e-09 -8.593984e-09 -4.0012645e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 48 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136352 ave 136352 max 136352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136352 Ave neighs/atom = 2840.6667 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 14.484272624999999124 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.484272624999999124 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 14.484272624999999124 y final 0 6.1959973499999998481 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.484272624999999124 y final 0 6.1959973499999998481 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 14.484272624999999124 y final 0 6.1959973499999998481 z final 0 4.1950217250000001457 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.484272624999999124 y final 0 6.1959973499999998481 z final 0 4.1950217250000001457 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.484272624999999124 y final 0 6.1959973499999998481 z final 0 4.1950217250000001457 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.484272624999999124 y final 0 6.1959973499999998481 z final 0 4.1950217250000001457 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (14.484273 6.1944433 4.1939696) with tilt (0 0 0) triclinic box = (0 0 0) to (14.484273 6.1959973 4.1939696) with tilt (0 0 0) triclinic box = (0 0 0) to (14.484273 6.1959973 4.1950217) with tilt (0 0 0) triclinic box = (0 0 0) to (14.484273 6.1959973 4.1950217) with tilt (0 0 0) triclinic box = (0 0 0) to (14.484273 6.1959973 4.1950217) with tilt (0 0 0) triclinic box = (0 0 0) to (14.484273 6.1959973 4.1950217) 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) = 0.18360211 estimated absolute RMS force accuracy = 1.8626396e-05 estimated relative force accuracy = 1.2935316e-06 KSpace vectors: actual max1d max3d = 28 3 171 kxmax kymax kzmax = 3 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.5993086 -13.595197 -37424.472 -25840.239 -33803.751 7.9964366e-10 3.2083445e-09 1.1855603e-09 -13.595197 -37424.472 -25840.239 -33803.751 7.9964366e-10 3.2083445e-09 1.1855603e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 48 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136312 ave 136312 max 136312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136312 Ave neighs/atom = 2839.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.487905500000000103 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.487905500000000103 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 14.487905500000000103 y final 0 6.1975514000000000436 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.487905500000000103 y final 0 6.1975514000000000436 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 14.487905500000000103 y final 0 6.1975514000000000436 z final 0 4.1960739000000000232 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.487905500000000103 y final 0 6.1975514000000000436 z final 0 4.1960739000000000232 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.487905500000000103 y final 0 6.1975514000000000436 z final 0 4.1960739000000000232 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.487905500000000103 y final 0 6.1975514000000000436 z final 0 4.1960739000000000232 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (14.487906 6.1959973 4.1950217) with tilt (0 0 0) triclinic box = (0 0 0) to (14.487906 6.1975514 4.1950217) with tilt (0 0 0) triclinic box = (0 0 0) to (14.487906 6.1975514 4.1960739) with tilt (0 0 0) triclinic box = (0 0 0) to (14.487906 6.1975514 4.1960739) with tilt (0 0 0) triclinic box = (0 0 0) to (14.487906 6.1975514 4.1960739) with tilt (0 0 0) triclinic box = (0 0 0) to (14.487906 6.1975514 4.1960739) 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) = 0.18359955 estimated absolute RMS force accuracy = 1.8642231e-05 estimated relative force accuracy = 1.2946313e-06 KSpace vectors: actual max1d max3d = 27 3 171 kxmax kymax kzmax = 3 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6007482 -13.595073 -38707.573 -26947.93 -35193.953 -1.2052756e-08 -3.443923e-09 -1.9068339e-09 -13.595073 -38707.573 -26947.93 -35193.953 -1.2052756e-08 -3.443923e-09 -1.9068339e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 48 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136248 ave 136248 max 136248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136248 Ave neighs/atom = 2838.5 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 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.491538374999999306 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.491538374999999306 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 14.491538374999999306 y final 0 6.199105449999999351 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.491538374999999306 y final 0 6.199105449999999351 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 14.491538374999999306 y final 0 6.199105449999999351 z final 0 4.1971260749999999007 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.491538374999999306 y final 0 6.199105449999999351 z final 0 4.1971260749999999007 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.491538374999999306 y final 0 6.199105449999999351 z final 0 4.1971260749999999007 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.491538374999999306 y final 0 6.199105449999999351 z final 0 4.1971260749999999007 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (14.491538 6.1975514 4.1960739) with tilt (0 0 0) triclinic box = (0 0 0) to (14.491538 6.1991054 4.1960739) with tilt (0 0 0) triclinic box = (0 0 0) to (14.491538 6.1991054 4.1971261) with tilt (0 0 0) triclinic box = (0 0 0) to (14.491538 6.1991054 4.1971261) with tilt (0 0 0) triclinic box = (0 0 0) to (14.491538 6.1991054 4.1971261) with tilt (0 0 0) triclinic box = (0 0 0) to (14.491538 6.1991054 4.1971261) 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) = 0.18359699 estimated absolute RMS force accuracy = 1.8658241e-05 estimated relative force accuracy = 1.2957431e-06 KSpace vectors: actual max1d max3d = 27 3 171 kxmax kymax kzmax = 3 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6021686 -13.594949 -39985.799 -28053.085 -36582.525 -3.3522381e-09 -2.1172328e-09 -1.1818952e-09 -13.594949 -39985.799 -28053.085 -36582.525 -3.3522381e-09 -2.1172328e-09 -1.1818952e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 48 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136232 ave 136232 max 136232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136232 Ave neighs/atom = 2838.1667 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 14.495171250000000285 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.495171250000000285 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 14.495171250000000285 y final 0 6.2006595000000004347 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.495171250000000285 y final 0 6.2006595000000004347 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 14.495171250000000285 y final 0 6.2006595000000004347 z final 0 4.1981782500000006664 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.495171250000000285 y final 0 6.2006595000000004347 z final 0 4.1981782500000006664 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.495171250000000285 y final 0 6.2006595000000004347 z final 0 4.1981782500000006664 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.495171250000000285 y final 0 6.2006595000000004347 z final 0 4.1981782500000006664 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (14.495171 6.1991054 4.1971261) with tilt (0 0 0) triclinic box = (0 0 0) to (14.495171 6.2006595 4.1971261) with tilt (0 0 0) triclinic box = (0 0 0) to (14.495171 6.2006595 4.1981783) with tilt (0 0 0) triclinic box = (0 0 0) to (14.495171 6.2006595 4.1981783) with tilt (0 0 0) triclinic box = (0 0 0) to (14.495171 6.2006595 4.1981783) with tilt (0 0 0) triclinic box = (0 0 0) to (14.495171 6.2006595 4.1981783) 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) = 0.18359443 estimated absolute RMS force accuracy = 1.8674428e-05 estimated relative force accuracy = 1.2968673e-06 KSpace vectors: actual max1d max3d = 28 3 171 kxmax kymax kzmax = 3 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.603593 -13.594817 -41258.599 -29154.381 -37967.152 1.0233049e-09 7.5713161e-09 2.1020317e-09 -13.594817 -41258.599 -29154.381 -37967.152 1.0233049e-09 7.5713161e-09 2.1020317e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 48 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136168 ave 136168 max 136168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136168 Ave neighs/atom = 2836.