# Initialize model boundary p p p kim init ${model} metal unit_conversion_mode kim init Sim_LAMMPS_CoreShell_MitchellFincham_1993_MgO__SM_579243392924_000 metal unit_conversion_mode #=== KIM is looking for 'Portable Models' in these directories === # 1: . # 2: /scratch.global/bwaters/jobs/bwaters/job-73e92f85-1fdb-4bad-95b3-bc2be82f886a-007-15a6fe92-a110-41f3-a2d1-7d0103c6de6a/TE_602605063148_000-and-SM_579243392924_000-1709929953/staged_job_files/repository/mo # 3: /home/tadmor/bwaters/.kim-api/2.3.0+GNU.GNU.GNU.2024-03-08-19-40-46/portable-models-dir # 4: /usr/local/lib/kim-api/portable-models #=== KIM is looking for 'Simulator Models' in these directories === # 1: . # 2: /scratch.global/bwaters/jobs/bwaters/job-73e92f85-1fdb-4bad-95b3-bc2be82f886a-007-15a6fe92-a110-41f3-a2d1-7d0103c6de6a/TE_602605063148_000-and-SM_579243392924_000-1709929953/staged_job_files/repository/sm # 3: /home/tadmor/bwaters/.kim-api/2.3.0+GNU.GNU.GNU.2024-03-08-19-40-46/simulator-models-dir # 4: /usr/local/lib/kim-api/simulator-models #=== BEGIN kim init ========================================== # Using KIM Simulator Model : Sim_LAMMPS_CoreShell_MitchellFincham_1993_MgO__SM_579243392924_000 # For Simulator : LAMMPS 28 Mar 2023 - Update 1 # Running on : LAMMPS 2 Aug 2023 # # Conversion factors from metal to metal: variable _u_mass internal 1.000000000000e+00 variable _u_distance internal 1.000000000000e+00 variable _u_time internal 1.000000000000e+00 variable _u_energy internal 1.000000000000e+00 variable _u_velocity internal 1.000000000000e+00 variable _u_force internal 1.000000000000e+00 variable _u_torque internal 1.000000000000e+00 variable _u_temperature internal 1.000000000000e+00 variable _u_pressure internal 1.000000000000e+00 variable _u_viscosity internal 1.000000000000e+00 variable _u_charge internal 1.000000000000e+00 variable _u_dipole internal 1.000000000000e+00 variable _u_efield internal 1.000000000000e+00 variable _u_density internal 1.000000000000e+00 # units metal neighbor 2.0 bin # Angstroms timestep 1.0e-3 # picoseconds atom_style full neigh_modify one 4000 #=== END kim init ============================================ # Read and set up geometry, topology and model print "==============================================================" ============================================================== print "Input datafile = ${datafile}" Input datafile = input0.dat print "==============================================================" ============================================================== read_data ${datafile} read_data input0.dat Reading data file ... triclinic box = (0 0 0) to (15.1321 8.7233 5.6802276) with tilt (0 0.028681062 0) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading bond labelmap ... reading atoms ... 72 atoms scanning bonds ... 1 = max bonds/atom reading bonds ... 24 bonds Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 1 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.000 seconds read_data CPU = 0.007 seconds change_box all triclinic Changing box ... triclinic box = (0 0 0) to (15.1321 8.7233 5.6802276) with tilt (0 0.028681062 0) kim interactions fixed_types #=== BEGIN kim interactions ================================== variable kim_update equal 0 variable kim_periodic equal 1 comm_modify vel yes bond_style harmonic if "${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-XXXXXX2A0UL3/cs.lammps pair_coeff * * 0.0 1.0 0.0 0.0 0.0 # Mg2+ is unpolarized and does not have non-Coulombic self-interactions if """ $(is_typelabel(atom,Mg)) """ then """ mass Mg 24.305 """ """ set type Mg charge 2. """ mass Mg 24.305 set type Mg charge 2. Setting atom values ... 24 settings made for charge if """ $(is_typelabel(atom,OC)) """ then """ mass OC 14.639 """ """ set type OC charge 0.9345 """ mass OC 14.639 set type OC charge 0.9345 Setting atom values ... 24 settings made for charge if """ $(is_typelabel(atom,OS)) """ then """ mass OS 1.360 """ """ set type OS charge -2.9345 """ """ pair_coeff OS OS 22764.5 0.1490 0.0 20.37 0.0 """ mass OS 1.360 set type OS charge -2.9345 Setting atom values ... 24 settings made for charge pair_coeff OS OS 22764.5 0.1490 0.0 20.37 0.0 if """ $(is_typelabel(atom,Mg)) && $(is_typelabel(atom,OS)) """ then """ pair_coeff Mg OS 1346.6 0.2984 0.0 0.0 0.0 """ pair_coeff Mg OS 1346.6 0.2984 0.0 0.0 0.0 if """ $(is_typelabel(bond,OC-OS)) """ then """ bond_coeff OC-OS 51.71 0.0 """ bond_coeff OC-OS 51.71 0.0 if """ $(is_typelabel(bond,OS-OC)) """ then """ bond_coeff OS-OC 51.71 0.0 """ #=== END kim interactions ==================================== timestep $(0.00025*v__u_time) timestep 0.0002500000000000000052 # Set up variables that are in metal units regardless of model's native units variable fmax_eVperA equal fmax/${_u_force} variable fmax_eVperA equal fmax/1 variable delx_A equal (xhi-xlo)/${_u_distance} variable delx_A equal (xhi-xlo)/1 variable dely_A equal (yhi-ylo)/${_u_distance} variable dely_A equal (yhi-ylo)/1 variable delz_A equal (zhi-zlo)/${_u_distance} variable delz_A equal (zhi-zlo)/1 variable xy_A equal xy/${_u_distance} variable xy_A equal xy/1 variable xz_A equal xz/${_u_distance} variable xz_A equal xz/1 variable yz_A equal yz/${_u_distance} variable yz_A equal yz/1 variable E_eV equal pe/${_u_energy} # Note that we will use thermo_modify norm yes later, so this is automatically per atom variable E_eV equal pe/1 variable pxx_bar equal pxx/${_u_pressure} variable pxx_bar equal pxx/1 variable pyy_bar equal pyy/${_u_pressure} variable pyy_bar equal pyy/1 variable pzz_bar equal pzz/${_u_pressure} variable pzz_bar equal pzz/1 variable pxy_bar equal pxy/${_u_pressure} variable pxy_bar equal pxy/1 variable pyz_bar equal pyz/${_u_pressure} variable pyz_bar equal pyz/1 variable pxz_bar equal pxz/${_u_pressure} variable pxz_bar equal pxz/1 thermo 1000 thermo_style custom step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar pe pxx pyy pzz pxy pxz pyz thermo_modify norm yes # Do a sequence of minimizations alternating between box minimization and # minimization of internal atom positions variable num loop 1 100 label minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 1 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string 0 variable xhi_orig string $(xhi) variable xhi_orig string 15.132099999999997664 variable ylo_orig string $(ylo) variable ylo_orig string 0 variable yhi_orig string $(yhi) variable yhi_orig string 8.723300000000000054 variable zlo_orig string $(zlo) variable zlo_orig string 0 variable zhi_orig string $(zhi) variable zhi_orig string 5.6802275910987995999 variable xy_orig string $(xy) variable xy_orig string 0 variable xz_orig string $(xz) variable xz_orig string 0.028681062049032549077 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 15.056439499999997977 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.056439499999997977 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 15.056439499999997977 y final 0 8.6796834999999994409 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.056439499999997977 y final 0 8.6796834999999994409 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 15.056439499999997977 y final 0 8.6796834999999994409 z final 0 5.651826453143305784 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.056439499999997977 y final 0 8.6796834999999994409 z final 0 5.651826453143305784 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.056439499999997977 y final 0 8.6796834999999994409 z final 0 5.651826453143305784 xy final 0 xz final 0.028537656738787386956 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.056439499999997977 y final 0 8.6796834999999994409 z final 0 5.651826453143305784 xy final 0 xz final 0.028537656738787386956 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (15.056439 8.7233 5.6802276) with tilt (0 0.028681062 0) triclinic box = (0 0 0) to (15.056439 8.6796835 5.6802276) with tilt (0 0.028681062 0) triclinic box = (0 0 0) to (15.056439 8.6796835 5.6518265) with tilt (0 0.028681062 0) triclinic box = (0 0 0) to (15.056439 8.6796835 5.6518265) with tilt (0 0.028681062 0) triclinic box = (0 0 0) to (15.056439 8.6796835 5.6518265) with tilt (0 0.028537657 0) triclinic box = (0 0 0) to (15.056439 8.6796835 5.6518265) with tilt (0 0.028537657 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) = 0.18268603 estimated absolute RMS force accuracy = 1.6469682e-05 estimated relative force accuracy = 1.1437561e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 22 ghost atom cutoff = 22 binsize = 11, bins = 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) = 14.22 | 14.22 | 14.22 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.5988171 -13.508193 -25721.395 -31053.206 -31247.119 1.0313976e-09 -495.79001 3.2764903e-09 -13.508193 -25721.395 -31053.206 -31247.119 1.0313976e-09 -495.79001 3.2764903e-09 Loop time of 2.435e-06 on 1 procs for 0 steps with 72 atoms 246.4% 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 | | 2.435e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156504 ave 156504 max 156504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156504 Ave neighs/atom = 2173.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 29340.573425876678812 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 15.060222524999996807 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.060222524999996807 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 15.060222524999996807 y final 0 8.6818643249999993827 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.060222524999996807 y final 0 8.6818643249999993827 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 15.060222524999996807 y final 0 8.6818643249999993827 z final 0 5.6532465100410798087 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.060222524999996807 y final 0 8.6818643249999993827 z final 0 5.6532465100410798087 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.060222524999996807 y final 0 8.6818643249999993827 z final 0 5.6532465100410798087 xy final 0 xz final 0.028544827004299642287 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.060222524999996807 y final 0 8.6818643249999993827 z final 0 5.6532465100410798087 xy final 0 xz final 0.028544827004299642287 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (15.060223 8.6796835 5.6518265) with tilt (0 0.028537657 0) triclinic box = (0 0 0) to (15.060223 8.6818643 5.6518265) with tilt (0 0.028537657 0) triclinic box = (0 0 0) to (15.060223 8.6818643 5.6532465) with tilt (0 0.028537657 0) triclinic box = (0 0 0) to (15.060223 8.6818643 5.6532465) with tilt (0 0.028537657 0) triclinic box = (0 0 0) to (15.060223 8.6818643 5.6532465) with tilt (0 0.028544827 0) triclinic box = (0 0 0) to (15.060223 8.6818643 5.6532465) with tilt (0 0.028544827 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) = 0.18268345 estimated absolute RMS force accuracy = 1.6468521e-05 estimated relative force accuracy = 1.1436755e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.22 | 14.22 | 14.22 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6003863 -13.508048 -26583.513 -31951.671 -32197.725 2.1883449e-09 -500.02728 -2.8029314e-09 -13.508048 -26583.513 -31951.671 -32197.725 2.1883449e-09 -500.02728 -2.8029314e-09 Loop time of 1.022e-06 on 1 procs for 0 steps with 72 atoms 293.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.022e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156360 ave 156360 max 156360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156360 Ave neighs/atom = 2171.6667 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 15.064005549999999189 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.064005549999999189 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 15.064005549999999189 y final 0 8.6840451500000011009 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.064005549999999189 y final 0 8.6840451500000011009 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 15.064005549999999189 y final 0 8.6840451500000011009 z final 0 5.6546665669388556097 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.064005549999999189 y final 0 8.6840451500000011009 z final 0 5.6546665669388556097 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.064005549999999189 y final 0 8.6840451500000011009 z final 0 5.6546665669388556097 xy final 0 xz final 0.028551997269811904556 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.064005549999999189 y final 0 8.6840451500000011009 z final 0 5.6546665669388556097 xy final 0 xz final 0.028551997269811904556 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (15.064006 8.6818643 5.6532465) with tilt (0 0.028544827 0) triclinic box = (0 0 0) to (15.064006 8.6840452 5.6532465) with tilt (0 0.028544827 0) triclinic box = (0 0 0) to (15.064006 8.6840452 5.6546666) with tilt (0 0.028544827 0) triclinic box = (0 0 0) to (15.064006 8.6840452 5.6546666) with tilt (0 0.028544827 0) triclinic box = (0 0 0) to (15.064006 8.6840452 5.6546666) with tilt (0 0.028551997 0) triclinic box = (0 0 0) to (15.064006 8.6840452 5.6546666) with tilt (0 0.028551997 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) = 0.18268088 estimated absolute RMS force accuracy = 1.6467366e-05 estimated relative force accuracy = 1.1435953e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.22 | 14.22 | 14.22 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6019429 -13.5079 -27443.252 -32847.456 -33144.863 4.6331949e-11 -503.88276 -2.3016141e-09 -13.5079 -27443.252 -32847.456 -33144.863 4.6331949e-11 -503.88276 -2.3016141e-09 Loop time of 1.162e-06 on 1 procs for 0 steps with 72 atoms 172.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.162e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156248 ave 156248 max 156248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156248 Ave neighs/atom = 2170.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.067788574999998019 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.067788574999998019 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 15.067788574999998019 y final 0 8.6862259750000010428 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.067788574999998019 y final 0 8.6862259750000010428 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 15.067788574999998019 y final 0 8.6862259750000010428 z final 0 5.6560866238366296344 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.067788574999998019 y final 0 8.6862259750000010428 z final 0 5.6560866238366296344 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.067788574999998019 y final 0 8.6862259750000010428 z final 0 5.6560866238366296344 xy final 0 xz final 0.028559167535324159887 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.067788574999998019 y final 0 8.6862259750000010428 z final 0 5.6560866238366296344 xy final 0 xz final 0.028559167535324159887 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (15.067789 8.6840452 5.6546666) with tilt (0 0.028551997 0) triclinic box = (0 0 0) to (15.067789 8.686226 5.6546666) with tilt (0 0.028551997 0) triclinic box = (0 0 0) to (15.067789 8.686226 5.6560866) with tilt (0 0.028551997 0) triclinic box = (0 0 0) to (15.067789 8.686226 5.6560866) with tilt (0 0.028551997 0) triclinic box = (0 0 0) to (15.067789 8.686226 5.6560866) with tilt (0 0.028559168 0) triclinic box = (0 0 0) to (15.067789 8.686226 5.6560866) with tilt (0 0.028559168 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) = 0.1826783 estimated absolute RMS force accuracy = 1.6466217e-05 estimated relative force accuracy = 1.1435155e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.22 | 14.22 | 14.22 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6034884 -13.507747 -28299.993 -33740.455 -34089.006 3.9109772e-09 -507.40527 -3.1492405e-09 -13.507747 -28299.993 -33740.455 -34089.006 3.9109772e-09 -507.40527 -3.1492405e-09 Loop time of 8.91e-07 on 1 procs for 0 steps with 72 atoms 224.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.91e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156128 ave 156128 max 156128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156128 Ave neighs/atom = 2168.