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.498804124999999487 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.498804124999999487 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 14.498804124999999487 y final 0 6.2022135499999997421 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.498804124999999487 y final 0 6.2022135499999997421 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 14.498804124999999487 y final 0 6.2022135499999997421 z final 0 4.1992304250000005439 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.498804124999999487 y final 0 6.2022135499999997421 z final 0 4.1992304250000005439 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.498804124999999487 y final 0 6.2022135499999997421 z final 0 4.1992304250000005439 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.498804124999999487 y final 0 6.2022135499999997421 z final 0 4.1992304250000005439 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (14.498804 6.2006595 4.1981783) with tilt (0 0 0) triclinic box = (0 0 0) to (14.498804 6.2022135 4.1981783) with tilt (0 0 0) triclinic box = (0 0 0) to (14.498804 6.2022135 4.1992304) with tilt (0 0 0) triclinic box = (0 0 0) to (14.498804 6.2022135 4.1992304) with tilt (0 0 0) triclinic box = (0 0 0) to (14.498804 6.2022135 4.1992304) with tilt (0 0 0) triclinic box = (0 0 0) to (14.498804 6.2022135 4.1992304) 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) = 0.18359187 estimated absolute RMS force accuracy = 1.8690794e-05 estimated relative force accuracy = 1.2980038e-06 KSpace vectors: actual max1d max3d = 28 3 171 kxmax kymax kzmax = 3 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6050137 -13.594682 -42528.93 -30252.113 -39345.843 -4.1209018e-10 -4.0543235e-09 -1.3154223e-09 -13.594682 -42528.93 -30252.113 -39345.843 -4.1209018e-10 -4.0543235e-09 -1.3154223e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 48 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136088 ave 136088 max 136088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136088 Ave neighs/atom = 2835.1667 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 14.50243699999999869 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.50243699999999869 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 14.50243699999999869 y final 0 6.2037675999999999377 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.50243699999999869 y final 0 6.2037675999999999377 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 14.50243699999999869 y final 0 6.2037675999999999377 z final 0 4.2002826000000004214 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.50243699999999869 y final 0 6.2037675999999999377 z final 0 4.2002826000000004214 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.50243699999999869 y final 0 6.2037675999999999377 z final 0 4.2002826000000004214 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.50243699999999869 y final 0 6.2037675999999999377 z final 0 4.2002826000000004214 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (14.502437 6.2022135 4.1992304) with tilt (0 0 0) triclinic box = (0 0 0) to (14.502437 6.2037676 4.1992304) with tilt (0 0 0) triclinic box = (0 0 0) to (14.502437 6.2037676 4.2002826) with tilt (0 0 0) triclinic box = (0 0 0) to (14.502437 6.2037676 4.2002826) with tilt (0 0 0) triclinic box = (0 0 0) to (14.502437 6.2037676 4.2002826) with tilt (0 0 0) triclinic box = (0 0 0) to (14.502437 6.2037676 4.2002826) 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) = 0.18358931 estimated absolute RMS force accuracy = 1.870734e-05 estimated relative force accuracy = 1.2991529e-06 KSpace vectors: actual max1d max3d = 28 3 171 kxmax kymax kzmax = 3 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6064292 -13.594542 -43797.63 -31344.474 -40719.67 -2.4152746e-09 -4.7253998e-09 -8.8006412e-10 -13.594542 -43797.63 -31344.474 -40719.67 -2.4152746e-09 -4.7253998e-09 -8.8006412e-10 Loop time of 4.5e-07 on 1 procs for 0 steps with 48 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136040 ave 136040 max 136040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136040 Ave neighs/atom = 2834.1667 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 14.506069874999999669 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.506069874999999669 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 14.506069874999999669 y final 0 6.205321649999999245 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.506069874999999669 y final 0 6.205321649999999245 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 14.506069874999999669 y final 0 6.205321649999999245 z final 0 4.2013347750000002989 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.506069874999999669 y final 0 6.205321649999999245 z final 0 4.2013347750000002989 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.506069874999999669 y final 0 6.205321649999999245 z final 0 4.2013347750000002989 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.506069874999999669 y final 0 6.205321649999999245 z final 0 4.2013347750000002989 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (14.50607 6.2037676 4.2002826) with tilt (0 0 0) triclinic box = (0 0 0) to (14.50607 6.2053216 4.2002826) with tilt (0 0 0) triclinic box = (0 0 0) to (14.50607 6.2053216 4.2013348) with tilt (0 0 0) triclinic box = (0 0 0) to (14.50607 6.2053216 4.2013348) with tilt (0 0 0) triclinic box = (0 0 0) to (14.50607 6.2053216 4.2013348) with tilt (0 0 0) triclinic box = (0 0 0) to (14.50607 6.2053216 4.2013348) 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) = 0.18358675 estimated absolute RMS force accuracy = 1.8724068e-05 estimated relative force accuracy = 1.3003145e-06 KSpace vectors: actual max1d max3d = 28 3 171 kxmax kymax kzmax = 3 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6078413 -13.5944 -45059.289 -32434.915 -42092.118 7.3375273e-12 1.6961567e-09 1.0776791e-09 -13.5944 -45059.289 -32434.915 -42092.118 7.3375273e-12 1.6961567e-09 1.0776791e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 48 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136000 ave 136000 max 136000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136000 Ave neighs/atom = 2833.3333 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 14.509702750000000648 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.509702750000000648 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 14.509702750000000648 y final 0 6.2068757000000003288 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.509702750000000648 y final 0 6.2068757000000003288 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 14.509702750000000648 y final 0 6.2068757000000003288 z final 0 4.2023869500000001764 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.509702750000000648 y final 0 6.2068757000000003288 z final 0 4.2023869500000001764 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.509702750000000648 y final 0 6.2068757000000003288 z final 0 4.2023869500000001764 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.509702750000000648 y final 0 6.2068757000000003288 z final 0 4.2023869500000001764 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (14.509703 6.2053216 4.2013348) with tilt (0 0 0) triclinic box = (0 0 0) to (14.509703 6.2068757 4.2013348) with tilt (0 0 0) triclinic box = (0 0 0) to (14.509703 6.2068757 4.202387) with tilt (0 0 0) triclinic box = (0 0 0) to (14.509703 6.2068757 4.202387) with tilt (0 0 0) triclinic box = (0 0 0) to (14.509703 6.2068757 4.202387) with tilt (0 0 0) triclinic box = (0 0 0) to (14.509703 6.2068757 4.202387) 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) = 0.1835842 estimated absolute RMS force accuracy = 1.8740978e-05 estimated relative force accuracy = 1.3014889e-06 KSpace vectors: actual max1d max3d = 27 3 171 kxmax kymax kzmax = 3 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6092353 -13.594246 -46316.75 -33521.851 -43457.307 2.2299641e-09 3.7932898e-09 1.1134295e-09 -13.594246 -46316.75 -33521.851 -43457.307 2.2299641e-09 3.7932898e-09 1.1134295e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 48 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135872 ave 135872 max 135872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135872 Ave neighs/atom = 2830.6667 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 14.513335624999999851 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.513335624999999851 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 14.513335624999999851 y final 0 6.2084297499999996361 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.513335624999999851 y final 0 6.2084297499999996361 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 14.513335624999999851 y final 0 6.2084297499999996361 z final 0 4.2034391250000000539 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.513335624999999851 y final 0 6.2084297499999996361 z final 0 4.2034391250000000539 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.513335624999999851 y final 0 6.2084297499999996361 z final 0 4.2034391250000000539 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.513335624999999851 y final 0 6.2084297499999996361 z final 0 4.2034391250000000539 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (14.513336 6.2068757 4.202387) with tilt (0 0 0) triclinic box = (0 0 0) to (14.513336 6.2084297 4.202387) with tilt (0 0 0) triclinic box = (0 0 0) to (14.513336 6.2084297 4.2034391) with tilt (0 0 0) triclinic box = (0 0 0) to (14.513336 6.2084297 4.2034391) with tilt (0 0 0) triclinic box = (0 0 0) to (14.513336 6.2084297 4.2034391) with tilt (0 0 0) triclinic box = (0 0 0) to (14.513336 6.2084297 4.2034391) 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) = 0.18358164 estimated absolute RMS force accuracy = 1.8758072e-05 estimated relative force accuracy = 1.302676e-06 KSpace vectors: actual max1d max3d = 28 3 171 kxmax kymax kzmax = 3 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.61064 -13.594091 -47571.986 -34603.407 -44816.669 3.7335644e-10 -4.9165355e-09 -2.2016635e-09 -13.594091 -47571.986 -34603.407 -44816.669 3.7335644e-10 -4.9165355e-09 -2.2016635e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 48 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135776 ave 135776 max 135776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135776 Ave neighs/atom = 2828.6667 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 14.516968499999999054 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.516968499999999054 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 14.516968499999999054 y final 0 6.2099837999999998317 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.516968499999999054 y final 0 6.2099837999999998317 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 14.516968499999999054 y final 0 6.2099837999999998317 z final 0 4.2044912999999999315 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.516968499999999054 y final 0 6.2099837999999998317 z final 0 4.2044912999999999315 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.516968499999999054 y final 0 6.2099837999999998317 z final 0 4.2044912999999999315 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.516968499999999054 y final 0 6.2099837999999998317 z final 0 4.2044912999999999315 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (14.516968 6.2084297 4.2034391) with tilt (0 0 0) triclinic box = (0 0 0) to (14.516968 6.2099838 4.2034391) with tilt (0 0 0) triclinic box = (0 0 0) to (14.516968 6.2099838 4.2044913) with tilt (0 0 0) triclinic box = (0 0 0) to (14.516968 6.2099838 4.2044913) with tilt (0 0 0) triclinic box = (0 0 0) to (14.516968 6.2099838 4.2044913) with tilt (0 0 0) triclinic box = (0 0 0) to (14.516968 6.2099838 4.2044913) 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) = 0.18357908 estimated absolute RMS force accuracy = 1.8775352e-05 estimated relative force accuracy = 1.303876e-06 KSpace vectors: actual max1d max3d = 27 3 171 kxmax kymax kzmax = 3 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6120388 -13.593937 -48823.733 -35684.236 -46174.255 -4.2327745e-09 4.9719717e-09 2.4252073e-09 -13.593937 -48823.733 -35684.236 -46174.255 -4.2327745e-09 4.9719717e-09 2.4252073e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 48 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135692 ave 135692 max 135692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135692 Ave neighs/atom = 2826.9167 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.520601374999998256 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.520601374999998256 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 14.520601374999998256 y final 0 6.2115378499999991391 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.520601374999998256 y final 0 6.2115378499999991391 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 14.520601374999998256 y final 0 6.2115378499999991391 z final 0 4.205543474999999809 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.520601374999998256 y final 0 6.2115378499999991391 z final 0 4.205543474999999809 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.520601374999998256 y final 0 6.2115378499999991391 z final 0 4.205543474999999809 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.520601374999998256 y final 0 6.2115378499999991391 z final 0 4.205543474999999809 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (14.520601 6.2099838 4.2044913) with tilt (0 0 0) triclinic box = (0 0 0) to (14.520601 6.2115378 4.2044913) with tilt (0 0 0) triclinic box = (0 0 0) to (14.520601 6.2115378 4.2055435) with tilt (0 0 0) triclinic box = (0 0 0) to (14.520601 6.2115378 4.2055435) with tilt (0 0 0) triclinic box = (0 0 0) to (14.520601 6.2115378 4.2055435) with tilt (0 0 0) triclinic box = (0 0 0) to (14.520601 6.2115378 4.2055435) 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) = 0.18357653 estimated absolute RMS force accuracy = 1.8792819e-05 estimated relative force accuracy = 1.3050891e-06 KSpace vectors: actual max1d max3d = 28 3 171 kxmax kymax kzmax = 3 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6134299 -13.59377 -50069.455 -36760.82 -47525.486 -2.8823687e-09 3.9261725e-09 1.9153322e-09 -13.59377 -50069.455 -36760.82 -47525.486 -2.8823687e-09 3.9261725e-09 1.9153322e-09 Loop time of 5.71e-07 on 1 procs for 0 steps with 48 atoms 350.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135596 ave 135596 max 135596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135596 Ave neighs/atom = 2824.9167 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.524234250000001012 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.524234250000001012 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 14.524234250000001012 y final 0 6.2130919000000002228 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.524234250000001012 y final 0 6.2130919000000002228 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 14.524234250000001012 y final 0 6.2130919000000002228 z final 0 4.2065956500000005747 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.524234250000001012 y final 0 6.2130919000000002228 z final 0 4.2065956500000005747 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.524234250000001012 y final 0 6.2130919000000002228 z final 0 4.2065956500000005747 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.524234250000001012 y final 0 6.2130919000000002228 z final 0 4.2065956500000005747 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (14.524234 6.2115378 4.2055435) with tilt (0 0 0) triclinic box = (0 0 0) to (14.524234 6.2130919 4.2055435) with tilt (0 0 0) triclinic box = (0 0 0) to (14.524234 6.2130919 4.2065957) with tilt (0 0 0) triclinic box = (0 0 0) to (14.524234 6.2130919 4.2065957) with tilt (0 0 0) triclinic box = (0 0 0) to (14.524234 6.2130919 4.2065957) with tilt (0 0 0) triclinic box = (0 0 0) to (14.524234 6.2130919 4.2065957) 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) = 0.18357397 estimated absolute RMS force accuracy = 1.8810475e-05 estimated relative force accuracy = 1.3063152e-06 KSpace vectors: actual max1d max3d = 28 3 171 kxmax kymax kzmax = 3 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6148187 -13.5936 -51311.315 -37832.766 -48872.766 -3.1385892e-09 -8.3732105e-09 -1.9422456e-09 -13.5936 -51311.315 -37832.766 -48872.766 -3.1385892e-09 -8.3732105e-09 -1.9422456e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 48 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135532 ave 135532 max 135532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135532 Ave neighs/atom = 2823.5833 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.527867125000000215 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.527867125000000215 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 14.527867125000000215 y final 0 6.2146459499999995302 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.527867125000000215 y final 0 6.2146459499999995302 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 14.527867125000000215 y final 0 6.2146459499999995302 z final 0 4.2076478250000004522 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.527867125000000215 y final 0 6.2146459499999995302 z final 0 4.2076478250000004522 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.527867125000000215 y final 0 6.2146459499999995302 z final 0 4.2076478250000004522 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.527867125000000215 y final 0 6.2146459499999995302 z final 0 4.2076478250000004522 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (14.527867 6.2130919 4.2065957) with tilt (0 0 0) triclinic box = (0 0 0) to (14.527867 6.2146459 4.2065957) with tilt (0 0 0) triclinic box = (0 0 0) to (14.527867 6.2146459 4.2076478) with tilt (0 0 0) triclinic box = (0 0 0) to (14.527867 6.2146459 4.2076478) with tilt (0 0 0) triclinic box = (0 0 0) to (14.527867 6.2146459 4.2076478) with tilt (0 0 0) triclinic box = (0 0 0) to (14.527867 6.2146459 4.2076478) 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) = 0.18357142 estimated absolute RMS force accuracy = 1.8828321e-05 estimated relative force accuracy = 1.3075545e-06 KSpace vectors: actual max1d max3d = 28 3 171 kxmax kymax kzmax = 3 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6162062 -13.59343 -52550.224 -38903.091 -50216.077 -9.0875778e-10 1.6576707e-08 6.3099879e-09 -13.59343 -52550.224 -38903.091 -50216.077 -9.0875778e-10 1.6576707e-08 6.3099879e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 48 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135468 ave 135468 max 135468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135468 Ave neighs/atom = 2822.25 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.531499999999999417 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.531499999999999417 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 14.531499999999999417 y final 0 6.2161999999999997257 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.531499999999999417 y final 0 6.2161999999999997257 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 14.531499999999999417 y final 0 6.2161999999999997257 z final 0 4.2087000000000003297 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.531499999999999417 y final 0 6.2161999999999997257 z final 0 4.2087000000000003297 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.531499999999999417 y final 0 6.2161999999999997257 z final 0 4.2087000000000003297 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.531499999999999417 y final 0 6.2161999999999997257 z final 0 4.2087000000000003297 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (14.5315 6.2146459 4.2076478) with tilt (0 0 0) triclinic box = (0 0 0) to (14.5315 6.2162 4.2076478) with tilt (0 0 0) triclinic box = (0 0 0) to (14.5315 6.2162 4.2087) with tilt (0 0 0) triclinic box = (0 0 0) to (14.5315 6.2162 4.2087) with tilt (0 0 0) triclinic box = (0 0 0) to (14.5315 6.2162 4.2087) with tilt (0 0 0) triclinic box = (0 0 0) to (14.5315 6.2162 4.2087) 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) = 0.18356886 estimated absolute RMS force accuracy = 1.8846359e-05 estimated relative force accuracy = 1.3088072e-06 KSpace vectors: actual max1d max3d = 28 3 171 kxmax kymax kzmax = 3 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6175808 -13.593255 -53786.224 -39969.021 -51555.074 -1.6468897e-09 -3.9970342e-09 -7.9854869e-10 -13.593255 -53786.224 -39969.021 -51555.074 -1.6468897e-09 -3.9970342e-09 -7.9854869e-10 Loop time of 4.3e-07 on 1 procs for 0 steps with 48 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135340 ave 135340 max 135340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135340 Ave neighs/atom = 2819.5833 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.535132875000000396 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.535132875000000396 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 