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.071571599999996849 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.071571599999996849 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 15.071571599999996849 y final 0 8.6884067999999992082 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.071571599999996849 y final 0 8.6884067999999992082 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 15.071571599999996849 y final 0 8.6884067999999992082 z final 0 5.6575066807344045472 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.071571599999996849 y final 0 8.6884067999999992082 z final 0 5.6575066807344045472 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.071571599999996849 y final 0 8.6884067999999992082 z final 0 5.6575066807344045472 xy final 0 xz final 0.028566337800836418687 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.071571599999996849 y final 0 8.6884067999999992082 z final 0 5.6575066807344045472 xy final 0 xz final 0.028566337800836418687 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (15.071572 8.686226 5.6560866) with tilt (0 0.028559168 0) triclinic box = (0 0 0) to (15.071572 8.6884068 5.6560866) with tilt (0 0.028559168 0) triclinic box = (0 0 0) to (15.071572 8.6884068 5.6575067) with tilt (0 0.028559168 0) triclinic box = (0 0 0) to (15.071572 8.6884068 5.6575067) with tilt (0 0.028559168 0) triclinic box = (0 0 0) to (15.071572 8.6884068 5.6575067) with tilt (0 0.028566338 0) triclinic box = (0 0 0) to (15.071572 8.6884068 5.6575067) with tilt (0 0.028566338 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) = 0.18267572 estimated absolute RMS force accuracy = 1.6465073e-05 estimated relative force accuracy = 1.143436e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.22 | 14.22 | 14.22 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6050345 -13.507588 -29153.312 -34630.468 -35030.018 -4.4928577e-10 -511.7207 -2.6295908e-09 -13.507588 -29153.312 -34630.468 -35030.018 -4.4928577e-10 -511.7207 -2.6295908e-09 Loop time of 7.11e-07 on 1 procs for 0 steps with 72 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156048 ave 156048 max 156048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156048 Ave neighs/atom = 2167.3333 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 15.075354624999997455 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.075354624999997455 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 15.075354624999997455 y final 0 8.6905876249999991501 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.075354624999997455 y final 0 8.6905876249999991501 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 15.075354624999997455 y final 0 8.6905876249999991501 z final 0 5.6589267376321785719 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.075354624999997455 y final 0 8.6905876249999991501 z final 0 5.6589267376321785719 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.075354624999997455 y final 0 8.6905876249999991501 z final 0 5.6589267376321785719 xy final 0 xz final 0.028573508066348677487 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.075354624999997455 y final 0 8.6905876249999991501 z final 0 5.6589267376321785719 xy final 0 xz final 0.028573508066348677487 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (15.075355 8.6884068 5.6575067) with tilt (0 0.028566338 0) triclinic box = (0 0 0) to (15.075355 8.6905876 5.6575067) with tilt (0 0.028566338 0) triclinic box = (0 0 0) to (15.075355 8.6905876 5.6589267) with tilt (0 0.028566338 0) triclinic box = (0 0 0) to (15.075355 8.6905876 5.6589267) with tilt (0 0.028566338 0) triclinic box = (0 0 0) to (15.075355 8.6905876 5.6589267) with tilt (0 0.028573508 0) triclinic box = (0 0 0) to (15.075355 8.6905876 5.6589267) with tilt (0 0.028573508 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) = 0.18267315 estimated absolute RMS force accuracy = 1.6463934e-05 estimated relative force accuracy = 1.1433569e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.22 | 14.22 | 14.22 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.60658 -13.507425 -30004.539 -35516.989 -35967.859 5.2771832e-09 -516.10134 -2.6805753e-09 -13.507425 -30004.539 -35516.989 -35967.859 5.2771832e-09 -516.10134 -2.6805753e-09 Loop time of 7.71e-07 on 1 procs for 0 steps with 72 atoms 129.7% 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 | | 7.71e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156008 ave 156008 max 156008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156008 Ave neighs/atom = 2166.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.079137649999998061 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.079137649999998061 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 15.079137649999998061 y final 0 8.6927684500000008683 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.079137649999998061 y final 0 8.6927684500000008683 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 15.079137649999998061 y final 0 8.6927684500000008683 z final 0 5.6603467945299543729 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.079137649999998061 y final 0 8.6927684500000008683 z final 0 5.6603467945299543729 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.079137649999998061 y final 0 8.6927684500000008683 z final 0 5.6603467945299543729 xy final 0 xz final 0.028580678331860936287 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.079137649999998061 y final 0 8.6927684500000008683 z final 0 5.6603467945299543729 xy final 0 xz final 0.028580678331860936287 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (15.079138 8.6905876 5.6589267) with tilt (0 0.028573508 0) triclinic box = (0 0 0) to (15.079138 8.6927685 5.6589267) with tilt (0 0.028573508 0) triclinic box = (0 0 0) to (15.079138 8.6927685 5.6603468) with tilt (0 0.028573508 0) triclinic box = (0 0 0) to (15.079138 8.6927685 5.6603468) with tilt (0 0.028573508 0) triclinic box = (0 0 0) to (15.079138 8.6927685 5.6603468) with tilt (0 0.028580678 0) triclinic box = (0 0 0) to (15.079138 8.6927685 5.6603468) with tilt (0 0.028580678 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) = 0.18267057 estimated absolute RMS force accuracy = 1.6462801e-05 estimated relative force accuracy = 1.1432782e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.22 | 14.22 | 14.22 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6081148 -13.50726 -30853.523 -36401.592 -36904.14 9.7826874e-10 -519.40974 2.1904027e-09 -13.50726 -30853.523 -36401.592 -36904.14 9.7826874e-10 -519.40974 2.1904027e-09 Loop time of 7.51e-07 on 1 procs for 0 steps with 72 atoms 133.2% 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 | | 7.51e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155800 ave 155800 max 155800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155800 Ave neighs/atom = 2163.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.082920674999998667 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.082920674999998667 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 15.082920674999998667 y final 0 8.6949492750000008101 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.082920674999998667 y final 0 8.6949492750000008101 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 15.082920674999998667 y final 0 8.6949492750000008101 z final 0 5.6617668514277283975 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.082920674999998667 y final 0 8.6949492750000008101 z final 0 5.6617668514277283975 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.082920674999998667 y final 0 8.6949492750000008101 z final 0 5.6617668514277283975 xy final 0 xz final 0.028587848597373195086 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.082920674999998667 y final 0 8.6949492750000008101 z final 0 5.6617668514277283975 xy final 0 xz final 0.028587848597373195086 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (15.082921 8.6927685 5.6603468) with tilt (0 0.028580678 0) triclinic box = (0 0 0) to (15.082921 8.6949493 5.6603468) with tilt (0 0.028580678 0) triclinic box = (0 0 0) to (15.082921 8.6949493 5.6617669) with tilt (0 0.028580678 0) triclinic box = (0 0 0) to (15.082921 8.6949493 5.6617669) with tilt (0 0.028580678 0) triclinic box = (0 0 0) to (15.082921 8.6949493 5.6617669) with tilt (0 0.028587849 0) triclinic box = (0 0 0) to (15.082921 8.6949493 5.6617669) with tilt (0 0.028587849 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) = 0.18266799 estimated absolute RMS force accuracy = 1.6461673e-05 estimated relative force accuracy = 1.1431999e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.22 | 14.22 | 14.22 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6096385 -13.507091 -31699.471 -37283.833 -37837.361 2.9912047e-09 -523.41185 -2.0107341e-09 -13.507091 -31699.471 -37283.833 -37837.361 2.9912047e-09 -523.41185 -2.0107341e-09 Loop time of 8.31e-07 on 1 procs for 0 steps with 72 atoms 240.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.31e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155680 ave 155680 max 155680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155680 Ave neighs/atom = 2162.2222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.086703699999997497 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.086703699999997497 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 15.086703699999997497 y final 0 8.6971301000000007519 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.086703699999997497 y final 0 8.6971301000000007519 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 15.086703699999997497 y final 0 8.6971301000000007519 z final 0 5.6631869083255033104 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.086703699999997497 y final 0 8.6971301000000007519 z final 0 5.6631869083255033104 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.086703699999997497 y final 0 8.6971301000000007519 z final 0 5.6631869083255033104 xy final 0 xz final 0.028595018862885450417 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.086703699999997497 y final 0 8.6971301000000007519 z final 0 5.6631869083255033104 xy final 0 xz final 0.028595018862885450417 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (15.086704 8.6949493 5.6617669) with tilt (0 0.028587849 0) triclinic box = (0 0 0) to (15.086704 8.6971301 5.6617669) with tilt (0 0.028587849 0) triclinic box = (0 0 0) to (15.086704 8.6971301 5.6631869) with tilt (0 0.028587849 0) triclinic box = (0 0 0) to (15.086704 8.6971301 5.6631869) with tilt (0 0.028587849 0) triclinic box = (0 0 0) to (15.086704 8.6971301 5.6631869) with tilt (0 0.028595019 0) triclinic box = (0 0 0) to (15.086704 8.6971301 5.6631869) with tilt (0 0.028595019 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) = 0.18266542 estimated absolute RMS force accuracy = 1.6460551e-05 estimated relative force accuracy = 1.143122e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.22 | 14.22 | 14.22 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6111769 -13.506917 -32542.775 -38163.178 -38767.092 6.1331012e-09 -527.57508 -3.9534963e-09 -13.506917 -32542.775 -38163.178 -38767.092 6.1331012e-09 -527.57508 -3.9534963e-09 Loop time of 6.91e-07 on 1 procs for 0 steps with 72 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155552 ave 155552 max 155552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155552 Ave neighs/atom = 2160.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.090486724999996326 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.090486724999996326 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 15.090486724999996326 y final 0 8.6993109249999989174 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.090486724999996326 y final 0 8.6993109249999989174 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 15.090486724999996326 y final 0 8.6993109249999989174 z final 0 5.664606965223277335 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.090486724999996326 y final 0 8.6993109249999989174 z final 0 5.664606965223277335 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.090486724999996326 y final 0 8.6993109249999989174 z final 0 5.664606965223277335 xy final 0 xz final 0.028602189128397709217 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.090486724999996326 y final 0 8.6993109249999989174 z final 0 5.664606965223277335 xy final 0 xz final 0.028602189128397709217 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (15.090487 8.6971301 5.6631869) with tilt (0 0.028595019 0) triclinic box = (0 0 0) to (15.090487 8.6993109 5.6631869) with tilt (0 0.028595019 0) triclinic box = (0 0 0) to (15.090487 8.6993109 5.664607) with tilt (0 0.028595019 0) triclinic box = (0 0 0) to (15.090487 8.6993109 5.664607) with tilt (0 0.028595019 0) triclinic box = (0 0 0) to (15.090487 8.6993109 5.664607) with tilt (0 0.028602189 0) triclinic box = (0 0 0) to (15.090487 8.6993109 5.664607) with tilt (0 0.028602189 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) = 0.18266285 estimated absolute RMS force accuracy = 1.6459434e-05 estimated relative force accuracy = 1.1430444e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.22 | 14.22 | 14.22 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6127018 -13.506737 -33383.756 -39039.077 -39693.279 3.3092236e-09 -531.23184 -2.3818339e-09 -13.506737 -33383.756 -39039.077 -39693.279 3.3092236e-09 -531.23184 -2.3818339e-09 Loop time of 8.92e-07 on 1 procs for 0 steps with 72 atoms 224.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155372 ave 155372 max 155372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155372 Ave neighs/atom = 2157.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.094269749999998709 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.094269749999998709 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 15.094269749999998709 y final 0 8.7014917500000006356 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.094269749999998709 y final 0 8.7014917500000006356 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 15.094269749999998709 y final 0 8.7014917500000006356 z final 0 5.6660270221210531361 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.094269749999998709 y final 0 8.7014917500000006356 z final 0 5.6660270221210531361 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.094269749999998709 y final 0 8.7014917500000006356 z final 0 5.6660270221210531361 xy final 0 xz final 0.028609359393909968017 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.094269749999998709 y final 0 8.7014917500000006356 z final 0 5.6660270221210531361 xy final 0 xz final 0.028609359393909968017 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (15.09427 8.6993109 5.664607) with tilt (0 0.028602189 0) triclinic box = (0 0 0) to (15.09427 8.7014918 5.664607) with tilt (0 0.028602189 0) triclinic box = (0 0 0) to (15.09427 8.7014918 5.666027) with tilt (0 0.028602189 0) triclinic box = (0 0 0) to (15.09427 8.7014918 5.666027) with tilt (0 0.028602189 0) triclinic box = (0 0 0) to (15.09427 8.7014918 5.666027) with tilt (0 0.028609359 0) triclinic box = (0 0 0) to (15.09427 8.7014918 5.666027) with tilt (0 0.028609359 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) = 0.18266027 estimated absolute RMS force accuracy = 1.6458323e-05 estimated relative force accuracy = 1.1429673e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.22 | 14.22 | 14.22 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6142074 -13.506553 -34221.382 -39912.28 -40617.097 2.1613181e-09 -534.8422 -2.8824617e-09 -13.506553 -34221.382 -39912.28 -40617.097 2.1613181e-09 -534.8422 -2.8824617e-09 Loop time of 9.32e-07 on 1 procs for 0 steps with 72 atoms 214.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155212 ave 155212 max 155212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155212 Ave neighs/atom = 2155.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.098052774999997538 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.098052774999997538 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 15.098052774999997538 y final 0 8.7036725750000005775 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.098052774999997538 y final 0 8.7036725750000005775 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 15.098052774999997538 y final 0 8.7036725750000005775 z final 0 5.6674470790188271607 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.098052774999997538 y final 0 8.7036725750000005775 z final 0 5.6674470790188271607 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.098052774999997538 y final 0 8.7036725750000005775 z final 0 5.6674470790188271607 xy final 0 xz final 0.028616529659422226817 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.098052774999997538 y final 0 8.7036725750000005775 z final 0 5.6674470790188271607 xy final 0 xz final 0.028616529659422226817 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (15.098053 8.7014918 5.666027) with tilt (0 0.028609359 0) triclinic box = (0 0 0) to (15.098053 8.7036726 5.666027) with tilt (0 0.028609359 0) triclinic box = (0 0 0) to (15.098053 8.7036726 5.6674471) with tilt (0 0.028609359 0) triclinic box = (0 0 0) to (15.098053 8.7036726 5.6674471) with tilt (0 0.028609359 0) triclinic box = (0 0 0) to (15.098053 8.7036726 5.6674471) with tilt (0 0.02861653 0) triclinic box = (0 0 0) to (15.098053 8.7036726 5.6674471) with tilt (0 0.02861653 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) = 0.1826577 estimated absolute RMS force accuracy = 1.6457219e-05 estimated relative force accuracy = 1.1428906e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.22 | 14.22 | 14.22 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6157247 -13.506367 -35056.328 -40783.145 -41538.673 4.3743446e-09 -538.58116 -1.8558277e-09 -13.506367 -35056.328 -40783.145 -41538.673 4.3743446e-09 -538.58116 -1.8558277e-09 Loop time of 7.72e-07 on 1 procs for 0 steps with 72 atoms 259.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155060 ave 155060 max 155060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155060 Ave neighs/atom = 2153.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.101835799999998144 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.101835799999998144 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 15.101835799999998144 y final 0 8.7058534000000005193 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.101835799999998144 y final 0 8.7058534000000005193 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 15.101835799999998144 y final 0 8.7058534000000005193 z final 0 5.6688671359166020736 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.101835799999998144 y final 0 8.7058534000000005193 z final 0 5.6688671359166020736 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.101835799999998144 y final 0 8.7058534000000005193 z final 0 5.6688671359166020736 xy final 0 xz final 0.028623699924934485617 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.101835799999998144 y final 0 8.7058534000000005193 z final 0 5.6688671359166020736 xy final 0 xz final 0.028623699924934485617 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (15.101836 8.7036726 5.6674471) with tilt (0 0.02861653 0) triclinic box = (0 0 0) to (15.101836 8.7058534 5.6674471) with tilt (0 0.02861653 0) triclinic box = (0 0 0) to (15.101836 8.7058534 5.6688671) with tilt (0 0.02861653 0) triclinic box = (0 0 0) to (15.101836 8.7058534 5.6688671) with tilt (0 0.02861653 0) triclinic box = (0 0 0) to (15.101836 8.7058534 5.6688671) with tilt (0 0.0286237 0) triclinic box = (0 0 0) to (15.101836 8.7058534 5.6688671) with tilt (0 0.0286237 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) = 0.18265513 estimated absolute RMS force accuracy = 1.6456119e-05 estimated relative force accuracy = 1.1428142e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.22 | 14.22 | 14.22 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6172381 -13.506174 -35889.563 -41649.861 -42456.506 4.2582865e-09 -542.50611 -7.018275e-09 -13.506174 -35889.563 -41649.861 -42456.506 4.2582865e-09 -542.50611 -7.018275e-09 Loop time of 7.11e-07 on 1 procs for 0 steps with 72 atoms 281.