14.535132875000000396 y final 0 6.2177540499999999213 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.535132875000000396 y final 0 6.2177540499999999213 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 14.535132875000000396 y final 0 6.2177540499999999213 z final 0 4.2097521750000010954 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.535132875000000396 y final 0 6.2177540499999999213 z final 0 4.2097521750000010954 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.535132875000000396 y final 0 6.2177540499999999213 z final 0 4.2097521750000010954 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.535132875000000396 y final 0 6.2177540499999999213 z final 0 4.2097521750000010954 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (14.535133 6.2162 4.2087) with tilt (0 0 0) triclinic box = (0 0 0) to (14.535133 6.217754 4.2087) with tilt (0 0 0) triclinic box = (0 0 0) to (14.535133 6.217754 4.2097522) with tilt (0 0 0) triclinic box = (0 0 0) to (14.535133 6.217754 4.2097522) with tilt (0 0 0) triclinic box = (0 0 0) to (14.535133 6.217754 4.2097522) with tilt (0 0 0) triclinic box = (0 0 0) to (14.535133 6.217754 4.2097522) 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) = 0.18356631 estimated absolute RMS force accuracy = 1.886459e-05 estimated relative force accuracy = 1.3100732e-06 KSpace vectors: actual max1d max3d = 28 3 171 kxmax kymax kzmax = 3 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.618954 -13.593069 -55015.592 -41029.247 -52888.482 -2.0139546e-09 3.1126042e-09 7.5382308e-10 -13.593069 -55015.592 -41029.247 -52888.482 -2.0139546e-09 3.1126042e-09 7.5382308e-10 Loop time of 4.51e-07 on 1 procs for 0 steps with 48 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135260 ave 135260 max 135260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135260 Ave neighs/atom = 2817.9167 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.538765749999997823 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.538765749999997823 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 14.538765749999997823 y final 0 6.2193080999999992287 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.538765749999997823 y final 0 6.2193080999999992287 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 14.538765749999997823 y final 0 6.2193080999999992287 z final 0 4.2108043500000000847 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.538765749999997823 y final 0 6.2193080999999992287 z final 0 4.2108043500000000847 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.538765749999997823 y final 0 6.2193080999999992287 z final 0 4.2108043500000000847 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.538765749999997823 y final 0 6.2193080999999992287 z final 0 4.2108043500000000847 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (14.538766 6.217754 4.2097522) with tilt (0 0 0) triclinic box = (0 0 0) to (14.538766 6.2193081 4.2097522) with tilt (0 0 0) triclinic box = (0 0 0) to (14.538766 6.2193081 4.2108044) with tilt (0 0 0) triclinic box = (0 0 0) to (14.538766 6.2193081 4.2108044) with tilt (0 0 0) triclinic box = (0 0 0) to (14.538766 6.2193081 4.2108044) with tilt (0 0 0) triclinic box = (0 0 0) to (14.538766 6.2193081 4.2108044) 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) = 0.18356376 estimated absolute RMS force accuracy = 1.8883015e-05 estimated relative force accuracy = 1.3113528e-06 KSpace vectors: actual max1d max3d = 28 3 171 kxmax kymax kzmax = 3 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6203285 -13.592884 -56241.183 -42088.652 -54217.899 3.2568467e-09 -2.0141223e-09 -5.3345263e-10 -13.592884 -56241.183 -42088.652 -54217.899 3.2568467e-09 -2.0141223e-09 -5.3345263e-10 Loop time of 4.2e-07 on 1 procs for 0 steps with 48 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135148 ave 135148 max 135148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135148 Ave neighs/atom = 2815.5833 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.542398625000000578 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.542398625000000578 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 14.542398625000000578 y final 0 6.2208621500000003124 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.542398625000000578 y final 0 6.2208621500000003124 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 14.542398625000000578 y final 0 6.2208621500000003124 z final 0 4.2118565250000008504 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.542398625000000578 y final 0 6.2208621500000003124 z final 0 4.2118565250000008504 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.542398625000000578 y final 0 6.2208621500000003124 z final 0 4.2118565250000008504 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.542398625000000578 y final 0 6.2208621500000003124 z final 0 4.2118565250000008504 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (14.542399 6.2193081 4.2108044) with tilt (0 0 0) triclinic box = (0 0 0) to (14.542399 6.2208622 4.2108044) with tilt (0 0 0) triclinic box = (0 0 0) to (14.542399 6.2208622 4.2118565) with tilt (0 0 0) triclinic box = (0 0 0) to (14.542399 6.2208622 4.2118565) with tilt (0 0 0) triclinic box = (0 0 0) to (14.542399 6.2208622 4.2118565) with tilt (0 0 0) triclinic box = (0 0 0) to (14.542399 6.2208622 4.2118565) 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) = 0.18356121 estimated absolute RMS force accuracy = 1.8901636e-05 estimated relative force accuracy = 1.312646e-06 KSpace vectors: actual max1d max3d = 27 3 171 kxmax kymax kzmax = 3 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6216936 -13.592692 -57464.56 -43144.255 -55542.031 -3.9183801e-09 1.5282935e-09 7.3502968e-10 -13.592692 -57464.56 -43144.255 -55542.031 -3.9183801e-09 1.5282935e-09 7.3502968e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 48 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134988 ave 134988 max 134988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134988 Ave neighs/atom = 2812.25 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.546031499999998005 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.546031499999998005 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 14.546031499999998005 y final 0 6.2224161999999987316 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.546031499999998005 y final 0 6.2224161999999987316 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 14.546031499999998005 y final 0 6.2224161999999987316 z final 0 4.2129086999999998397 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.546031499999998005 y final 0 6.2224161999999987316 z final 0 4.2129086999999998397 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.546031499999998005 y final 0 6.2224161999999987316 z final 0 4.2129086999999998397 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.546031499999998005 y final 0 6.2224161999999987316 z final 0 4.2129086999999998397 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (14.546031 6.2208622 4.2118565) with tilt (0 0 0) triclinic box = (0 0 0) to (14.546031 6.2224162 4.2118565) with tilt (0 0 0) triclinic box = (0 0 0) to (14.546031 6.2224162 4.2129087) with tilt (0 0 0) triclinic box = (0 0 0) to (14.546031 6.2224162 4.2129087) with tilt (0 0 0) triclinic box = (0 0 0) to (14.546031 6.2224162 4.2129087) with tilt (0 0 0) triclinic box = (0 0 0) to (14.546031 6.2224162 4.2129087) 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) = 0.18355865 estimated absolute RMS force accuracy = 1.8920455e-05 estimated relative force accuracy = 1.3139529e-06 KSpace vectors: actual max1d max3d = 28 3 171 kxmax kymax kzmax = 3 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6230524 -13.592498 -58684.333 -44197.192 -56865.408 -2.3814224e-09 4.7022592e-09 2.5853433e-09 -13.592498 -58684.333 -44197.192 -56865.408 -2.3814224e-09 4.7022592e-09 2.5853433e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 48 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134932 ave 134932 max 134932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134932 Ave neighs/atom = 2811.0833 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*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 14.549664374999998984 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.549664374999998984 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 14.549664374999998984 y final 0 6.2239702499999998153 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.549664374999998984 y final 0 6.2239702499999998153 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 14.549664374999998984 y final 0 6.2239702499999998153 z final 0 4.2139608750000006054 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.549664374999998984 y final 0 6.2239702499999998153 z final 0 4.2139608750000006054 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.549664374999998984 y final 0 6.2239702499999998153 z final 0 4.2139608750000006054 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.549664374999998984 y final 0 6.2239702499999998153 z final 0 4.2139608750000006054 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (14.549664 6.2224162 4.2129087) with tilt (0 0 0) triclinic box = (0 0 0) to (14.549664 6.2239702 4.2129087) with tilt (0 0 0) triclinic box = (0 0 0) to (14.549664 6.2239702 4.2139609) with tilt (0 0 0) triclinic box = (0 0 0) to (14.549664 6.2239702 4.2139609) with tilt (0 0 0) triclinic box = (0 0 0) to (14.549664 6.2239702 4.2139609) with tilt (0 0 0) triclinic box = (0 0 0) to (14.549664 6.2239702 4.2139609) 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) = 0.1835561 estimated absolute RMS force accuracy = 1.8939473e-05 estimated relative force accuracy = 1.3152736e-06 KSpace vectors: actual max1d max3d = 27 3 171 kxmax kymax kzmax = 3 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.624412 -13.592296 -59897.613 -45246.572 -58181.801 4.1958207e-09 -9.4705263e-09 -4.6220621e-09 -13.592296 -59897.613 -45246.572 -58181.801 4.1958207e-09 -9.4705263e-09 -4.6220621e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 48 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134900 ave 134900 max 134900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134900 Ave neighs/atom = 2810.4167 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.553297249999999963 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.553297249999999963 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 14.553297249999999963 y final 0 6.2255243000000000109 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.553297249999999963 y final 0 6.2255243000000000109 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 14.553297249999999963 y final 0 6.2255243000000000109 z final 0 4.215013050000000483 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.553297249999999963 y final 0 6.2255243000000000109 z final 0 4.215013050000000483 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.553297249999999963 y final 0 6.2255243000000000109 z final 0 4.215013050000000483 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.553297249999999963 y final 0 6.2255243000000000109 z final 0 4.215013050000000483 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (14.553297 6.2239702 4.2139609) with tilt (0 0 0) triclinic box = (0 0 0) to (14.553297 6.2255243 4.2139609) with tilt (0 0 0) triclinic box = (0 0 0) to (14.553297 6.2255243 4.2150131) with tilt (0 0 0) triclinic box = (0 0 0) to (14.553297 6.2255243 4.2150131) with tilt (0 0 0) triclinic box = (0 0 0) to (14.553297 6.2255243 4.2150131) with tilt (0 0 0) triclinic box = (0 0 0) to (14.553297 6.2255243 4.2150131) 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) = 0.18355355 estimated absolute RMS force accuracy = 1.701981e-05 estimated relative force accuracy = 1.1819604e-06 KSpace vectors: actual max1d max3d = 31 4 364 kxmax kymax kzmax = 4 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 26.66 | 26.66 | 26.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6257684 -13.592089 -61108.877 -46291.735 -59492.444 -1.7639762e-09 2.0458225e-09 1.0000748e-09 -13.592089 -61108.877 -46291.735 -59492.444 -1.7639762e-09 2.0458225e-09 1.0000748e-09 Loop time of 7.62e-07 on 1 procs for 0 steps with 48 atoms 131.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.62e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134884 ave 134884 max 134884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134884 Ave neighs/atom = 2810.0833 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*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 14.556930124999997389 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.556930124999997389 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 14.556930124999997389 y final 0 6.2270783499999993182 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.556930124999997389 y final 0 6.2270783499999993182 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 14.556930124999997389 y final 0 6.2270783499999993182 z final 0 4.2160652250000003605 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.556930124999997389 y final 0 6.2270783499999993182 z final 0 4.2160652250000003605 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.556930124999997389 y final 0 6.2270783499999993182 z final 0 4.2160652250000003605 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.556930124999997389 y final 0 6.2270783499999993182 z final 0 4.2160652250000003605 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (14.55693 6.2255243 4.2150131) with tilt (0 0 0) triclinic box = (0 0 0) to (14.55693 6.2270783 4.2150131) with tilt (0 0 0) triclinic box = (0 0 0) to (14.55693 6.2270783 4.2160652) with tilt (0 0 0) triclinic box = (0 0 0) to (14.55693 6.2270783 4.2160652) with tilt (0 0 0) triclinic box = (0 0 0) to (14.55693 6.2270783 4.2160652) with tilt (0 0 0) triclinic box = (0 0 0) to (14.55693 6.2270783 4.2160652) 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) = 0.183551 estimated absolute RMS force accuracy = 1.7018359e-05 estimated relative force accuracy = 1.1818596e-06 KSpace vectors: actual max1d max3d = 31 4 364 kxmax kymax kzmax = 4 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 26.66 | 26.66 | 26.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6271147 -13.591884 -62317.789 -47333.089 -60801.944 -1.4579539e-09 -3.3233296e-10 -8.205848e-10 -13.591884 -62317.789 -47333.089 -60801.944 -1.4579539e-09 -3.3233296e-10 -8.205848e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 48 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134740 ave 134740 max 134740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134740 Ave neighs/atom = 2807.0833 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*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 14.560563000000000144 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.560563000000000144 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 14.560563000000000144 y final 0 6.2286323999999995138 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.560563000000000144 y final 0 6.2286323999999995138 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 14.560563000000000144 y final 0 6.2286323999999995138 z final 0 4.217117400000000238 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.560563000000000144 y final 0 6.2286323999999995138 z final 0 4.217117400000000238 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.560563000000000144 y final 0 6.2286323999999995138 z final 0 4.217117400000000238 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.560563000000000144 y final 0 6.2286323999999995138 z final 0 4.217117400000000238 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (14.560563 6.2270783 4.2160652) with tilt (0 0 0) triclinic box = (0 0 0) to (14.560563 6.2286324 4.2160652) with tilt (0 0 0) triclinic box = (0 0 0) to (14.560563 6.2286324 4.2171174) with tilt (0 0 0) triclinic box = (0 0 0) to (14.560563 6.2286324 4.2171174) with tilt (0 0 0) triclinic box = (0 0 0) to (14.560563 6.2286324 4.2171174) with tilt (0 0 0) triclinic box = (0 0 0) to (14.560563 6.2286324 4.2171174) 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) = 0.18354845 estimated absolute RMS force accuracy = 1.7016916e-05 estimated relative force accuracy = 1.1817594e-06 KSpace vectors: actual max1d max3d = 31 4 364 kxmax kymax kzmax = 4 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 26.66 | 26.66 | 26.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.628467 -13.59167 -63520.529 -48374.254 -62106.173 -6.7439729e-10 -5.5716971e-09 -2.6580492e-09 -13.59167 -63520.529 -48374.254 -62106.173 -6.7439729e-10 -5.5716971e-09 -2.6580492e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 48 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134732 ave 134732 max 134732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134732 Ave neighs/atom = 2806.9167 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.564195875000001124 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.564195875000001124 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 14.564195875000001124 y final 0 6.2301864500000005975 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.564195875000001124 y final 0 6.2301864500000005975 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 14.564195875000001124 y final 0 6.2301864500000005975 z final 0 4.2181695750000010037 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.564195875000001124 y final 0 6.2301864500000005975 z final 0 4.2181695750000010037 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.564195875000001124 y final 0 6.2301864500000005975 z final 0 4.2181695750000010037 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.564195875000001124 y final 0 6.2301864500000005975 z final 0 4.2181695750000010037 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (14.564196 6.2286324 4.2171174) with tilt (0 0 0) triclinic box = (0 0 0) to (14.564196 6.2301865 4.2171174) with tilt (0 0 0) triclinic box = (0 0 0) to (14.564196 6.2301865 4.2181696) with tilt (0 0 0) triclinic box = (0 0 0) to (14.564196 6.2301865 4.2181696) with tilt (0 0 0) triclinic box = (0 0 0) to (14.564196 6.2301865 4.2181696) with tilt (0 0 0) triclinic box = (0 0 0) to (14.564196 6.2301865 4.2181696) 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) = 0.18354591 estimated absolute RMS force accuracy = 1.7015479e-05 estimated relative force accuracy = 1.1816596e-06 KSpace vectors: actual max1d max3d = 31 4 364 kxmax kymax kzmax = 4 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 26.66 | 26.66 | 26.