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155012 ave 155012 max 155012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155012 Ave neighs/atom = 2152.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.105618824999996974 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.105618824999996974 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 15.105618824999996974 y final 0 8.7080342250000004611 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.105618824999996974 y final 0 8.7080342250000004611 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 15.105618824999996974 y final 0 8.7080342250000004611 z final 0 5.6702871928143760982 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.105618824999996974 y final 0 8.7080342250000004611 z final 0 5.6702871928143760982 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.105618824999996974 y final 0 8.7080342250000004611 z final 0 5.6702871928143760982 xy final 0 xz final 0.028630870190446740947 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.105618824999996974 y final 0 8.7080342250000004611 z final 0 5.6702871928143760982 xy final 0 xz final 0.028630870190446740947 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (15.105619 8.7058534 5.6688671) with tilt (0 0.0286237 0) triclinic box = (0 0 0) to (15.105619 8.7080342 5.6688671) with tilt (0 0.0286237 0) triclinic box = (0 0 0) to (15.105619 8.7080342 5.6702872) with tilt (0 0.0286237 0) triclinic box = (0 0 0) to (15.105619 8.7080342 5.6702872) with tilt (0 0.0286237 0) triclinic box = (0 0 0) to (15.105619 8.7080342 5.6702872) with tilt (0 0.02863087 0) triclinic box = (0 0 0) to (15.105619 8.7080342 5.6702872) with tilt (0 0.02863087 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) = 0.18265256 estimated absolute RMS force accuracy = 1.6455026e-05 estimated relative force accuracy = 1.1427383e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.22 | 14.22 | 14.22 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6187353 -13.505977 -36720.055 -42515.381 -43371.52 5.0907982e-09 -546.33735 3.5945287e-10 -13.505977 -36720.055 -42515.381 -43371.52 5.0907982e-09 -546.33735 3.5945287e-10 Loop time of 7.31e-07 on 1 procs for 0 steps with 72 atoms 136.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154900 ave 154900 max 154900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154900 Ave neighs/atom = 2151.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.109401849999999357 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.109401849999999357 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 15.109401849999999357 y final 0 8.710215050000000403 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.109401849999999357 y final 0 8.710215050000000403 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 15.109401849999999357 y final 0 8.710215050000000403 z final 0 5.6717072497121518992 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.109401849999999357 y final 0 8.710215050000000403 z final 0 5.6717072497121518992 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.109401849999999357 y final 0 8.710215050000000403 z final 0 5.6717072497121518992 xy final 0 xz final 0.028638040455959003217 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.109401849999999357 y final 0 8.710215050000000403 z final 0 5.6717072497121518992 xy final 0 xz final 0.028638040455959003217 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (15.109402 8.7080342 5.6702872) with tilt (0 0.02863087 0) triclinic box = (0 0 0) to (15.109402 8.7102151 5.6702872) with tilt (0 0.02863087 0) triclinic box = (0 0 0) to (15.109402 8.7102151 5.6717072) with tilt (0 0.02863087 0) triclinic box = (0 0 0) to (15.109402 8.7102151 5.6717072) with tilt (0 0.02863087 0) triclinic box = (0 0 0) to (15.109402 8.7102151 5.6717072) with tilt (0 0.02863804 0) triclinic box = (0 0 0) to (15.109402 8.7102151 5.6717072) with tilt (0 0.02863804 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) = 0.18264999 estimated absolute RMS force accuracy = 1.6453939e-05 estimated relative force accuracy = 1.1426628e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.22 | 14.22 | 14.22 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6202303 -13.505776 -37546.709 -43377.137 -44283.022 5.645486e-09 -550.10285 -6.5097878e-09 -13.505776 -37546.709 -43377.137 -44283.022 5.645486e-09 -550.10285 -6.5097878e-09 Loop time of 7.02e-07 on 1 procs for 0 steps with 72 atoms 142.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154748 ave 154748 max 154748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154748 Ave neighs/atom = 2149.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.113184874999998186 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.113184874999998186 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 15.113184874999998186 y final 0 8.7123958750000003448 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.113184874999998186 y final 0 8.7123958750000003448 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 15.113184874999998186 y final 0 8.7123958750000003448 z final 0 5.6731273066099259239 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.113184874999998186 y final 0 8.7123958750000003448 z final 0 5.6731273066099259239 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.113184874999998186 y final 0 8.7123958750000003448 z final 0 5.6731273066099259239 xy final 0 xz final 0.028645210721471258547 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.113184874999998186 y final 0 8.7123958750000003448 z final 0 5.6731273066099259239 xy final 0 xz final 0.028645210721471258547 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (15.113185 8.7102151 5.6717072) with tilt (0 0.02863804 0) triclinic box = (0 0 0) to (15.113185 8.7123959 5.6717072) with tilt (0 0.02863804 0) triclinic box = (0 0 0) to (15.113185 8.7123959 5.6731273) with tilt (0 0.02863804 0) triclinic box = (0 0 0) to (15.113185 8.7123959 5.6731273) with tilt (0 0.02863804 0) triclinic box = (0 0 0) to (15.113185 8.7123959 5.6731273) with tilt (0 0.028645211 0) triclinic box = (0 0 0) to (15.113185 8.7123959 5.6731273) with tilt (0 0.028645211 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) = 0.18264742 estimated absolute RMS force accuracy = 1.6452857e-05 estimated relative force accuracy = 1.1425877e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.22 | 14.22 | 14.22 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6217352 -13.505572 -38371.27 -44236.204 -45192.447 3.6506741e-09 -554.32937 -1.0386099e-08 -13.505572 -38371.27 -44236.204 -45192.447 3.6506741e-09 -554.32937 -1.0386099e-08 Loop time of 7.82e-07 on 1 procs for 0 steps with 72 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154680 ave 154680 max 154680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154680 Ave neighs/atom = 2148.3333 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 15.116967899999997016 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.116967899999997016 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 15.116967899999997016 y final 0 8.7145767000000002866 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.116967899999997016 y final 0 8.7145767000000002866 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 15.116967899999997016 y final 0 8.7145767000000002866 z final 0 5.6745473635077008367 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.116967899999997016 y final 0 8.7145767000000002866 z final 0 5.6745473635077008367 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.116967899999997016 y final 0 8.7145767000000002866 z final 0 5.6745473635077008367 xy final 0 xz final 0.028652380986983517347 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.116967899999997016 y final 0 8.7145767000000002866 z final 0 5.6745473635077008367 xy final 0 xz final 0.028652380986983517347 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (15.116968 8.7123959 5.6731273) with tilt (0 0.028645211 0) triclinic box = (0 0 0) to (15.116968 8.7145767 5.6731273) with tilt (0 0.028645211 0) triclinic box = (0 0 0) to (15.116968 8.7145767 5.6745474) with tilt (0 0.028645211 0) triclinic box = (0 0 0) to (15.116968 8.7145767 5.6745474) with tilt (0 0.028645211 0) triclinic box = (0 0 0) to (15.116968 8.7145767 5.6745474) with tilt (0 0.028652381 0) triclinic box = (0 0 0) to (15.116968 8.7145767 5.6745474) with tilt (0 0.028652381 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) = 0.18264485 estimated absolute RMS force accuracy = 1.6451782e-05 estimated relative force accuracy = 1.142513e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.7 | 12.7 | 12.7 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6232246 -13.505362 -39193.629 -45092.75 -46098.919 6.4696409e-09 -558.27533 -7.5564705e-09 -13.505362 -39193.629 -45092.75 -46098.919 6.4696409e-09 -558.27533 -7.5564705e-09 Loop time of 8.81e-07 on 1 procs for 0 steps with 72 atoms 227.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.81e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154528 ave 154528 max 154528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154528 Ave neighs/atom = 2146.2222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.120750924999997622 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.120750924999997622 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 15.120750924999997622 y final 0 8.7167575250000002285 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.120750924999997622 y final 0 8.7167575250000002285 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 15.120750924999997622 y final 0 8.7167575250000002285 z final 0 5.6759674204054757496 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.120750924999997622 y final 0 8.7167575250000002285 z final 0 5.6759674204054757496 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.120750924999997622 y final 0 8.7167575250000002285 z final 0 5.6759674204054757496 xy final 0 xz final 0.028659551252495772677 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.120750924999997622 y final 0 8.7167575250000002285 z final 0 5.6759674204054757496 xy final 0 xz final 0.028659551252495772677 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (15.120751 8.7145767 5.6745474) with tilt (0 0.028652381 0) triclinic box = (0 0 0) to (15.120751 8.7167575 5.6745474) with tilt (0 0.028652381 0) triclinic box = (0 0 0) to (15.120751 8.7167575 5.6759674) with tilt (0 0.028652381 0) triclinic box = (0 0 0) to (15.120751 8.7167575 5.6759674) with tilt (0 0.028652381 0) triclinic box = (0 0 0) to (15.120751 8.7167575 5.6759674) with tilt (0 0.028659551 0) triclinic box = (0 0 0) to (15.120751 8.7167575 5.6759674) with tilt (0 0.028659551 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) = 0.18264228 estimated absolute RMS force accuracy = 1.6450713e-05 estimated relative force accuracy = 1.1424388e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.22 | 14.22 | 14.22 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6247081 -13.505148 -40013.072 -45945.671 -47002.209 3.552378e-09 -562.06313 -1.7564646e-09 -13.505148 -40013.072 -45945.671 -47002.209 3.552378e-09 -562.06313 -1.7564646e-09 Loop time of 1.012e-06 on 1 procs for 0 steps with 72 atoms 197.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.012e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154348 ave 154348 max 154348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154348 Ave neighs/atom = 2143.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.124533949999998228 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.124533949999998228 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 15.124533949999998228 y final 0 8.7189383500000001703 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.124533949999998228 y final 0 8.7189383500000001703 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 15.124533949999998228 y final 0 8.7189383500000001703 z final 0 5.6773874773032506624 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.124533949999998228 y final 0 8.7189383500000001703 z final 0 5.6773874773032506624 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.124533949999998228 y final 0 8.7189383500000001703 z final 0 5.6773874773032506624 xy final 0 xz final 0.028666721518008034947 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.124533949999998228 y final 0 8.7189383500000001703 z final 0 5.6773874773032506624 xy final 0 xz final 0.028666721518008034947 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (15.124534 8.7167575 5.6759674) with tilt (0 0.028659551 0) triclinic box = (0 0 0) to (15.124534 8.7189384 5.6759674) with tilt (0 0.028659551 0) triclinic box = (0 0 0) to (15.124534 8.7189384 5.6773875) with tilt (0 0.028659551 0) triclinic box = (0 0 0) to (15.124534 8.7189384 5.6773875) with tilt (0 0.028659551 0) triclinic box = (0 0 0) to (15.124534 8.7189384 5.6773875) with tilt (0 0.028666722 0) triclinic box = (0 0 0) to (15.124534 8.7189384 5.6773875) with tilt (0 0.028666722 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) = 0.18263971 estimated absolute RMS force accuracy = 1.644965e-05 estimated relative force accuracy = 1.142365e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.7 | 12.7 | 12.7 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6261887 -13.50493 -40829.954 -46797.506 -47902.75 7.729397e-09 -565.97214 -6.6025922e-09 -13.50493 -40829.954 -46797.506 -47902.75 7.729397e-09 -565.97214 -6.6025922e-09 Loop time of 9.72e-07 on 1 procs for 0 steps with 72 atoms 205.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.72e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154228 ave 154228 max 154228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154228 Ave neighs/atom = 2142.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*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 15.128316974999998834 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.128316974999998834 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 15.128316974999998834 y final 0 8.7211191750000001122 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.128316974999998834 y final 0 8.7211191750000001122 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 15.128316974999998834 y final 0 8.7211191750000001122 z final 0 5.6788075342010246871 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.128316974999998834 y final 0 8.7211191750000001122 z final 0 5.6788075342010246871 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.128316974999998834 y final 0 8.7211191750000001122 z final 0 5.6788075342010246871 xy final 0 xz final 0.028673891783520290277 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.128316974999998834 y final 0 8.7211191750000001122 z final 0 5.6788075342010246871 xy final 0 xz final 0.028673891783520290277 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (15.128317 8.7189384 5.6773875) with tilt (0 0.028666722 0) triclinic box = (0 0 0) to (15.128317 8.7211192 5.6773875) with tilt (0 0.028666722 0) triclinic box = (0 0 0) to (15.128317 8.7211192 5.6788075) with tilt (0 0.028666722 0) triclinic box = (0 0 0) to (15.128317 8.7211192 5.6788075) with tilt (0 0.028666722 0) triclinic box = (0 0 0) to (15.128317 8.7211192 5.6788075) with tilt (0 0.028673892 0) triclinic box = (0 0 0) to (15.128317 8.7211192 5.6788075) with tilt (0 0.028673892 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) = 0.18263714 estimated absolute RMS force accuracy = 1.6448593e-05 estimated relative force accuracy = 1.1422916e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.22 | 14.22 | 14.22 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6276683 -13.50471 -41644.082 -47645.367 -48800.845 5.0759651e-09 -569.83938 -4.3648629e-09 -13.50471 -41644.082 -47645.367 -48800.845 5.0759651e-09 -569.83938 -4.3648629e-09 Loop time of 9.12e-07 on 1 procs for 0 steps with 72 atoms 219.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154052 ave 154052 max 154052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154052 Ave neighs/atom = 2139.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.132099999999997664 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.132099999999997664 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 15.132099999999997664 y final 0 8.723300000000000054 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.132099999999997664 y final 0 8.723300000000000054 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 15.132099999999997664 y final 0 8.723300000000000054 z final 0 5.6802275910987995999 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.132099999999997664 y final 0 8.723300000000000054 z final 0 5.6802275910987995999 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.132099999999997664 y final 0 8.723300000000000054 z final 0 5.6802275910987995999 xy final 0 xz final 0.028681062049032549077 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.132099999999997664 y final 0 8.723300000000000054 z final 0 5.6802275910987995999 xy final 0 xz final 0.028681062049032549077 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (15.1321 8.7211192 5.6788075) with tilt (0 0.028673892 0) triclinic box = (0 0 0) to (15.1321 8.7233 5.6788075) with tilt (0 0.028673892 0) triclinic box = (0 0 0) to (15.1321 8.7233 5.6802276) with tilt (0 0.028673892 0) triclinic box = (0 0 0) to (15.1321 8.7233 5.6802276) with tilt (0 0.028673892 0) triclinic box = (0 0 0) to (15.1321 8.7233 5.6802276) with tilt (0 0.028681062 0) triclinic box = (0 0 0) to (15.1321 8.7233 5.6802276) with tilt (0 0.028681062 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) = 0.18263458 estimated absolute RMS force accuracy = 1.6447543e-05 estimated relative force accuracy = 1.1422186e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.22 | 14.22 | 14.22 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.629142 -13.50448 -42455.672 -48490.906 -49695.407 9.3850587e-09 -573.55631 -6.3785536e-09 -13.50448 -42455.672 -48490.906 -49695.407 9.3850587e-09 -573.55631 -6.3785536e-09 Loop time of 8.41e-07 on 1 procs for 0 steps with 72 atoms 118.