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6298066 -13.59145 -64719.281 -49408.188 -63405.532 5.4873979e-09 8.2701851e-09 3.7040148e-09 -13.59145 -64719.281 -49408.188 -63405.532 5.4873979e-09 8.2701851e-09 3.7040148e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 48 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134732 ave 134732 max 134732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134732 Ave neighs/atom = 2806.9167 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.56782874999999855 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.56782874999999855 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 14.56782874999999855 y final 0 6.2317404999999990167 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.56782874999999855 y final 0 6.2317404999999990167 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 14.56782874999999855 y final 0 6.2317404999999990167 z final 0 4.219221749999999993 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.56782874999999855 y final 0 6.2317404999999990167 z final 0 4.219221749999999993 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.56782874999999855 y final 0 6.2317404999999990167 z final 0 4.219221749999999993 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.56782874999999855 y final 0 6.2317404999999990167 z final 0 4.219221749999999993 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (14.567829 6.2301865 4.2181696) with tilt (0 0 0) triclinic box = (0 0 0) to (14.567829 6.2317405 4.2181696) with tilt (0 0 0) triclinic box = (0 0 0) to (14.567829 6.2317405 4.2192217) with tilt (0 0 0) triclinic box = (0 0 0) to (14.567829 6.2317405 4.2192217) with tilt (0 0 0) triclinic box = (0 0 0) to (14.567829 6.2317405 4.2192217) with tilt (0 0 0) triclinic box = (0 0 0) to (14.567829 6.2317405 4.2192217) 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) = 0.18354336 estimated absolute RMS force accuracy = 1.7014048e-05 estimated relative force accuracy = 1.1815603e-06 KSpace vectors: actual max1d max3d = 28 3 171 kxmax kymax kzmax = 3 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6311456 -13.591228 -65915.745 -50440.184 -64701.748 1.2644322e-09 2.2274199e-09 1.2446504e-09 -13.591228 -65915.745 -50440.184 -64701.748 1.2644322e-09 2.2274199e-09 1.2446504e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 48 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134732 ave 134732 max 134732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134732 Ave neighs/atom = 2806.9167 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.571461624999999529 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.571461624999999529 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 14.571461624999999529 y final 0 6.2332945500000001005 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.571461624999999529 y final 0 6.2332945500000001005 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 14.571461624999999529 y final 0 6.2332945500000001005 z final 0 4.2202739250000007587 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.571461624999999529 y final 0 6.2332945500000001005 z final 0 4.2202739250000007587 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.571461624999999529 y final 0 6.2332945500000001005 z final 0 4.2202739250000007587 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.571461624999999529 y final 0 6.2332945500000001005 z final 0 4.2202739250000007587 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (14.571462 6.2317405 4.2192217) with tilt (0 0 0) triclinic box = (0 0 0) to (14.571462 6.2332946 4.2192217) with tilt (0 0 0) triclinic box = (0 0 0) to (14.571462 6.2332946 4.2202739) with tilt (0 0 0) triclinic box = (0 0 0) to (14.571462 6.2332946 4.2202739) with tilt (0 0 0) triclinic box = (0 0 0) to (14.571462 6.2332946 4.2202739) with tilt (0 0 0) triclinic box = (0 0 0) to (14.571462 6.2332946 4.2202739) 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) = 0.18354081 estimated absolute RMS force accuracy = 1.7012625e-05 estimated relative force accuracy = 1.1814614e-06 KSpace vectors: actual max1d max3d = 31 4 364 kxmax kymax kzmax = 4 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 26.66 | 26.66 | 26.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.632476 -13.591005 -67109.536 -51469.91 -65993.292 -4.7505005e-09 2.7658264e-09 4.2878111e-10 -13.591005 -67109.536 -51469.91 -65993.292 -4.7505005e-09 2.7658264e-09 4.2878111e-10 Loop time of 4.51e-07 on 1 procs for 0 steps with 48 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134316 ave 134316 max 134316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134316 Ave neighs/atom = 2798.25 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.575094499999996955 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.575094499999996955 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 14.575094499999996955 y final 0 6.2348485999999994078 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.575094499999996955 y final 0 6.2348485999999994078 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 14.575094499999996955 y final 0 6.2348485999999994078 z final 0 4.221326099999999748 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.575094499999996955 y final 0 6.2348485999999994078 z final 0 4.221326099999999748 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.575094499999996955 y final 0 6.2348485999999994078 z final 0 4.221326099999999748 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.575094499999996955 y final 0 6.2348485999999994078 z final 0 4.221326099999999748 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (14.575094 6.2332946 4.2202739) with tilt (0 0 0) triclinic box = (0 0 0) to (14.575094 6.2348486 4.2202739) with tilt (0 0 0) triclinic box = (0 0 0) to (14.575094 6.2348486 4.2213261) with tilt (0 0 0) triclinic box = (0 0 0) to (14.575094 6.2348486 4.2213261) with tilt (0 0 0) triclinic box = (0 0 0) to (14.575094 6.2348486 4.2213261) with tilt (0 0 0) triclinic box = (0 0 0) to (14.575094 6.2348486 4.2213261) 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) = 0.18353826 estimated absolute RMS force accuracy = 1.7011208e-05 estimated relative force accuracy = 1.181363e-06 KSpace vectors: actual max1d max3d = 31 4 364 kxmax kymax kzmax = 4 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 26.66 | 26.66 | 26.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6338061 -13.590767 -68294.771 -52495.039 -67278.663 1.3888054e-09 -6.1848925e-09 -3.3814414e-09 -13.590767 -68294.771 -52495.039 -67278.663 1.3888054e-09 -6.1848925e-09 -3.3814414e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 48 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134268 ave 134268 max 134268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134268 Ave neighs/atom = 2797.25 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.578727374999999711 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.578727374999999711 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 14.578727374999999711 y final 0 6.2364026499999996034 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.578727374999999711 y final 0 6.2364026499999996034 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 14.578727374999999711 y final 0 6.2364026499999996034 z final 0 4.2223782750000005137 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.578727374999999711 y final 0 6.2364026499999996034 z final 0 4.2223782750000005137 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.578727374999999711 y final 0 6.2364026499999996034 z final 0 4.2223782750000005137 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.578727374999999711 y final 0 6.2364026499999996034 z final 0 4.2223782750000005137 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (14.578727 6.2348486 4.2213261) with tilt (0 0 0) triclinic box = (0 0 0) to (14.578727 6.2364026 4.2213261) with tilt (0 0 0) triclinic box = (0 0 0) to (14.578727 6.2364026 4.2223783) with tilt (0 0 0) triclinic box = (0 0 0) to (14.578727 6.2364026 4.2223783) with tilt (0 0 0) triclinic box = (0 0 0) to (14.578727 6.2364026 4.2223783) with tilt (0 0 0) triclinic box = (0 0 0) to (14.578727 6.2364026 4.2223783) 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) = 0.18353572 estimated absolute RMS force accuracy = 1.7009798e-05 estimated relative force accuracy = 1.1812651e-06 KSpace vectors: actual max1d max3d = 31 4 364 kxmax kymax kzmax = 4 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 26.66 | 26.66 | 26.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6351282 -13.590531 -69478.979 -53515.877 -68564.134 -2.4384097e-09 -1.9110193e-08 -8.2939849e-09 -13.590531 -69478.979 -53515.877 -68564.134 -2.4384097e-09 -1.9110193e-08 -8.2939849e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 48 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134156 ave 134156 max 134156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134156 Ave neighs/atom = 2794.9167 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.58236025000000069 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.58236025000000069 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 14.58236025000000069 y final 0 6.2379566999999997989 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.58236025000000069 y final 0 6.2379566999999997989 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 14.58236025000000069 y final 0 6.2379566999999997989 z final 0 4.2234304500000003912 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.58236025000000069 y final 0 6.2379566999999997989 z final 0 4.2234304500000003912 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.58236025000000069 y final 0 6.2379566999999997989 z final 0 4.2234304500000003912 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.58236025000000069 y final 0 6.2379566999999997989 z final 0 4.2234304500000003912 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (14.58236 6.2364026 4.2223783) with tilt (0 0 0) triclinic box = (0 0 0) to (14.58236 6.2379567 4.2223783) with tilt (0 0 0) triclinic box = (0 0 0) to (14.58236 6.2379567 4.2234305) with tilt (0 0 0) triclinic box = (0 0 0) to (14.58236 6.2379567 4.2234305) with tilt (0 0 0) triclinic box = (0 0 0) to (14.58236 6.2379567 4.2234305) with tilt (0 0 0) triclinic box = (0 0 0) to (14.58236 6.2379567 4.2234305) 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) = 0.18353317 estimated absolute RMS force accuracy = 1.7008396e-05 estimated relative force accuracy = 1.1811677e-06 KSpace vectors: actual max1d max3d = 31 4 364 kxmax kymax kzmax = 4 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 26.66 | 26.66 | 26.