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.41e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 153944 ave 153944 max 153944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 153944 Ave neighs/atom = 2138.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.13588302499999827 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.13588302499999827 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 15.13588302499999827 y final 0 8.7254808249999999958 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.13588302499999827 y final 0 8.7254808249999999958 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 15.13588302499999827 y final 0 8.7254808249999999958 z final 0 5.6816476479965745128 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.13588302499999827 y final 0 8.7254808249999999958 z final 0 5.6816476479965745128 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.13588302499999827 y final 0 8.7254808249999999958 z final 0 5.6816476479965745128 xy final 0 xz final 0.028688232314544807877 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.13588302499999827 y final 0 8.7254808249999999958 z final 0 5.6816476479965745128 xy final 0 xz final 0.028688232314544807877 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (15.135883 8.7233 5.6802276) with tilt (0 0.028681062 0) triclinic box = (0 0 0) to (15.135883 8.7254808 5.6802276) with tilt (0 0.028681062 0) triclinic box = (0 0 0) to (15.135883 8.7254808 5.6816476) with tilt (0 0.028681062 0) triclinic box = (0 0 0) to (15.135883 8.7254808 5.6816476) with tilt (0 0.028681062 0) triclinic box = (0 0 0) to (15.135883 8.7254808 5.6816476) with tilt (0 0.028688232 0) triclinic box = (0 0 0) to (15.135883 8.7254808 5.6816476) with tilt (0 0.028688232 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) = 0.18263201 estimated absolute RMS force accuracy = 1.6446499e-05 estimated relative force accuracy = 1.1421461e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.22 | 14.22 | 14.22 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6306001 -13.50425 -43264.844 -49334.222 -50587.06 5.8271745e-09 -577.49588 -6.1059307e-09 -13.50425 -43264.844 -49334.222 -50587.06 5.8271745e-09 -577.49588 -6.1059307e-09 Loop time of 8.42e-07 on 1 procs for 0 steps with 72 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 153712 ave 153712 max 153712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 153712 Ave neighs/atom = 2134.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.139666049999997099 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.139666049999997099 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 15.139666049999997099 y final 0 8.7276616499999999377 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.139666049999997099 y final 0 8.7276616499999999377 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 15.139666049999997099 y final 0 8.7276616499999999377 z final 0 5.6830677048943485374 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.139666049999997099 y final 0 8.7276616499999999377 z final 0 5.6830677048943485374 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.139666049999997099 y final 0 8.7276616499999999377 z final 0 5.6830677048943485374 xy final 0 xz final 0.028695402580057063208 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.139666049999997099 y final 0 8.7276616499999999377 z final 0 5.6830677048943485374 xy final 0 xz final 0.028695402580057063208 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (15.139666 8.7254808 5.6816476) with tilt (0 0.028688232 0) triclinic box = (0 0 0) to (15.139666 8.7276616 5.6816476) with tilt (0 0.028688232 0) triclinic box = (0 0 0) to (15.139666 8.7276616 5.6830677) with tilt (0 0.028688232 0) triclinic box = (0 0 0) to (15.139666 8.7276616 5.6830677) with tilt (0 0.028688232 0) triclinic box = (0 0 0) to (15.139666 8.7276616 5.6830677) with tilt (0 0.028695403 0) triclinic box = (0 0 0) to (15.139666 8.7276616 5.6830677) with tilt (0 0.028695403 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) = 0.18262945 estimated absolute RMS force accuracy = 1.6445461e-05 estimated relative force accuracy = 1.1420741e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.22 | 14.22 | 14.22 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6320663 -13.504015 -44071.714 -50174.947 -51476.764 8.4530061e-09 -580.91203 -1.0477684e-08 -13.504015 -44071.714 -50174.947 -51476.764 8.4530061e-09 -580.91203 -1.0477684e-08 Loop time of 8.02e-07 on 1 procs for 0 steps with 72 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 153568 ave 153568 max 153568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 153568 Ave neighs/atom = 2132.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.143449074999997706 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.143449074999997706 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 15.143449074999997706 y final 0 8.7298424749999998795 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.143449074999997706 y final 0 8.7298424749999998795 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 15.143449074999997706 y final 0 8.7298424749999998795 z final 0 5.6844877617921234503 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.143449074999997706 y final 0 8.7298424749999998795 z final 0 5.6844877617921234503 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.143449074999997706 y final 0 8.7298424749999998795 z final 0 5.6844877617921234503 xy final 0 xz final 0.028702572845569325477 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.143449074999997706 y final 0 8.7298424749999998795 z final 0 5.6844877617921234503 xy final 0 xz final 0.028702572845569325477 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (15.143449 8.7276616 5.6830677) with tilt (0 0.028695403 0) triclinic box = (0 0 0) to (15.143449 8.7298425 5.6830677) with tilt (0 0.028695403 0) triclinic box = (0 0 0) to (15.143449 8.7298425 5.6844878) with tilt (0 0.028695403 0) triclinic box = (0 0 0) to (15.143449 8.7298425 5.6844878) with tilt (0 0.028695403 0) triclinic box = (0 0 0) to (15.143449 8.7298425 5.6844878) with tilt (0 0.028702573 0) triclinic box = (0 0 0) to (15.143449 8.7298425 5.6844878) with tilt (0 0.028702573 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) = 0.18262688 estimated absolute RMS force accuracy = 1.644443e-05 estimated relative force accuracy = 1.1420024e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.22 | 14.22 | 14.22 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.633527 -13.503776 -44876.105 -51012.656 -52363.907 5.2341979e-09 -584.72323 -9.104313e-09 -13.503776 -44876.105 -51012.656 -52363.907 5.2341979e-09 -584.72323 -9.104313e-09 Loop time of 9.02e-07 on 1 procs for 0 steps with 72 atoms 110.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 153492 ave 153492 max 153492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 153492 Ave neighs/atom = 2131.8333 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 15.147232099999996535 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.147232099999996535 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 15.147232099999996535 y final 0 8.7320232999999998214 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.147232099999996535 y final 0 8.7320232999999998214 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 15.147232099999996535 y final 0 8.7320232999999998214 z final 0 5.6859078186898974749 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.147232099999996535 y final 0 8.7320232999999998214 z final 0 5.6859078186898974749 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.147232099999996535 y final 0 8.7320232999999998214 z final 0 5.6859078186898974749 xy final 0 xz final 0.028709743111081577338 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.147232099999996535 y final 0 8.7320232999999998214 z final 0 5.6859078186898974749 xy final 0 xz final 0.028709743111081577338 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (15.147232 8.7298425 5.6844878) with tilt (0 0.028702573 0) triclinic box = (0 0 0) to (15.147232 8.7320233 5.6844878) with tilt (0 0.028702573 0) triclinic box = (0 0 0) to (15.147232 8.7320233 5.6859078) with tilt (0 0.028702573 0) triclinic box = (0 0 0) to (15.147232 8.7320233 5.6859078) with tilt (0 0.028702573 0) triclinic box = (0 0 0) to (15.147232 8.7320233 5.6859078) with tilt (0 0.028709743 0) triclinic box = (0 0 0) to (15.147232 8.7320233 5.6859078) with tilt (0 0.028709743 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) = 0.18262432 estimated absolute RMS force accuracy = 1.6443405e-05 estimated relative force accuracy = 1.1419313e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.22 | 14.22 | 14.22 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.634981 -13.503532 -45677.729 -51848.388 -53246.664 1.1486311e-08 -588.45125 -9.1224528e-09 -13.503532 -45677.729 -51848.388 -53246.664 1.1486311e-08 -588.45125 -9.1224528e-09 Loop time of 7.51e-07 on 1 procs for 0 steps with 72 atoms 133.2% 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 | | 7.51e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 153344 ave 153344 max 153344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 153344 Ave neighs/atom = 2129.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.151015124999997141 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.151015124999997141 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 15.151015124999997141 y final 0 8.7342041249999997632 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.151015124999997141 y final 0 8.7342041249999997632 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 15.151015124999997141 y final 0 8.7342041249999997632 z final 0 5.687327875587673276 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.151015124999997141 y final 0 8.7342041249999997632 z final 0 5.687327875587673276 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.151015124999997141 y final 0 8.7342041249999997632 z final 0 5.687327875587673276 xy final 0 xz final 0.028716913376593839607 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.151015124999997141 y final 0 8.7342041249999997632 z final 0 5.687327875587673276 xy final 0 xz final 0.028716913376593839607 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (15.151015 8.7320233 5.6859078) with tilt (0 0.028709743 0) triclinic box = (0 0 0) to (15.151015 8.7342041 5.6859078) with tilt (0 0.028709743 0) triclinic box = (0 0 0) to (15.151015 8.7342041 5.6873279) with tilt (0 0.028709743 0) triclinic box = (0 0 0) to (15.151015 8.7342041 5.6873279) with tilt (0 0.028709743 0) triclinic box = (0 0 0) to (15.151015 8.7342041 5.6873279) with tilt (0 0.028716913 0) triclinic box = (0 0 0) to (15.151015 8.7342041 5.6873279) with tilt (0 0.028716913 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) = 0.18262175 estimated absolute RMS force accuracy = 1.6442387e-05 estimated relative force accuracy = 1.1418606e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.22 | 14.22 | 14.22 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6364171 -13.503286 -46476.602 -52681.36 -54127.746 9.8828366e-09 -592.21647 -8.627998e-09 -13.503286 -46476.602 -52681.36 -54127.746 9.8828366e-09 -592.21647 -8.627998e-09 Loop time of 7.21e-07 on 1 procs for 0 steps with 72 atoms 277.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 153260 ave 153260 max 153260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 153260 Ave neighs/atom = 2128.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.154798149999997747 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.154798149999997747 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 15.154798149999997747 y final 0 8.736384949999999705 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.154798149999997747 y final 0 8.736384949999999705 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 15.154798149999997747 y final 0 8.736384949999999705 z final 0 5.6887479324854481888 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.154798149999997747 y final 0 8.736384949999999705 z final 0 5.6887479324854481888 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.154798149999997747 y final 0 8.736384949999999705 z final 0 5.6887479324854481888 xy final 0 xz final 0.028724083642106098407 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.154798149999997747 y final 0 8.736384949999999705 z final 0 5.6887479324854481888 xy final 0 xz final 0.028724083642106098407 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (15.154798 8.7342041 5.6873279) with tilt (0 0.028716913 0) triclinic box = (0 0 0) to (15.154798 8.7363849 5.6873279) with tilt (0 0.028716913 0) triclinic box = (0 0 0) to (15.154798 8.7363849 5.6887479) with tilt (0 0.028716913 0) triclinic box = (0 0 0) to (15.154798 8.7363849 5.6887479) with tilt (0 0.028716913 0) triclinic box = (0 0 0) to (15.154798 8.7363849 5.6887479) with tilt (0 0.028724084 0) triclinic box = (0 0 0) to (15.154798 8.7363849 5.6887479) with tilt (0 0.028724084 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) = 0.18261919 estimated absolute RMS force accuracy = 1.6441376e-05 estimated relative force accuracy = 1.1417904e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.7 | 12.7 | 12.7 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6378695 -13.503031 -47272.918 -53510.571 -55005.864 1.0349136e-08 -596.06799 -1.0129793e-08 -13.503031 -47272.918 -53510.571 -55005.864 1.0349136e-08 -596.06799 -1.0129793e-08 Loop time of 7.81e-07 on 1 procs for 0 steps with 72 atoms 128.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.81e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 153128 ave 153128 max 153128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 153128 Ave neighs/atom = 2126.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.158581174999996577 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.158581174999996577 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 15.158581174999996577 y final 0 8.7385657749999996469 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.158581174999996577 y final 0 8.7385657749999996469 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 15.158581174999996577 y final 0 8.7385657749999996469 z final 0 5.6901679893832222135 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.158581174999996577 y final 0 8.7385657749999996469 z final 0 5.6901679893832222135 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.158581174999996577 y final 0 8.7385657749999996469 z final 0 5.6901679893832222135 xy final 0 xz final 0.028731253907618353738 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.158581174999996577 y final 0 8.7385657749999996469 z final 0 5.6901679893832222135 xy final 0 xz final 0.028731253907618353738 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (15.158581 8.7363849 5.6887479) with tilt (0 0.028724084 0) triclinic box = (0 0 0) to (15.158581 8.7385658 5.6887479) with tilt (0 0.028724084 0) triclinic box = (0 0 0) to (15.158581 8.7385658 5.690168) with tilt (0 0.028724084 0) triclinic box = (0 0 0) to (15.158581 8.7385658 5.690168) with tilt (0 0.028724084 0) triclinic box = (0 0 0) to (15.158581 8.7385658 5.690168) with tilt (0 0.028731254 0) triclinic box = (0 0 0) to (15.158581 8.7385658 5.690168) with tilt (0 0.028731254 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) = 0.18261663 estimated absolute RMS force accuracy = 1.6440371e-05 estimated relative force accuracy = 1.1417206e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.22 | 14.22 | 14.22 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6393095 -13.502776 -48066.879 -54337.845 -55881.363 1.1077735e-08 -600.18033 -6.0144035e-09 -13.502776 -48066.879 -54337.845 -55881.363 1.1077735e-08 -600.18033 -6.0144035e-09 Loop time of 7.21e-07 on 1 procs for 0 steps with 72 atoms 138.7% 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 | | 7.21e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 153008 ave 153008 max 153008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 153008 Ave neighs/atom = 2125.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.162364199999997183 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.162364199999997183 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 15.162364199999997183 y final 0 8.7407465999999995887 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.162364199999997183 y final 0 8.7407465999999995887 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 15.162364199999997183 y final 0 8.7407465999999995887 z final 0 5.6915880462809971263 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.162364199999997183 y final 0 8.7407465999999995887 z final 0 5.6915880462809971263 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.162364199999997183 y final 0 8.7407465999999995887 z final 0 5.6915880462809971263 xy final 0 xz final 0.028738424173130612538 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.162364199999997183 y final 0 8.7407465999999995887 z final 0 5.6915880462809971263 xy final 0 xz final 0.028738424173130612538 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (15.162364 8.7385658 5.690168) with tilt (0 0.028731254 0) triclinic box = (0 0 0) to (15.162364 8.7407466 5.690168) with tilt (0 0.028731254 0) triclinic box = (0 0 0) to (15.162364 8.7407466 5.691588) with tilt (0 0.028731254 0) triclinic box = (0 0 0) to (15.162364 8.7407466 5.691588) with tilt (0 0.028731254 0) triclinic box = (0 0 0) to (15.162364 8.7407466 5.691588) with tilt (0 0.028738424 0) triclinic box = (0 0 0) to (15.162364 8.7407466 5.691588) with tilt (0 0.028738424 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) = 0.18261406 estimated absolute RMS force accuracy = 1.6439373e-05 estimated relative force accuracy = 1.1416513e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.7 | 12.7 | 12.7 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6407398 -13.502518 -48858.202 -55162.755 -56755.566 9.773368e-09 -604.64141 -6.8810778e-09 -13.502518 -48858.202 -55162.755 -56755.566 9.773368e-09 -604.64141 -6.8810778e-09 Loop time of 6.71e-07 on 1 procs for 0 steps with 72 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 152984 ave 152984 max 152984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152984 Ave neighs/atom = 2124.