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6364444 -13.590293 -70659.807 -54535.439 -69840.111 2.2499799e-09 -1.0761654e-09 -3.9411777e-10 -13.590293 -70659.807 -54535.439 -69840.111 2.2499799e-09 -1.0761654e-09 -3.9411777e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 48 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133964 ave 133964 max 133964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133964 Ave neighs/atom = 2790.9167 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.585993124999998116 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.585993124999998116 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 14.585993124999998116 y final 0 6.2395107499999991063 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.585993124999998116 y final 0 6.2395107499999991063 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 14.585993124999998116 y final 0 6.2395107499999991063 z final 0 4.2244826250000002688 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.585993124999998116 y final 0 6.2395107499999991063 z final 0 4.2244826250000002688 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.585993124999998116 y final 0 6.2395107499999991063 z final 0 4.2244826250000002688 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.585993124999998116 y final 0 6.2395107499999991063 z final 0 4.2244826250000002688 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (14.585993 6.2379567 4.2234305) with tilt (0 0 0) triclinic box = (0 0 0) to (14.585993 6.2395107 4.2234305) with tilt (0 0 0) triclinic box = (0 0 0) to (14.585993 6.2395107 4.2244826) with tilt (0 0 0) triclinic box = (0 0 0) to (14.585993 6.2395107 4.2244826) with tilt (0 0 0) triclinic box = (0 0 0) to (14.585993 6.2395107 4.2244826) with tilt (0 0 0) triclinic box = (0 0 0) to (14.585993 6.2395107 4.2244826) 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) = 0.18353063 estimated absolute RMS force accuracy = 1.7007e-05 estimated relative force accuracy = 1.1810708e-06 KSpace vectors: actual max1d max3d = 31 4 364 kxmax kymax kzmax = 4 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 26.66 | 26.66 | 26.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6377618 -13.590052 -71838.179 -55551.998 -71114.941 -5.1132319e-09 -5.875143e-09 -1.8366801e-09 -13.590052 -71838.179 -55551.998 -71114.941 -5.1132319e-09 -5.875143e-09 -1.8366801e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 48 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133788 ave 133788 max 133788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133788 Ave neighs/atom = 2787.25 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.589625999999999095 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.589625999999999095 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 14.589625999999999095 y final 0 6.24106480000000019 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.589625999999999095 y final 0 6.24106480000000019 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 14.589625999999999095 y final 0 6.24106480000000019 z final 0 4.2255348000000001463 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.589625999999999095 y final 0 6.24106480000000019 z final 0 4.2255348000000001463 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.589625999999999095 y final 0 6.24106480000000019 z final 0 4.2255348000000001463 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.589625999999999095 y final 0 6.24106480000000019 z final 0 4.2255348000000001463 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (14.589626 6.2395107 4.2244826) with tilt (0 0 0) triclinic box = (0 0 0) to (14.589626 6.2410648 4.2244826) with tilt (0 0 0) triclinic box = (0 0 0) to (14.589626 6.2410648 4.2255348) with tilt (0 0 0) triclinic box = (0 0 0) to (14.589626 6.2410648 4.2255348) with tilt (0 0 0) triclinic box = (0 0 0) to (14.589626 6.2410648 4.2255348) with tilt (0 0 0) triclinic box = (0 0 0) to (14.589626 6.2410648 4.2255348) 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) = 0.18352808 estimated absolute RMS force accuracy = 1.7005612e-05 estimated relative force accuracy = 1.1809744e-06 KSpace vectors: actual max1d max3d = 31 4 364 kxmax kymax kzmax = 4 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 26.66 | 26.66 | 26.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6390761 -13.589797 -73008.449 -56562.708 -72384.656 -9.9879798e-10 -4.9914302e-09 -2.606366e-09 -13.589797 -73008.449 -56562.708 -72384.656 -9.9879798e-10 -4.9914302e-09 -2.606366e-09 Loop time of 4.6e-07 on 1 procs for 0 steps with 48 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133772 ave 133772 max 133772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133772 Ave neighs/atom = 2786.9167 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.593258875000000074 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.593258875000000074 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 14.593258875000000074 y final 0 6.2426188500000003856 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.593258875000000074 y final 0 6.2426188500000003856 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 14.593258875000000074 y final 0 6.2426188500000003856 z final 0 4.226586975000000912 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.593258875000000074 y final 0 6.2426188500000003856 z final 0 4.226586975000000912 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.593258875000000074 y final 0 6.2426188500000003856 z final 0 4.226586975000000912 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.593258875000000074 y final 0 6.2426188500000003856 z final 0 4.226586975000000912 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (14.593259 6.2410648 4.2255348) with tilt (0 0 0) triclinic box = (0 0 0) to (14.593259 6.2426189 4.2255348) with tilt (0 0 0) triclinic box = (0 0 0) to (14.593259 6.2426189 4.226587) with tilt (0 0 0) triclinic box = (0 0 0) to (14.593259 6.2426189 4.226587) with tilt (0 0 0) triclinic box = (0 0 0) to (14.593259 6.2426189 4.226587) with tilt (0 0 0) triclinic box = (0 0 0) to (14.593259 6.2426189 4.226587) 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) = 0.18352554 estimated absolute RMS force accuracy = 1.700423e-05 estimated relative force accuracy = 1.1808784e-06 KSpace vectors: actual max1d max3d = 27 3 171 kxmax kymax kzmax = 3 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6403805 -13.58954 -74176.693 -57571.176 -73649.667 -1.3310347e-09 -5.3201724e-09 -2.5440847e-09 -13.58954 -74176.693 -57571.176 -73649.667 -1.3310347e-09 -5.3201724e-09 -2.5440847e-09 Loop time of 4.5e-07 on 1 procs for 0 steps with 48 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133772 ave 133772 max 133772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133772 Ave neighs/atom = 2786.9167 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.596891749999999277 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.596891749999999277 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 14.596891749999999277 y final 0 6.244172899999999693 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.596891749999999277 y final 0 6.244172899999999693 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 14.596891749999999277 y final 0 6.244172899999999693 z final 0 4.2276391499999999013 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.596891749999999277 y final 0 6.244172899999999693 z final 0 4.2276391499999999013 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.596891749999999277 y final 0 6.244172899999999693 z final 0 4.2276391499999999013 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.596891749999999277 y final 0 6.244172899999999693 z final 0 4.2276391499999999013 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (14.596892 6.2426189 4.226587) with tilt (0 0 0) triclinic box = (0 0 0) to (14.596892 6.2441729 4.226587) with tilt (0 0 0) triclinic box = (0 0 0) to (14.596892 6.2441729 4.2276391) with tilt (0 0 0) triclinic box = (0 0 0) to (14.596892 6.2441729 4.2276391) with tilt (0 0 0) triclinic box = (0 0 0) to (14.596892 6.2441729 4.2276391) with tilt (0 0 0) triclinic box = (0 0 0) to (14.596892 6.2441729 4.2276391) 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) = 0.183523 estimated absolute RMS force accuracy = 1.7002856e-05 estimated relative force accuracy = 1.180783e-06 KSpace vectors: actual max1d max3d = 31 4 364 kxmax kymax kzmax = 4 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 26.66 | 26.66 | 26.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6416809 -13.589287 -75343.752 -58577.417 -74913.018 -4.7998547e-09 -4.7763547e-09 -3.2663433e-09 -13.589287 -75343.752 -58577.417 -74913.018 -4.7998547e-09 -4.7763547e-09 -3.2663433e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 48 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133660 ave 133660 max 133660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133660 Ave neighs/atom = 2784.5833 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.600524625000000256 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.600524625000000256 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 14.600524625000000256 y final 0 6.2457269499999998885 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.600524625000000256 y final 0 6.2457269499999998885 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 14.600524625000000256 y final 0 6.2457269499999998885 z final 0 4.228691325000000667 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.600524625000000256 y final 0 6.2457269499999998885 z final 0 4.228691325000000667 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.600524625000000256 y final 0 6.2457269499999998885 z final 0 4.228691325000000667 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.600524625000000256 y final 0 6.2457269499999998885 z final 0 4.228691325000000667 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (14.600525 6.2441729 4.2276391) with tilt (0 0 0) triclinic box = (0 0 0) to (14.600525 6.2457269 4.2276391) with tilt (0 0 0) triclinic box = (0 0 0) to (14.600525 6.2457269 4.2286913) with tilt (0 0 0) triclinic box = (0 0 0) to (14.600525 6.2457269 4.2286913) with tilt (0 0 0) triclinic box = (0 0 0) to (14.600525 6.2457269 4.2286913) with tilt (0 0 0) triclinic box = (0 0 0) to (14.600525 6.2457269 4.2286913) 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) = 0.18352045 estimated absolute RMS force accuracy = 1.700149e-05 estimated relative force accuracy = 1.1806881e-06 KSpace vectors: actual max1d max3d = 31 4 364 kxmax kymax kzmax = 4 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 26.66 | 26.66 | 26.