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.166147224999999565 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.166147224999999565 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 15.166147224999999565 y final 0 8.7429274250000013069 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.166147224999999565 y final 0 8.7429274250000013069 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 15.166147224999999565 y final 0 8.7429274250000013069 z final 0 5.6930081031787720391 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.166147224999999565 y final 0 8.7429274250000013069 z final 0 5.6930081031787720391 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.166147224999999565 y final 0 8.7429274250000013069 z final 0 5.6930081031787720391 xy final 0 xz final 0.028745594438642874807 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.166147224999999565 y final 0 8.7429274250000013069 z final 0 5.6930081031787720391 xy final 0 xz final 0.028745594438642874807 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (15.166147 8.7407466 5.691588) with tilt (0 0.028738424 0) triclinic box = (0 0 0) to (15.166147 8.7429274 5.691588) with tilt (0 0.028738424 0) triclinic box = (0 0 0) to (15.166147 8.7429274 5.6930081) with tilt (0 0.028738424 0) triclinic box = (0 0 0) to (15.166147 8.7429274 5.6930081) with tilt (0 0.028738424 0) triclinic box = (0 0 0) to (15.166147 8.7429274 5.6930081) with tilt (0 0.028745594 0) triclinic box = (0 0 0) to (15.166147 8.7429274 5.6930081) with tilt (0 0.028745594 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) = 0.1826115 estimated absolute RMS force accuracy = 1.6438382e-05 estimated relative force accuracy = 1.1415825e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.22 | 14.22 | 14.22 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6421712 -13.502254 -49647.536 -55985.561 -57626.183 8.7496256e-09 -608.04229 -8.1311458e-09 -13.502254 -49647.536 -55985.561 -57626.183 8.7496256e-09 -608.04229 -8.1311458e-09 Loop time of 7.71e-07 on 1 procs for 0 steps with 72 atoms 259.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 152832 ave 152832 max 152832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152832 Ave neighs/atom = 2122.6667 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 15.169930249999996619 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.169930249999996619 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 15.169930249999996619 y final 0 8.7451082499999994724 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.169930249999996619 y final 0 8.7451082499999994724 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 15.169930249999996619 y final 0 8.7451082499999994724 z final 0 5.6944281600765460638 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.169930249999996619 y final 0 8.7451082499999994724 z final 0 5.6944281600765460638 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.169930249999996619 y final 0 8.7451082499999994724 z final 0 5.6944281600765460638 xy final 0 xz final 0.028752764704155130138 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.169930249999996619 y final 0 8.7451082499999994724 z final 0 5.6944281600765460638 xy final 0 xz final 0.028752764704155130138 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (15.16993 8.7429274 5.6930081) with tilt (0 0.028745594 0) triclinic box = (0 0 0) to (15.16993 8.7451082 5.6930081) with tilt (0 0.028745594 0) triclinic box = (0 0 0) to (15.16993 8.7451082 5.6944282) with tilt (0 0.028745594 0) triclinic box = (0 0 0) to (15.16993 8.7451082 5.6944282) with tilt (0 0.028745594 0) triclinic box = (0 0 0) to (15.16993 8.7451082 5.6944282) with tilt (0 0.028752765 0) triclinic box = (0 0 0) to (15.16993 8.7451082 5.6944282) with tilt (0 0.028752765 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) = 0.18260894 estimated absolute RMS force accuracy = 1.6437399e-05 estimated relative force accuracy = 1.1415142e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.22 | 14.22 | 14.22 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6435998 -13.501982 -50433.587 -56804.99 -58493.163 1.0861168e-08 -611.38758 -9.1449112e-09 -13.501982 -50433.587 -56804.99 -58493.163 1.0861168e-08 -611.38758 -9.1449112e-09 Loop time of 7.31e-07 on 1 procs for 0 steps with 72 atoms 136.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 152600 ave 152600 max 152600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152600 Ave neighs/atom = 2119.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.173713274999999001 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.173713274999999001 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 15.173713274999999001 y final 0 8.7472890750000011906 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.173713274999999001 y final 0 8.7472890750000011906 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 15.173713274999999001 y final 0 8.7472890750000011906 z final 0 5.6958482169743218648 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.173713274999999001 y final 0 8.7472890750000011906 z final 0 5.6958482169743218648 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.173713274999999001 y final 0 8.7472890750000011906 z final 0 5.6958482169743218648 xy final 0 xz final 0.028759934969667388938 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.173713274999999001 y final 0 8.7472890750000011906 z final 0 5.6958482169743218648 xy final 0 xz final 0.028759934969667388938 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (15.173713 8.7451082 5.6944282) with tilt (0 0.028752765 0) triclinic box = (0 0 0) to (15.173713 8.7472891 5.6944282) with tilt (0 0.028752765 0) triclinic box = (0 0 0) to (15.173713 8.7472891 5.6958482) with tilt (0 0.028752765 0) triclinic box = (0 0 0) to (15.173713 8.7472891 5.6958482) with tilt (0 0.028752765 0) triclinic box = (0 0 0) to (15.173713 8.7472891 5.6958482) with tilt (0 0.028759935 0) triclinic box = (0 0 0) to (15.173713 8.7472891 5.6958482) with tilt (0 0.028759935 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) = 0.18260638 estimated absolute RMS force accuracy = 1.6436422e-05 estimated relative force accuracy = 1.1414463e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.22 | 14.22 | 14.22 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6450157 -13.501713 -51217.211 -57622.39 -59358.124 1.1986516e-08 -615.11123 -7.6420201e-09 -13.501713 -51217.211 -57622.39 -59358.124 1.1986516e-08 -615.11123 -7.6420201e-09 Loop time of 8.42e-07 on 1 procs for 0 steps with 72 atoms 118.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 152416 ave 152416 max 152416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152416 Ave neighs/atom = 2116.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.177496299999996054 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.177496299999996054 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 15.177496299999996054 y final 0 8.7494698999999993561 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.177496299999996054 y final 0 8.7494698999999993561 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 15.177496299999996054 y final 0 8.7494698999999993561 z final 0 5.6972682738720950013 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.177496299999996054 y final 0 8.7494698999999993561 z final 0 5.6972682738720950013 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.177496299999996054 y final 0 8.7494698999999993561 z final 0 5.6972682738720950013 xy final 0 xz final 0.028767105235179644268 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.177496299999996054 y final 0 8.7494698999999993561 z final 0 5.6972682738720950013 xy final 0 xz final 0.028767105235179644268 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (15.177496 8.7472891 5.6958482) with tilt (0 0.028759935 0) triclinic box = (0 0 0) to (15.177496 8.7494699 5.6958482) with tilt (0 0.028759935 0) triclinic box = (0 0 0) to (15.177496 8.7494699 5.6972683) with tilt (0 0.028759935 0) triclinic box = (0 0 0) to (15.177496 8.7494699 5.6972683) with tilt (0 0.028759935 0) triclinic box = (0 0 0) to (15.177496 8.7494699 5.6972683) with tilt (0 0.028767105 0) triclinic box = (0 0 0) to (15.177496 8.7494699 5.6972683) with tilt (0 0.028767105 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) = 0.18260382 estimated absolute RMS force accuracy = 1.6435452e-05 estimated relative force accuracy = 1.141379e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.7 | 12.7 | 12.7 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.64643 -13.501434 -51998.578 -58436.83 -60219.119 1.3899093e-08 -618.75225 -7.2506189e-09 -13.501434 -51998.578 -58436.83 -60219.119 1.3899093e-08 -618.75225 -7.2506189e-09 Loop time of 6.92e-07 on 1 procs for 0 steps with 72 atoms 144.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 152336 ave 152336 max 152336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152336 Ave neighs/atom = 2115.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.18127932499999666 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.18127932499999666 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 15.18127932499999666 y final 0 8.7516507249999992979 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.18127932499999666 y final 0 8.7516507249999992979 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 15.18127932499999666 y final 0 8.7516507249999992979 z final 0 5.6986883307698708023 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.18127932499999666 y final 0 8.7516507249999992979 z final 0 5.6986883307698708023 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.18127932499999666 y final 0 8.7516507249999992979 z final 0 5.6986883307698708023 xy final 0 xz final 0.028774275500691903068 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.18127932499999666 y final 0 8.7516507249999992979 z final 0 5.6986883307698708023 xy final 0 xz final 0.028774275500691903068 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (15.181279 8.7494699 5.6972683) with tilt (0 0.028767105 0) triclinic box = (0 0 0) to (15.181279 8.7516507 5.6972683) with tilt (0 0.028767105 0) triclinic box = (0 0 0) to (15.181279 8.7516507 5.6986883) with tilt (0 0.028767105 0) triclinic box = (0 0 0) to (15.181279 8.7516507 5.6986883) with tilt (0 0.028767105 0) triclinic box = (0 0 0) to (15.181279 8.7516507 5.6986883) with tilt (0 0.028774276 0) triclinic box = (0 0 0) to (15.181279 8.7516507 5.6986883) with tilt (0 0.028774276 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) = 0.18260126 estimated absolute RMS force accuracy = 1.6434489e-05 estimated relative force accuracy = 1.1413121e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.22 | 14.22 | 14.22 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6478401 -13.501152 -52777.552 -59248.377 -61077.208 1.0997883e-08 -622.10235 -9.3513874e-09 -13.501152 -52777.552 -59248.377 -61077.208 1.0997883e-08 -622.10235 -9.3513874e-09 Loop time of 7.92e-07 on 1 procs for 0 steps with 72 atoms 252.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 152232 ave 152232 max 152232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152232 Ave neighs/atom = 2114.3333 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 15.185062349999999043 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.185062349999999043 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 15.185062349999999043 y final 0 8.7538315500000010161 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.185062349999999043 y final 0 8.7538315500000010161 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 15.185062349999999043 y final 0 8.7538315500000010161 z final 0 5.7001083876676457152 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.185062349999999043 y final 0 8.7538315500000010161 z final 0 5.7001083876676457152 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.185062349999999043 y final 0 8.7538315500000010161 z final 0 5.7001083876676457152 xy final 0 xz final 0.028781445766204165337 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.185062349999999043 y final 0 8.7538315500000010161 z final 0 5.7001083876676457152 xy final 0 xz final 0.028781445766204165337 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (15.185062 8.7516507 5.6986883) with tilt (0 0.028774276 0) triclinic box = (0 0 0) to (15.185062 8.7538316 5.6986883) with tilt (0 0.028774276 0) triclinic box = (0 0 0) to (15.185062 8.7538316 5.7001084) with tilt (0 0.028774276 0) triclinic box = (0 0 0) to (15.185062 8.7538316 5.7001084) with tilt (0 0.028774276 0) triclinic box = (0 0 0) to (15.185062 8.7538316 5.7001084) with tilt (0 0.028781446 0) triclinic box = (0 0 0) to (15.185062 8.7538316 5.7001084) with tilt (0 0.028781446 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) = 0.1825987 estimated absolute RMS force accuracy = 1.6433534e-05 estimated relative force accuracy = 1.1412458e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.22 | 14.22 | 14.22 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6492475 -13.500869 -53553.31 -60057.87 -61933.719 1.1372117e-08 -625.8797 -1.0705649e-08 -13.500869 -53553.31 -60057.87 -61933.719 1.1372117e-08 -625.8797 -1.0705649e-08 Loop time of 7.41e-07 on 1 procs for 0 steps with 72 atoms 135.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 152132 ave 152132 max 152132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152132 Ave neighs/atom = 2112.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.188845374999996096 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.188845374999996096 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 15.188845374999996096 y final 0 8.7560123749999991816 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.188845374999996096 y final 0 8.7560123749999991816 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 15.188845374999996096 y final 0 8.7560123749999991816 z final 0 5.7015284445654197398 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.188845374999996096 y final 0 8.7560123749999991816 z final 0 5.7015284445654197398 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.188845374999996096 y final 0 8.7560123749999991816 z final 0 5.7015284445654197398 xy final 0 xz final 0.028788616031716417198 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.188845374999996096 y final 0 8.7560123749999991816 z final 0 5.7015284445654197398 xy final 0 xz final 0.028788616031716417198 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (15.188845 8.7538316 5.7001084) with tilt (0 0.028781446 0) triclinic box = (0 0 0) to (15.188845 8.7560124 5.7001084) with tilt (0 0.028781446 0) triclinic box = (0 0 0) to (15.188845 8.7560124 5.7015284) with tilt (0 0.028781446 0) triclinic box = (0 0 0) to (15.188845 8.7560124 5.7015284) with tilt (0 0.028781446 0) triclinic box = (0 0 0) to (15.188845 8.7560124 5.7015284) with tilt (0 0.028788616 0) triclinic box = (0 0 0) to (15.188845 8.7560124 5.7015284) with tilt (0 0.028788616 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) = 0.18259615 estimated absolute RMS force accuracy = 1.6432586e-05 estimated relative force accuracy = 1.1411799e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.22 | 14.22 | 14.22 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6506543 -13.50058 -54327.007 -60864.919 -62786.792 9.0485091e-09 -629.71166 -9.131485e-09 -13.50058 -54327.007 -60864.919 -62786.792 9.0485091e-09 -629.71166 -9.131485e-09 Loop time of 6.71e-07 on 1 procs for 0 steps with 72 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 152012 ave 152012 max 152012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152012 Ave neighs/atom = 2111.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.192628399999998479 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.192628399999998479 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 15.192628399999998479 y final 0 8.7581932000000008998 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.192628399999998479 y final 0 8.7581932000000008998 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 15.192628399999998479 y final 0 8.7581932000000008998 z final 0 5.7029485014631946527 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.192628399999998479 y final 0 8.7581932000000008998 z final 0 5.7029485014631946527 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.192628399999998479 y final 0 8.7581932000000008998 z final 0 5.7029485014631946527 xy final 0 xz final 0.028795786297228679468 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.192628399999998479 y final 0 8.7581932000000008998 z final 0 5.7029485014631946527 xy final 0 xz final 0.028795786297228679468 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (15.192628 8.7560124 5.7015284) with tilt (0 0.028788616 0) triclinic box = (0 0 0) to (15.192628 8.7581932 5.7015284) with tilt (0 0.028788616 0) triclinic box = (0 0 0) to (15.192628 8.7581932 5.7029485) with tilt (0 0.028788616 0) triclinic box = (0 0 0) to (15.192628 8.7581932 5.7029485) with tilt (0 0.028788616 0) triclinic box = (0 0 0) to (15.192628 8.7581932 5.7029485) with tilt (0 0.028795786 0) triclinic box = (0 0 0) to (15.192628 8.7581932 5.7029485) with tilt (0 0.028795786 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) = 0.18259359 estimated absolute RMS force accuracy = 1.6431645e-05 estimated relative force accuracy = 1.1411146e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.22 | 14.22 | 14.22 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6520444 -13.500287 -55098.739 -61668.619 -63637.158 1.3574795e-08 -632.94693 -8.5769667e-09 -13.500287 -55098.739 -61668.619 -63637.158 1.3574795e-08 -632.94693 -8.5769667e-09 Loop time of 7.11e-07 on 1 procs for 0 steps with 72 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151972 ave 151972 max 151972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151972 Ave neighs/atom = 2110.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.196411424999999085 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.196411424999999085 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 15.196411424999999085 y final 0 8.7603740250000008416 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.196411424999999085 y final 0 8.7603740250000008416 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 15.196411424999999085 y final 0 8.7603740250000008416 z final 0 5.7043685583609695655 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.196411424999999085 y final 0 8.7603740250000008416 z final 0 5.7043685583609695655 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.196411424999999085 y final 0 8.7603740250000008416 z final 0 5.7043685583609695655 xy final 0 xz final 0.028802956562740938268 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.196411424999999085 y final 0 8.7603740250000008416 z final 0 5.7043685583609695655 xy final 0 xz final 0.028802956562740938268 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (15.196411 8.7581932 5.7029485) with tilt (0 0.028795786 0) triclinic box = (0 0 0) to (15.196411 8.760374 5.7029485) with tilt (0 0.028795786 0) triclinic box = (0 0 0) to (15.196411 8.760374 5.7043686) with tilt (0 0.028795786 0) triclinic box = (0 0 0) to (15.196411 8.760374 5.7043686) with tilt (0 0.028795786 0) triclinic box = (0 0 0) to (15.196411 8.760374 5.7043686) with tilt (0 0.028802957 0) triclinic box = (0 0 0) to (15.196411 8.760374 5.7043686) with tilt (0 0.028802957 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) = 0.18259103 estimated absolute RMS force accuracy = 1.6430712e-05 estimated relative force accuracy = 1.1410498e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.22 | 14.22 | 14.22 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6534399 -13.499988 -55866.901 -62469.867 -64484.153 1.2739999e-08 -636.66536 -1.1702727e-08 -13.499988 -55866.901 -62469.867 -64484.153 1.2739999e-08 -636.66536 -1.1702727e-08 Loop time of 6.92e-07 on 1 procs for 0 steps with 72 atoms 144.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151872 ave 151872 max 151872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151872 Ave neighs/atom = 2109.3333 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 15.200194449999996138 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.200194449999996138 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 15.200194449999996138 y final 0 8.7625548499999990071 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.200194449999996138 y final 0 8.7625548499999990071 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 15.200194449999996138 y final 0 8.7625548499999990071 z final 0 5.7057886152587435902 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.200194449999996138 y final 0 8.7625548499999990071 z final 0 5.7057886152587435902 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.200194449999996138 y final 0 8.7625548499999990071 z final 0 5.7057886152587435902 xy final 0 xz final 0.028810126828253193598 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.200194449999996138 y final 0 8.7625548499999990071 z final 0 5.7057886152587435902 xy final 0 xz final 0.028810126828253193598 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (15.200194 8.760374 5.7043686) with tilt (0 0.028802957 0) triclinic box = (0 0 0) to (15.200194 8.7625548 5.7043686) with tilt (0 0.028802957 0) triclinic box = (0 0 0) to (15.200194 8.7625548 5.7057886) with tilt (0 0.028802957 0) triclinic box = (0 0 0) to (15.200194 8.7625548 5.7057886) with tilt (0 0.028802957 0) triclinic box = (0 0 0) to (15.200194 8.7625548 5.7057886) with tilt (0 0.028810127 0) triclinic box = (0 0 0) to (15.200194 8.7625548 5.7057886) with tilt (0 0.028810127 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) = 0.18258848 estimated absolute RMS force accuracy = 1.6429786e-05 estimated relative force accuracy = 1.1409855e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.22 | 14.22 | 14.22 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6548263 -13.499685 -56632.59 -63268.946 -65328.689 1.4418437e-08 -640.16903 -8.2363474e-09 -13.499685 -56632.59 -63268.946 -65328.689 1.4418437e-08 -640.16903 -8.2363474e-09 Loop time of 6.91e-07 on 1 procs for 0 steps with 72 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151640 ave 151640 max 151640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151640 Ave neighs/atom = 2106.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.20397747499999852 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.20397747499999852 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 15.20397747499999852 y final 0 8.7647356750000007253 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.20397747499999852 y final 0 8.7647356750000007253 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 15.20397747499999852 y final 0 8.7647356750000007253 z final 0 5.7072086721565193912 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.20397747499999852 y final 0 8.7647356750000007253 z final 0 5.7072086721565193912 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.20397747499999852 y final 0 8.7647356750000007253 z final 0 5.7072086721565193912 xy final 0 xz final 0.028817297093765455868 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.20397747499999852 y final 0 8.7647356750000007253 z final 0 5.7072086721565193912 xy final 0 xz final 0.028817297093765455868 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (15.203977 8.7625548 5.7057886) with tilt (0 0.028810127 0) triclinic box = (0 0 0) to (15.203977 8.7647357 5.7057886) with tilt (0 0.028810127 0) triclinic box = (0 0 0) to (15.203977 8.7647357 5.7072087) with tilt (0 0.028810127 0) triclinic box = (0 0 0) to (15.203977 8.7647357 5.7072087) with tilt (0 0.028810127 0) triclinic box = (0 0 0) to (15.203977 8.7647357 5.7072087) with tilt (0 0.028817297 0) triclinic box = (0 0 0) to (15.203977 8.7647357 5.7072087) with tilt (0 0.028817297 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) = 0.18258592 estimated absolute RMS force accuracy = 1.6428868e-05 estimated relative force accuracy = 1.1409217e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.22 | 14.22 | 14.22 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6562038 -13.499382 -57396.382 -64065.31 -66171.331 1.3719353e-08 -643.68665 -1.0717636e-08 -13.499382 -57396.382 -64065.31 -66171.331 1.3719353e-08 -643.68665 -1.0717636e-08 Loop time of 7.21e-07 on 1 procs for 0 steps with 72 atoms 277.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151528 ave 151528 max 151528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151528 Ave neighs/atom = 2104.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.207760499999995574 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.207760499999995574 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 15.207760499999995574 y final 0 8.7669164999999988908 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.207760499999995574 y final 0 8.7669164999999988908 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 15.207760499999995574 y final 0 8.7669164999999988908 z final 0 5.7086287290542934159 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.207760499999995574 y final 0 8.7669164999999988908 z final 0 5.7086287290542934159 xy final 0 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.207760499999995574 y final 0 8.7669164999999988908 z final 0 5.7086287290542934159 xy final 0 xz final 0.028824467359277707729 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 15.207760499999995574 y final 0 8.7669164999999988908 z final 0 5.7086287290542934159 xy final 0 xz final 0.028824467359277707729 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (15.20776 8.7647357 5.7072087) with tilt (0 0.028817297 0) triclinic box = (0 0 0) to (15.20776 8.7669165 5.7072087) with tilt (0 0.028817297 0) triclinic box = (0 0 0) to (15.20776 8.7669165 5.7086287) with tilt (0 0.028817297 0) triclinic box = (0 0 0) to (15.20776 8.7669165 5.7086287) with tilt (0 0.028817297 0) triclinic box = (0 0 0) to (15.20776 8.7669165 5.7086287) with tilt (0 0.028824467 0) triclinic box = (0 0 0) to (15.20776 8.7669165 5.7086287) with tilt (0 0.028824467 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) = 0.18258337 estimated absolute RMS force accuracy = 1.6427958e-05 estimated relative force accuracy = 1.1408585e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.22 | 14.22 | 14.22 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6575872 -13.499072 -58157.927 -64859.448 -67010.602 1.4290411e-08 -647.32043 -1.0704063e-08 -13.499072 -58157.927 -64859.448 -67010.602 1.4290411e-08 -647.32043 -1.0704063e-08 Loop time of 6.92e-07 on 1 procs for 0 steps with 72 atoms 144.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151380 ave 151380 max 151380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151380 Ave neighs/atom = 2102.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 29340.573425876678812 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 15.056439499999997977 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 15.056439499999997977 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 15.056439499999997977 y final 0 8.6796834999999994409 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 15.056439499999997977 y final 0 8.6796834999999994409 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 15.056439499999997977 y final 0 8.6796834999999994409 z final 0 5.651826453143305784 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 15.056439499999997977 y final 0 8.6796834999999994409 z final 0 5.651826453143305784 xy final 0 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0 15.056439499999997977 y final 0 8.6796834999999994409 z final 0 5.651826453143305784 xy final 0 xz final 0.028537656738787386956 yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0 15.056439499999997977 y final 0 8.6796834999999994409 z final 0 5.651826453143305784 xy final 0 xz final 0.028537656738787386956 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (15.056439 8.7669165 5.7086287) with tilt (0 0.028824467 0) triclinic box = (0 0 0) to (15.056439 8.6796835 5.7086287) with tilt (0 0.028824467 0) triclinic box = (0 0 0) to (15.056439 8.6796835 5.6518265) with tilt (0 0.028824467 0) triclinic box = (0 0 0) to (15.056439 8.6796835 5.6518265) with tilt (0 0.028824467 0) triclinic box = (0 0 0) to (15.056439 8.6796835 5.6518265) with tilt (0 0.028537657 0) triclinic box = (0 0 0) to (15.056439 8.6796835 5.6518265) with tilt (0 0.028537657 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) = 0.18268603 estimated absolute RMS force accuracy = 1.6469682e-05 estimated relative force accuracy = 1.1437561e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 15.35 | 15.35 | 15.35 Mbytes Step v_fmax_eVperA v_E_eV v_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 -13.508193 -25721.395 -31053.206 -31247.119 1.6397588e-08 -495.79001 -9.887179e-09 -13.508193 -25721.395 -31053.206 -31247.119 1.6397588e-08 -495.79001 -9.887179e-09 85 0 -13.510419 -717.35184 -1792.469 -1133.0468 2.4931798e-09 2.9189153 -2.9649646e-09 -13.510419 -717.35184 -1792.469 -1133.0468 2.4931798e-09 2.9189153 -2.9649646e-09 Loop time of 0.687255 on 1 procs for 85 steps with 72 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5081933848652 -13.5104185173915 -13.5104185173915 Force two-norm initial, final = 23.52484 1.0172761 Force max component initial, final = 14.405045 0.81482704 Final line search alpha, max atom move = 4.7939622e-07 3.90625e-07 Iterations, force evaluations = 85 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6407 | 0.6407 | 0.6407 | 0.0 | 93.23 Bond | 0.00011632 | 0.00011632 | 0.00011632 | 0.0 | 0.02 Kspace | 0.0045966 | 0.0045966 | 0.0045966 | 0.0 | 0.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01579 | 0.01579 | 0.01579 | 0.0 | 2.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2888e-05 | 9.2888e-05 | 9.2888e-05 | 0.0 | 0.01 Other | | 0.02596 | | | 3.78 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156504 ave 156504 max 156504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156504 Ave neighs/atom = 2173.6667 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) = 0.18276251 estimated absolute RMS force accuracy = 1.6505465e-05 estimated relative force accuracy = 1.1462411e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 14.22 | 14.22 | 14.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 85 1.5603442 -13.510419 -717.35758 -1792.4238 -1133.0615 2.8377388e-09 2.9102323 -3.1034102e-09 -13.510419 -717.35758 -1792.4238 -1133.0615 2.8377388e-09 2.9102323 -3.1034102e-09 141 0.0014894295 -13.51668 -2921.9357 -1309.3259 -3767.742 0.020024216 -2805.5978 -0.0032298987 -13.51668 -2921.9357 -1309.3259 -3767.742 0.020024216 -2805.5978 -0.0032298987 Loop time of 0.399854 on 1 procs for 56 steps with 72 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.5104185114908 -13.5166800703261 -13.5166800397544 Force two-norm initial, final = 11.019281 0.0098129267 Force max component initial, final = 1.5603442 0.0014894295 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 56 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38618 | 0.38618 | 0.38618 | 0.0 | 96.58 Bond | 5.6688e-05 | 5.6688e-05 | 5.6688e-05 | 0.0 | 0.01 Kspace | 0.002836 | 0.002836 | 0.002836 | 0.0 | 0.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099124 | 0.0099124 | 0.0099124 | 0.0 | 2.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000871 | | | 0.22 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159672 ave 159672 max 159672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159672 Ave neighs/atom = 2217.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 2 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string 0.046806797800427700496 variable xhi_orig string $(xhi) variable xhi_orig string 15.009632702199571241 variable ylo_orig string $(ylo) variable ylo_orig string 0.036020553044531250508 variable yhi_orig string $(yhi) variable yhi_orig string 8.6436629469554464578 variable zlo_orig string $(zlo) variable zlo_orig string 0.021922151133890385721 variable zhi_orig string $(zhi) variable zhi_orig string 5.6299043020094154954 variable xy_orig string $(xy) variable xy_orig string 1.1847228221554305732e-13 variable xz_orig string $(xz) variable xz_orig string 0.025505929516931532403 variable yz_orig string $(yz) variable yz_orig string -5.6534362154982015045e-14 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04657276381142556182 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04657276381142556182 14.934584538688573829 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04657276381142556182 14.934584538688573829 y final 0.035840450279308593007 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04657276381142556182 14.934584538688573829 y final 0.035840450279308593007 8.600444632220670016 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04657276381142556182 14.934584538688573829 y final 0.035840450279308593007 8.600444632220670016 z final 0.021812540378220932058 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04657276381142556182 14.934584538688573829 y final 0.035840450279308593007 8.600444632220670016 z final 0.021812540378220932058 5.6017547804993688132 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04657276381142556182 14.934584538688573829 y final 0.035840450279308593007 8.600444632220670016 z final 0.021812540378220932058 5.6017547804993688132 xy final 1.1787992080446534418e-13 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04657276381142556182 14.934584538688573829 y final 0.035840450279308593007 8.600444632220670016 z final 0.021812540378220932058 5.6017547804993688132 xy final 1.1787992080446534418e-13 xz final 0.02537839986934687514 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04657276381142556182 14.934584538688573829 y final 0.035840450279308593007 8.600444632220670016 z final 0.021812540378220932058 5.6017547804993688132 xy final 1.1787992080446534418e-13 xz final 0.02537839986934687514 yz final -5.6251690344207104371e-14 remap Changing box ... triclinic box = (0.046572764 0.036020553 0.021922151) to (14.934585 8.6436629 5.6299043) with tilt (1.1847228e-13 0.02550593 -5.6534362e-14) triclinic box = (0.046572764 0.03584045 0.021922151) to (14.934585 8.6004446 5.6299043) with tilt (1.1847228e-13 0.02550593 -5.6534362e-14) triclinic box = (0.046572764 0.03584045 0.02181254) to (14.934585 8.6004446 5.6017548) with tilt (1.1847228e-13 0.02550593 -5.6534362e-14) triclinic box = (0.046572764 0.03584045 0.02181254) to (14.934585 8.6004446 5.6017548) with tilt (1.1787992e-13 0.02550593 -5.6534362e-14) triclinic box = (0.046572764 0.03584045 0.02181254) to (14.934585 8.6004446 5.6017548) with tilt (1.1787992e-13 0.0253784 -5.6534362e-14) triclinic box = (0.046572764 0.03584045 0.02181254) to (14.934585 8.6004446 5.6017548) with tilt (1.1787992e-13 0.0253784 -5.625169e-14) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281393 estimated absolute RMS force accuracy = 1.6532038e-05 estimated relative force accuracy = 1.1480865e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.040718957 -13.515999 16194.64 18826.367 17475.324 -0.0035305438 -2801.5756 -0.0034856639 -13.515999 16194.64 18826.367 17475.324 -0.0035305438 -2801.5756 -0.0034856639 Loop time of 9.42e-07 on 1 procs for 0 steps with 72 atoms 318.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.42e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161816 ave 161816 max 161816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161816 Ave neighs/atom = 2247.