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6429849 -13.589027 -76503.853 -59579.452 -76171.04 5.5104089e-10 -6.6280471e-09 -1.2423963e-09 -13.589027 -76503.853 -59579.452 -76171.04 5.5104089e-10 -6.6280471e-09 -1.2423963e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 48 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133540 ave 133540 max 133540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133540 Ave neighs/atom = 2782.0833 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*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 14.604157499999997682 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.604157499999997682 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 14.604157499999997682 y final 0 6.2472809999999991959 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.604157499999997682 y final 0 6.2472809999999991959 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 14.604157499999997682 y final 0 6.2472809999999991959 z final 0 4.2297434999999996563 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.604157499999997682 y final 0 6.2472809999999991959 z final 0 4.2297434999999996563 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.604157499999997682 y final 0 6.2472809999999991959 z final 0 4.2297434999999996563 xy final 0 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 14.604157499999997682 y final 0 6.2472809999999991959 z final 0 4.2297434999999996563 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (14.604157 6.2457269 4.2286913) with tilt (0 0 0) triclinic box = (0 0 0) to (14.604157 6.247281 4.2286913) with tilt (0 0 0) triclinic box = (0 0 0) to (14.604157 6.247281 4.2297435) with tilt (0 0 0) triclinic box = (0 0 0) to (14.604157 6.247281 4.2297435) with tilt (0 0 0) triclinic box = (0 0 0) to (14.604157 6.247281 4.2297435) with tilt (0 0 0) triclinic box = (0 0 0) to (14.604157 6.247281 4.2297435) 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) = 0.18351791 estimated absolute RMS force accuracy = 1.7000131e-05 estimated relative force accuracy = 1.1805937e-06 KSpace vectors: actual max1d max3d = 30 4 364 kxmax kymax kzmax = 4 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 26.66 | 26.66 | 26.66 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6442779 -13.588755 -77660.102 -60578.634 -77424.273 -7.5103881e-10 8.5161965e-10 3.2787701e-10 -13.588755 -77660.102 -60578.634 -77424.273 -7.5103881e-10 8.5161965e-10 3.2787701e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 48 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133540 ave 133540 max 133540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133540 Ave neighs/atom = 2782.0833 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" 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 23420.76097567665056 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 14.458842499999999376 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 14.458842499999999376 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 14.458842499999999376 y final 0 6.1851189999999993674 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 14.458842499999999376 y final 0 6.1851189999999993674 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 14.458842499999999376 y final 0 6.1851189999999993674 z final 0 4.1876565000000001149 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 14.458842499999999376 y final 0 6.1851189999999993674 z final 0 4.1876565000000001149 xy final 0 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0 14.458842499999999376 y final 0 6.1851189999999993674 z final 0 4.1876565000000001149 xy final 0 xz final 0 yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0 14.458842499999999376 y final 0 6.1851189999999993674 z final 0 4.1876565000000001149 xy final 0 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (14.458842 6.247281 4.2297435) with tilt (0 0 0) triclinic box = (0 0 0) to (14.458842 6.185119 4.2297435) with tilt (0 0 0) triclinic box = (0 0 0) to (14.458842 6.185119 4.1876565) with tilt (0 0 0) triclinic box = (0 0 0) to (14.458842 6.185119 4.1876565) with tilt (0 0 0) triclinic box = (0 0 0) to (14.458842 6.185119 4.1876565) with tilt (0 0 0) triclinic box = (0 0 0) to (14.458842 6.185119 4.1876565) 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) = 0.18362005 estimated absolute RMS force accuracy = 1.8520356e-05 estimated relative force accuracy = 1.2861676e-06 KSpace vectors: actual max1d max3d = 28 3 171 kxmax kymax kzmax = 3 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) = 25.89 | 25.89 | 25.89 Mbytes Step v_fmax_eVperA v_E_eV v_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 -13.595915 -28337.972 -17986.155 -23938.156 -2.4937559e-09 2.9944056e-09 9.5561065e-10 -13.595915 -28337.972 -17986.155 -23938.156 -2.4937559e-09 2.9944056e-09 9.5561065e-10 66 0 -13.596718 -1066.1948 44.068302 455.80971 1.3172074e-09 -1.6635855e-08 -4.6607833e-09 -13.596718 -1066.1948 44.068302 455.80971 1.3172074e-09 -1.6635855e-08 -4.6607833e-09 Loop time of 0.355994 on 1 procs for 66 steps with 48 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5959153750444 -13.5967183894894 -13.5967183894894 Force two-norm initial, final = 9.6363551 0.2692914 Force max component initial, final = 6.6238585 0.24753527 Final line search alpha, max atom move = 6.3122319e-06 1.5625e-06 Iterations, force evaluations = 66 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33228 | 0.33228 | 0.33228 | 0.0 | 93.34 Bond | 3.1042e-05 | 3.1042e-05 | 3.1042e-05 | 0.0 | 0.01 Kspace | 0.0012785 | 0.0012785 | 0.0012785 | 0.0 | 0.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092605 | 0.0092605 | 0.0092605 | 0.0 | 2.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3896e-05 | 2.3896e-05 | 2.3896e-05 | 0.0 | 0.01 Other | | 0.01312 | | | 3.69 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136696 ave 136696 max 136696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136696 Ave neighs/atom = 2847.8333 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) = 0.18366457 estimated absolute RMS force accuracy = 1.8186188e-05 estimated relative force accuracy = 1.2629609e-06 KSpace vectors: actual max1d max3d = 28 3 171 kxmax kymax kzmax = 3 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) = 23.64 | 23.64 | 23.64 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 66 1.5601988 -13.596718 -1066.1687 44.069223 455.84536 1.5981061e-09 -7.0415778e-09 -2.2316323e-09 -13.596718 -1066.1687 44.069223 455.84536 1.5981061e-09 -7.0415778e-09 -2.2316323e-09 145 0.0017394242 -13.598556 -269.47125 41.617521 982.09408 -0.0001919581 -4.8355593e-09 -2.724157e-09 -13.598556 -269.47125 41.617521 982.09408 -0.0001919581 -4.8355593e-09 -2.724157e-09 Loop time of 0.365783 on 1 procs for 79 steps with 48 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.5967183764232 -13.5985554770723 -13.5985556478751 Force two-norm initial, final = 5.7313865 0.009397528 Force max component initial, final = 1.5601988 0.0017394242 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 79 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35322 | 0.35322 | 0.35322 | 0.0 | 96.56 Bond | 4.2015e-05 | 4.2015e-05 | 4.2015e-05 | 0.0 | 0.01 Kspace | 0.0014307 | 0.0014307 | 0.0014307 | 0.0 | 0.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010094 | 0.010094 | 0.010094 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009991 | | | 0.27 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139000 ave 139000 max 139000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139000 Ave neighs/atom = 2895.8333 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))<${stol})" then "jump SELF break" jump SELF break print "======================================" ====================================== print "Relaxed a = (${delx_A}, 0.0, 0.0) Angstrom" Relaxed a = (14.3679325277813, 0.0, 0.0) Angstrom print "Relaxed b = (${xy_A}, ${dely_A}, 0.0) Angstrom" Relaxed b = (2.07681965895623e-15, 6.16604775869263, 0.0) Angstrom print "Relaxed c = (${xz_A}, ${yz_A}, ${delz_A}) Angstrom" Relaxed c = (1.97295108326975e-14, 1.42966470241608e-15, 4.17225156654651) Angstrom print "Energy per atom = ${E_eV} eV/atom" Energy per atom = -13.5985556478751 eV/atom print "======================================" ====================================== print "${delx_A}" file ${resultsfile} print "${delx_A}" file output/lammps_results0.txt 14.3679325277813 print "${dely_A}" append ${resultsfile} print "${dely_A}" append output/lammps_results0.txt 6.16604775869263 print "${delz_A}" append ${resultsfile} print "${delz_A}" append output/lammps_results0.txt 4.17225156654651 print "${xy_A}" append ${resultsfile} print "${xy_A}" append output/lammps_results0.txt 2.07681965895623e-15 print "${xz_A}" append ${resultsfile} print "${xz_A}" append output/lammps_results0.txt 1.97295108326975e-14 print "${yz_A}" append ${resultsfile} print "${yz_A}" append output/lammps_results0.txt 1.42966470241608e-15 print "${E_eV}" append ${resultsfile} print "${E_eV}" append output/lammps_results0.txt -13.5985556478751 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) = 0.18366457 estimated absolute RMS force accuracy = 1.8186188e-05 estimated relative force accuracy = 1.2629609e-06 KSpace vectors: actual max1d max3d = 28 3 171 kxmax kymax kzmax = 3 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: 0:00:01