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 17498.777052208253735 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 0.046584465510875666672 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046584465510875666672 14.938336946864122723 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046584465510875666672 14.938336946864122723 y final 0.035849455417569724147 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046584465510875666672 14.938336946864122723 y final 0.035849455417569724147 8.6026055479574079499 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046584465510875666672 14.938336946864122723 y final 0.035849455417569724147 8.6026055479574079499 z final 0.021818020916004404741 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046584465510875666672 14.938336946864122723 y final 0.035849455417569724147 8.6026055479574079499 z final 0.021818020916004404741 5.6031622565748708809 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046584465510875666672 14.938336946864122723 y final 0.035849455417569724147 8.6026055479574079499 z final 0.021818020916004404741 5.6031622565748708809 xy final 1.1790953887501922731e-13 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046584465510875666672 14.938336946864122723 y final 0.035849455417569724147 8.6026055479574079499 z final 0.021818020916004404741 5.6031622565748708809 xy final 1.1790953887501922731e-13 xz final 0.025384776351726107829 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046584465510875666672 14.938336946864122723 y final 0.035849455417569724147 8.6026055479574079499 z final 0.021818020916004404741 5.6031622565748708809 xy final 1.1790953887501922731e-13 xz final 0.025384776351726107829 yz final -5.6265823934745846118e-14 remap Changing box ... triclinic box = (0.046584466 0.03584045 0.02181254) to (14.938337 8.6004446 5.6017548) with tilt (1.1787992e-13 0.0253784 -5.625169e-14) triclinic box = (0.046584466 0.035849455 0.02181254) to (14.938337 8.6026055 5.6017548) with tilt (1.1787992e-13 0.0253784 -5.625169e-14) triclinic box = (0.046584466 0.035849455 0.021818021) to (14.938337 8.6026055 5.6031623) with tilt (1.1787992e-13 0.0253784 -5.625169e-14) triclinic box = (0.046584466 0.035849455 0.021818021) to (14.938337 8.6026055 5.6031623) with tilt (1.1790954e-13 0.0253784 -5.625169e-14) triclinic box = (0.046584466 0.035849455 0.021818021) to (14.938337 8.6026055 5.6031623) with tilt (1.1790954e-13 0.025384776 -5.625169e-14) triclinic box = (0.046584466 0.035849455 0.021818021) to (14.938337 8.6026055 5.6031623) with tilt (1.1790954e-13 0.025384776 -5.6265824e-14) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281135 estimated absolute RMS force accuracy = 1.6530676e-05 estimated relative force accuracy = 1.1479919e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.038587847 -13.516074 15210.596 17790.526 16381.843 0.0027059716 -2801.6842 0.005324729 -13.516074 15210.596 17790.526 16381.843 0.0027059716 -2801.6842 0.005324729 Loop time of 7.32e-07 on 1 procs for 0 steps with 72 atoms 136.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161664 ave 161664 max 161664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161664 Ave neighs/atom = 2245.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 16460.988338999410189 variable argminscale string $(v_currscale) variable argminscale string 0.99524999999999996803 variable argminstep string $(v_stepnum) variable argminstep string -19 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046596167210325778463 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046596167210325778463 14.942089355039673393 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046596167210325778463 14.942089355039673393 y final 0.035858460555830862226 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046596167210325778463 14.942089355039673393 y final 0.035858460555830862226 8.6047664636941476601 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046596167210325778463 14.942089355039673393 y final 0.035858460555830862226 8.6047664636941476601 z final 0.021823501453787880894 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046596167210325778463 14.942089355039673393 y final 0.035858460555830862226 8.6047664636941476601 z final 0.021823501453787880894 5.6045697326503738367 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046596167210325778463 14.942089355039673393 y final 0.035858460555830862226 8.6047664636941476601 z final 0.021823501453787880894 5.6045697326503738367 xy final 1.1793915694557311044e-13 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046596167210325778463 14.942089355039673393 y final 0.035858460555830862226 8.6047664636941476601 z final 0.021823501453787880894 5.6045697326503738367 xy final 1.1793915694557311044e-13 xz final 0.025391152834105340519 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046596167210325778463 14.942089355039673393 y final 0.035858460555830862226 8.6047664636941476601 z final 0.021823501453787880894 5.6045697326503738367 xy final 1.1793915694557311044e-13 xz final 0.025391152834105340519 yz final -5.6279957525284600487e-14 remap Changing box ... triclinic box = (0.046596167 0.035849455 0.021818021) to (14.942089 8.6026055 5.6031623) with tilt (1.1790954e-13 0.025384776 -5.6265824e-14) triclinic box = (0.046596167 0.035858461 0.021818021) to (14.942089 8.6047665 5.6031623) with tilt (1.1790954e-13 0.025384776 -5.6265824e-14) triclinic box = (0.046596167 0.035858461 0.021823501) to (14.942089 8.6047665 5.6045697) with tilt (1.1790954e-13 0.025384776 -5.6265824e-14) triclinic box = (0.046596167 0.035858461 0.021823501) to (14.942089 8.6047665 5.6045697) with tilt (1.1793916e-13 0.025384776 -5.6265824e-14) triclinic box = (0.046596167 0.035858461 0.021823501) to (14.942089 8.6047665 5.6045697) with tilt (1.1793916e-13 0.025391153 -5.6265824e-14) triclinic box = (0.046596167 0.035858461 0.021823501) to (14.942089 8.6047665 5.6045697) with tilt (1.1793916e-13 0.025391153 -5.6279958e-14) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280878 estimated absolute RMS force accuracy = 1.6529318e-05 estimated relative force accuracy = 1.1478976e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.036456789 -13.516152 14229.465 16757.103 15290.942 0.0053656463 -2802.0841 -0.00020291935 -13.516152 14229.465 16757.103 15290.942 0.0053656463 -2802.0841 -0.00020291935 Loop time of 1.252e-06 on 1 procs for 0 steps with 72 atoms 159.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.252e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161520 ave 161520 max 161520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161520 Ave neighs/atom = 2243.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15425.836408331779239 variable argminscale string $(v_currscale) variable argminscale string 0.99550000000000005151 variable argminstep string $(v_stepnum) variable argminstep string -18 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046607868909775883315 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046607868909775883315 14.945841763215224063 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046607868909775883315 14.945841763215224063 y final 0.035867465694091993367 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046607868909775883315 14.945841763215224063 y final 0.035867465694091993367 8.606927379430885594 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046607868909775883315 14.945841763215224063 y final 0.035867465694091993367 8.606927379430885594 z final 0.021828981991571353577 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046607868909775883315 14.945841763215224063 y final 0.035867465694091993367 8.606927379430885594 z final 0.021828981991571353577 5.6059772087258759043 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046607868909775883315 14.945841763215224063 y final 0.035867465694091993367 8.606927379430885594 z final 0.021828981991571353577 5.6059772087258759043 xy final 1.1796877501612699358e-13 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046607868909775883315 14.945841763215224063 y final 0.035867465694091993367 8.606927379430885594 z final 0.021828981991571353577 5.6059772087258759043 xy final 1.1796877501612699358e-13 xz final 0.025397529316484573209 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046607868909775883315 14.945841763215224063 y final 0.035867465694091993367 8.606927379430885594 z final 0.021828981991571353577 5.6059772087258759043 xy final 1.1796877501612699358e-13 xz final 0.025397529316484573209 yz final -5.6294091115823342234e-14 remap Changing box ... triclinic box = (0.046607869 0.035858461 0.021823501) to (14.945842 8.6047665 5.6045697) with tilt (1.1793916e-13 0.025391153 -5.6279958e-14) triclinic box = (0.046607869 0.035867466 0.021823501) to (14.945842 8.6069274 5.6045697) with tilt (1.1793916e-13 0.025391153 -5.6279958e-14) triclinic box = (0.046607869 0.035867466 0.021828982) to (14.945842 8.6069274 5.6059772) with tilt (1.1793916e-13 0.025391153 -5.6279958e-14) triclinic box = (0.046607869 0.035867466 0.021828982) to (14.945842 8.6069274 5.6059772) with tilt (1.1796878e-13 0.025391153 -5.6279958e-14) triclinic box = (0.046607869 0.035867466 0.021828982) to (14.945842 8.6069274 5.6059772) with tilt (1.1796878e-13 0.025397529 -5.6279958e-14) triclinic box = (0.046607869 0.035867466 0.021828982) to (14.945842 8.6069274 5.6059772) with tilt (1.1796878e-13 0.025397529 -5.6294091e-14) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1828062 estimated absolute RMS force accuracy = 1.6527964e-05 estimated relative force accuracy = 1.1478035e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.034326824 -13.516221 13251.864 15726.04 14204.526 -0.00022696302 -2802.0787 -0.0051709178 -13.516221 13251.864 15726.04 14204.526 -0.00022696302 -2802.0787 -0.0051709178 Loop time of 8.12e-07 on 1 procs for 0 steps with 72 atoms 246.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161428 ave 161428 max 161428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161428 Ave neighs/atom = 2242.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14394.143165746272643 variable argminscale string $(v_currscale) variable argminscale string 0.99575000000000002398 variable argminstep string $(v_stepnum) variable argminstep string -17 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046619570609225988167 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046619570609225988167 14.949594171390772956 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046619570609225988167 14.949594171390772956 y final 0.035876470832353124507 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046619570609225988167 14.949594171390772956 y final 0.035876470832353124507 8.6090882951676253043 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046619570609225988167 14.949594171390772956 y final 0.035876470832353124507 8.6090882951676253043 z final 0.021834462529354822791 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046619570609225988167 14.949594171390772956 y final 0.035876470832353124507 8.6090882951676253043 z final 0.021834462529354822791 5.607384684801377972 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046619570609225988167 14.949594171390772956 y final 0.035876470832353124507 8.6090882951676253043 z final 0.021834462529354822791 5.607384684801377972 xy final 1.1799839308668087671e-13 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046619570609225988167 14.949594171390772956 y final 0.035876470832353124507 8.6090882951676253043 z final 0.021834462529354822791 5.607384684801377972 xy final 1.1799839308668087671e-13 xz final 0.025403905798863805898 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046619570609225988167 14.949594171390772956 y final 0.035876470832353124507 8.6090882951676253043 z final 0.021834462529354822791 5.607384684801377972 xy final 1.1799839308668087671e-13 xz final 0.025403905798863805898 yz final -5.6308224706362083981e-14 remap Changing box ... triclinic box = (0.046619571 0.035867466 0.021828982) to (14.949594 8.6069274 5.6059772) with tilt (1.1796878e-13 0.025397529 -5.6294091e-14) triclinic box = (0.046619571 0.035876471 0.021828982) to (14.949594 8.6090883 5.6059772) with tilt (1.1796878e-13 0.025397529 -5.6294091e-14) triclinic box = (0.046619571 0.035876471 0.021834463) to (14.949594 8.6090883 5.6073847) with tilt (1.1796878e-13 0.025397529 -5.6294091e-14) triclinic box = (0.046619571 0.035876471 0.021834463) to (14.949594 8.6090883 5.6073847) with tilt (1.1799839e-13 0.025397529 -5.6294091e-14) triclinic box = (0.046619571 0.035876471 0.021834463) to (14.949594 8.6090883 5.6073847) with tilt (1.1799839e-13 0.025403906 -5.6294091e-14) triclinic box = (0.046619571 0.035876471 0.021834463) to (14.949594 8.6090883 5.6073847) with tilt (1.1799839e-13 0.025403906 -5.6308225e-14) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280362 estimated absolute RMS force accuracy = 1.6526612e-05 estimated relative force accuracy = 1.1477097e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.032209153 -13.516286 12276.821 14698.896 13121.453 -0.00058795646 -2802.616 -0.0039134989 -13.516286 12276.821 14698.896 13121.453 -0.00058795646 -2802.616 -0.0039134989 Loop time of 8.72e-07 on 1 procs for 0 steps with 72 atoms 229.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.72e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161316 ave 161316 max 161316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161316 Ave neighs/atom = 2240.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13365.723408469060814 variable argminscale string $(v_currscale) variable argminscale string 0.99599999999999999645 variable argminstep string $(v_stepnum) variable argminstep string -16 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046631272308676093019 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046631272308676093019 14.95334657956632185 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046631272308676093019 14.95334657956632185 y final 0.035885475970614255647 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046631272308676093019 14.95334657956632185 y final 0.035885475970614255647 8.6112492109043632382 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046631272308676093019 14.95334657956632185 y final 0.035885475970614255647 8.6112492109043632382 z final 0.021839943067138295474 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046631272308676093019 14.95334657956632185 y final 0.035885475970614255647 8.6112492109043632382 z final 0.021839943067138295474 5.6087921608768800397 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046631272308676093019 14.95334657956632185 y final 0.035885475970614255647 8.6112492109043632382 z final 0.021839943067138295474 5.6087921608768800397 xy final 1.1802801115723475984e-13 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046631272308676093019 14.95334657956632185 y final 0.035885475970614255647 8.6112492109043632382 z final 0.021839943067138295474 5.6087921608768800397 xy final 1.1802801115723475984e-13 xz final 0.025410282281243038588 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046631272308676093019 14.95334657956632185 y final 0.035885475970614255647 8.6112492109043632382 z final 0.021839943067138295474 5.6087921608768800397 xy final 1.1802801115723475984e-13 xz final 0.025410282281243038588 yz final -5.6322358296900832039e-14 remap Changing box ... triclinic box = (0.046631272 0.035876471 0.021834463) to (14.953347 8.6090883 5.6073847) with tilt (1.1799839e-13 0.025403906 -5.6308225e-14) triclinic box = (0.046631272 0.035885476 0.021834463) to (14.953347 8.6112492 5.6073847) with tilt (1.1799839e-13 0.025403906 -5.6308225e-14) triclinic box = (0.046631272 0.035885476 0.021839943) to (14.953347 8.6112492 5.6087922) with tilt (1.1799839e-13 0.025403906 -5.6308225e-14) triclinic box = (0.046631272 0.035885476 0.021839943) to (14.953347 8.6112492 5.6087922) with tilt (1.1802801e-13 0.025403906 -5.6308225e-14) triclinic box = (0.046631272 0.035885476 0.021839943) to (14.953347 8.6112492 5.6087922) with tilt (1.1802801e-13 0.025410282 -5.6308225e-14) triclinic box = (0.046631272 0.035885476 0.021839943) to (14.953347 8.6112492 5.6087922) with tilt (1.1802801e-13 0.025410282 -5.6322358e-14) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280105 estimated absolute RMS force accuracy = 1.6525264e-05 estimated relative force accuracy = 1.1476161e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.030099855 -13.516342 11305.119 13676.291 12041.22 -0.0046879847 -2803.4398 0.0067178664 -13.516342 11305.119 13676.291 12041.22 -0.0046879847 -2803.4398 0.0067178664 Loop time of 6.92e-07 on 1 procs for 0 steps with 72 atoms 144.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161204 ave 161204 max 161204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161204 Ave neighs/atom = 2238.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12340.876740801655615 variable argminscale string $(v_currscale) variable argminscale string 0.99624999999999996891 variable argminstep string $(v_stepnum) variable argminstep string -15 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04664297400812620481 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04664297400812620481 14.957098987741874296 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04664297400812620481 14.957098987741874296 y final 0.035894481108875393727 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04664297400812620481 14.957098987741874296 y final 0.035894481108875393727 8.6134101266411029485 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04664297400812620481 14.957098987741874296 y final 0.035894481108875393727 8.6134101266411029485 z final 0.021845423604921771626 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04664297400812620481 14.957098987741874296 y final 0.035894481108875393727 8.6134101266411029485 z final 0.021845423604921771626 5.6101996369523829955 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04664297400812620481 14.957098987741874296 y final 0.035894481108875393727 8.6134101266411029485 z final 0.021845423604921771626 5.6101996369523829955 xy final 1.1805762922778866822e-13 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04664297400812620481 14.957098987741874296 y final 0.035894481108875393727 8.6134101266411029485 z final 0.021845423604921771626 5.6101996369523829955 xy final 1.1805762922778866822e-13 xz final 0.025416658763622274747 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04664297400812620481 14.957098987741874296 y final 0.035894481108875393727 8.6134101266411029485 z final 0.021845423604921771626 5.6101996369523829955 xy final 1.1805762922778866822e-13 xz final 0.025416658763622274747 yz final -5.6336491887439580097e-14 remap Changing box ... triclinic box = (0.046642974 0.035885476 0.021839943) to (14.957099 8.6112492 5.6087922) with tilt (1.1802801e-13 0.025410282 -5.6322358e-14) triclinic box = (0.046642974 0.035894481 0.021839943) to (14.957099 8.6134101 5.6087922) with tilt (1.1802801e-13 0.025410282 -5.6322358e-14) triclinic box = (0.046642974 0.035894481 0.021845424) to (14.957099 8.6134101 5.6101996) with tilt (1.1802801e-13 0.025410282 -5.6322358e-14) triclinic box = (0.046642974 0.035894481 0.021845424) to (14.957099 8.6134101 5.6101996) with tilt (1.1805763e-13 0.025410282 -5.6322358e-14) triclinic box = (0.046642974 0.035894481 0.021845424) to (14.957099 8.6134101 5.6101996) with tilt (1.1805763e-13 0.025416659 -5.6322358e-14) triclinic box = (0.046642974 0.035894481 0.021845424) to (14.957099 8.6134101 5.6101996) with tilt (1.1805763e-13 0.025416659 -5.6336492e-14) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18279848 estimated absolute RMS force accuracy = 1.652392e-05 estimated relative force accuracy = 1.1475227e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.027985731 -13.516399 10336.645 12655.694 10965.184 0.0031870102 -2802.6583 -0.0018169694 -13.516399 10336.645 12655.694 10965.184 0.0031870102 -2802.6583 -0.0018169694 Loop time of 8.01e-07 on 1 procs for 0 steps with 72 atoms 249.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.01e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161064 ave 161064 max 161064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161064 Ave neighs/atom = 2237 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 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 11319.174469027339001 variable argminscale string $(v_currscale) variable argminscale string 0.9965000000000000524 variable argminstep string $(v_stepnum) variable argminstep string -14 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046654675707576309662 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046654675707576309662 14.96085139591742319 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046654675707576309662 14.96085139591742319 y final 0.035903486247136524867 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046654675707576309662 14.96085139591742319 y final 0.035903486247136524867 8.6155710423778408824 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046654675707576309662 14.96085139591742319 y final 0.035903486247136524867 8.6155710423778408824 z final 0.02185090414270524084 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046654675707576309662 14.96085139591742319 y final 0.035903486247136524867 8.6155710423778408824 z final 0.02185090414270524084 5.6116071130278850632 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046654675707576309662 14.96085139591742319 y final 0.035903486247136524867 8.6155710423778408824 z final 0.02185090414270524084 5.6116071130278850632 xy final 1.1808724729834255135e-13 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046654675707576309662 14.96085139591742319 y final 0.035903486247136524867 8.6155710423778408824 z final 0.02185090414270524084 5.6116071130278850632 xy final 1.1808724729834255135e-13 xz final 0.025423035246001503967 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046654675707576309662 14.96085139591742319 y final 0.035903486247136524867 8.6155710423778408824 z final 0.02185090414270524084 5.6116071130278850632 xy final 1.1808724729834255135e-13 xz final 0.025423035246001503967 yz final -5.6350625477978321845e-14 remap Changing box ... triclinic box = (0.046654676 0.035894481 0.021845424) to (14.960851 8.6134101 5.6101996) with tilt (1.1805763e-13 0.025416659 -5.6336492e-14) triclinic box = (0.046654676 0.035903486 0.021845424) to (14.960851 8.615571 5.6101996) with tilt (1.1805763e-13 0.025416659 -5.6336492e-14) triclinic box = (0.046654676 0.035903486 0.021850904) to (14.960851 8.615571 5.6116071) with tilt (1.1805763e-13 0.025416659 -5.6336492e-14) triclinic box = (0.046654676 0.035903486 0.021850904) to (14.960851 8.615571 5.6116071) with tilt (1.1808725e-13 0.025416659 -5.6336492e-14) triclinic box = (0.046654676 0.035903486 0.021850904) to (14.960851 8.615571 5.6116071) with tilt (1.1808725e-13 0.025423035 -5.6336492e-14) triclinic box = (0.046654676 0.035903486 0.021850904) to (14.960851 8.615571 5.6116071) with tilt (1.1808725e-13 0.025423035 -5.6350625e-14) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1827959 estimated absolute RMS force accuracy = 1.6522578e-05 estimated relative force accuracy = 1.1474296e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.0258769 -13.516453 9370.574 11636.752 9891.3507 -0.0060734991 -2803.0974 -0.0016323437 -13.516453 9370.574 11636.752 9891.3507 -0.0060734991 -2803.0974 -0.0016323437 Loop time of 8.32e-07 on 1 procs for 0 steps with 72 atoms 240.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161008 ave 161008 max 161008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161008 Ave neighs/atom = 2236.2222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10299.55878135068815 variable argminscale string $(v_currscale) variable argminscale string 0.99675000000000002487 variable argminstep string $(v_stepnum) variable argminstep string -13 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046666377407026414514 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046666377407026414514 14.964603804092972084 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046666377407026414514 14.964603804092972084 y final 0.035912491385397656007 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046666377407026414514 14.964603804092972084 y final 0.035912491385397656007 8.6177319581145805927 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046666377407026414514 14.964603804092972084 y final 0.035912491385397656007 8.6177319581145805927 z final 0.021856384680488713523 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046666377407026414514 14.964603804092972084 y final 0.035912491385397656007 8.6177319581145805927 z final 0.021856384680488713523 5.6130145891033871308 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046666377407026414514 14.964603804092972084 y final 0.035912491385397656007 8.6177319581145805927 z final 0.021856384680488713523 5.6130145891033871308 xy final 1.1811686536889643448e-13 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046666377407026414514 14.964603804092972084 y final 0.035912491385397656007 8.6177319581145805927 z final 0.021856384680488713523 5.6130145891033871308 xy final 1.1811686536889643448e-13 xz final 0.025429411728380736657 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046666377407026414514 14.964603804092972084 y final 0.035912491385397656007 8.6177319581145805927 z final 0.021856384680488713523 5.6130145891033871308 xy final 1.1811686536889643448e-13 xz final 0.025429411728380736657 yz final -5.6364759068517069903e-14 remap Changing box ... triclinic box = (0.046666377 0.035903486 0.021850904) to (14.964604 8.615571 5.6116071) with tilt (1.1808725e-13 0.025423035 -5.6350625e-14) triclinic box = (0.046666377 0.035912491 0.021850904) to (14.964604 8.617732 5.6116071) with tilt (1.1808725e-13 0.025423035 -5.6350625e-14) triclinic box = (0.046666377 0.035912491 0.021856385) to (14.964604 8.617732 5.6130146) with tilt (1.1808725e-13 0.025423035 -5.6350625e-14) triclinic box = (0.046666377 0.035912491 0.021856385) to (14.964604 8.617732 5.6130146) with tilt (1.1811687e-13 0.025423035 -5.6350625e-14) triclinic box = (0.046666377 0.035912491 0.021856385) to (14.964604 8.617732 5.6130146) with tilt (1.1811687e-13 0.025429412 -5.6350625e-14) triclinic box = (0.046666377 0.035912491 0.021856385) to (14.964604 8.617732 5.6130146) with tilt (1.1811687e-13 0.025429412 -5.6364759e-14) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18279333 estimated absolute RMS force accuracy = 1.6521241e-05 estimated relative force accuracy = 1.1473367e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.023785744 -13.516491 8407.2048 10623.57 8822.175 0.00036001631 -2803.7294 0.019765996 -13.516491 8407.2048 10623.57 8822.175 0.00036001631 -2803.7294 0.019765996 Loop time of 7.11e-07 on 1 procs for 0 steps with 72 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160904 ave 160904 max 160904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160904 Ave neighs/atom = 2234.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9284.3165167635015678 variable argminscale string $(v_currscale) variable argminscale string 0.99699999999999999734 variable argminstep string $(v_stepnum) variable argminstep string -12 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046678079106476526305 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046678079106476526305 14.968356212268522754 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046678079106476526305 14.968356212268522754 y final 0.035921496523658787148 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046678079106476526305 14.968356212268522754 y final 0.035921496523658787148 8.6198928738513185266 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046678079106476526305 14.968356212268522754 y final 0.035921496523658787148 8.6198928738513185266 z final 0.021861865218272186207 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046678079106476526305 14.968356212268522754 y final 0.035921496523658787148 8.6198928738513185266 z final 0.021861865218272186207 5.6144220651788891985 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046678079106476526305 14.968356212268522754 y final 0.035921496523658787148 8.6198928738513185266 z final 0.021861865218272186207 5.6144220651788891985 xy final 1.1814648343945031762e-13 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046678079106476526305 14.968356212268522754 y final 0.035921496523658787148 8.6198928738513185266 z final 0.021861865218272186207 5.6144220651788891985 xy final 1.1814648343945031762e-13 xz final 0.025435788210759969347 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046678079106476526305 14.968356212268522754 y final 0.035921496523658787148 8.6198928738513185266 z final 0.021861865218272186207 5.6144220651788891985 xy final 1.1814648343945031762e-13 xz final 0.025435788210759969347 yz final -5.637889265905581165e-14 remap Changing box ... triclinic box = (0.046678079 0.035912491 0.021856385) to (14.968356 8.617732 5.6130146) with tilt (1.1811687e-13 0.025429412 -5.6364759e-14) triclinic box = (0.046678079 0.035921497 0.021856385) to (14.968356 8.6198929 5.6130146) with tilt (1.1811687e-13 0.025429412 -5.6364759e-14) triclinic box = (0.046678079 0.035921497 0.021861865) to (14.968356 8.6198929 5.6144221) with tilt (1.1811687e-13 0.025429412 -5.6364759e-14) triclinic box = (0.046678079 0.035921497 0.021861865) to (14.968356 8.6198929 5.6144221) with tilt (1.1814648e-13 0.025429412 -5.6364759e-14) triclinic box = (0.046678079 0.035921497 0.021861865) to (14.968356 8.6198929 5.6144221) with tilt (1.1814648e-13 0.025435788 -5.6364759e-14) triclinic box = (0.046678079 0.035921497 0.021861865) to (14.968356 8.6198929 5.6144221) with tilt (1.1814648e-13 0.025435788 -5.6378893e-14) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18279076 estimated absolute RMS force accuracy = 1.6519906e-05 estimated relative force accuracy = 1.147244e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.02168537 -13.516536 7447.5891 9612.8379 7754.4791 -0.0031848666 -2803.4635 -0.0020983257 -13.516536 7447.5891 9612.8379 7754.4791 -0.0031848666 -2803.4635 -0.0020983257 Loop time of 7.22e-07 on 1 procs for 0 steps with 72 atoms 277.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160796 ave 160796 max 160796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160796 Ave neighs/atom = 2233.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8271.6353689129064151 variable argminscale string $(v_currscale) variable argminscale string 0.9972499999999999698 variable argminstep string $(v_stepnum) variable argminstep string -11 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046689780805926631158 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046689780805926631158 14.972108620444073424 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046689780805926631158 14.972108620444073424 y final 0.035930501661919925227 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046689780805926631158 14.972108620444073424 y final 0.035930501661919925227 8.6220537895880582369 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046689780805926631158 14.972108620444073424 y final 0.035930501661919925227 8.6220537895880582369 z final 0.021867345756055662359 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046689780805926631158 14.972108620444073424 y final 0.035930501661919925227 8.6220537895880582369 z final 0.021867345756055662359 5.6158295412543921543 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046689780805926631158 14.972108620444073424 y final 0.035930501661919925227 8.6220537895880582369 z final 0.021867345756055662359 5.6158295412543921543 xy final 1.1817610151000420075e-13 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046689780805926631158 14.972108620444073424 y final 0.035930501661919925227 8.6220537895880582369 z final 0.021867345756055662359 5.6158295412543921543 xy final 1.1817610151000420075e-13 xz final 0.025442164693139205506 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046689780805926631158 14.972108620444073424 y final 0.035930501661919925227 8.6220537895880582369 z final 0.021867345756055662359 5.6158295412543921543 xy final 1.1817610151000420075e-13 xz final 0.025442164693139205506 yz final -5.6393026249594566019e-14 remap Changing box ... triclinic box = (0.046689781 0.035921497 0.021861865) to (14.972109 8.6198929 5.6144221) with tilt (1.1814648e-13 0.025435788 -5.6378893e-14) triclinic box = (0.046689781 0.035930502 0.021861865) to (14.972109 8.6220538 5.6144221) with tilt (1.1814648e-13 0.025435788 -5.6378893e-14) triclinic box = (0.046689781 0.035930502 0.021867346) to (14.972109 8.6220538 5.6158295) with tilt (1.1814648e-13 0.025435788 -5.6378893e-14) triclinic box = (0.046689781 0.035930502 0.021867346) to (14.972109 8.6220538 5.6158295) with tilt (1.181761e-13 0.025435788 -5.6378893e-14) triclinic box = (0.046689781 0.035930502 0.021867346) to (14.972109 8.6220538 5.6158295) with tilt (1.181761e-13 0.025442165 -5.6378893e-14) triclinic box = (0.046689781 0.035930502 0.021867346) to (14.972109 8.6220538 5.6158295) with tilt (1.181761e-13 0.025442165 -5.6393026e-14) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278819 estimated absolute RMS force accuracy = 1.6518575e-05 estimated relative force accuracy = 1.1471516e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.019595673 -13.516575 6490.0152 8604.5596 6691.2019 0.0016151959 -2803.8947 -0.00058729994 -13.516575 6490.0152 8604.5596 6691.2019 0.0016151959 -2803.8947 -0.00058729994 Loop time of 1.022e-06 on 1 procs for 0 steps with 72 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.022e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160648 ave 160648 max 160648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160648 Ave neighs/atom = 2231.2222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7261.9255316977732946 variable argminscale string $(v_currscale) variable argminscale string 0.99750000000000005329 variable argminstep string $(v_stepnum) variable argminstep string -10 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04670148250537673601 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04670148250537673601 14.975861028619622317 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04670148250537673601 14.975861028619622317 y final 0.035939506800181056367 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04670148250537673601 14.975861028619622317 y final 0.035939506800181056367 8.6242147053247961708 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04670148250537673601 14.975861028619622317 y final 0.035939506800181056367 8.6242147053247961708 z final 0.021872826293839131573 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04670148250537673601 14.975861028619622317 y final 0.035939506800181056367 8.6242147053247961708 z final 0.021872826293839131573 5.617237017329894222 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04670148250537673601 14.975861028619622317 y final 0.035939506800181056367 8.6242147053247961708 z final 0.021872826293839131573 5.617237017329894222 xy final 1.1820571958055808388e-13 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04670148250537673601 14.975861028619622317 y final 0.035939506800181056367 8.6242147053247961708 z final 0.021872826293839131573 5.617237017329894222 xy final 1.1820571958055808388e-13 xz final 0.025448541175518438195 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04670148250537673601 14.975861028619622317 y final 0.035939506800181056367 8.6242147053247961708 z final 0.021872826293839131573 5.617237017329894222 xy final 1.1820571958055808388e-13 xz final 0.025448541175518438195 yz final -5.6407159840133307766e-14 remap Changing box ... triclinic box = (0.046701483 0.035930502 0.021867346) to (14.975861 8.6220538 5.6158295) with tilt (1.181761e-13 0.025442165 -5.6393026e-14) triclinic box = (0.046701483 0.035939507 0.021867346) to (14.975861 8.6242147 5.6158295) with tilt (1.181761e-13 0.025442165 -5.6393026e-14) triclinic box = (0.046701483 0.035939507 0.021872826) to (14.975861 8.6242147 5.617237) with tilt (1.181761e-13 0.025442165 -5.6393026e-14) triclinic box = (0.046701483 0.035939507 0.021872826) to (14.975861 8.6242147 5.617237) with tilt (1.1820572e-13 0.025442165 -5.6393026e-14) triclinic box = (0.046701483 0.035939507 0.021872826) to (14.975861 8.6242147 5.617237) with tilt (1.1820572e-13 0.025448541 -5.6393026e-14) triclinic box = (0.046701483 0.035939507 0.021872826) to (14.975861 8.6242147 5.617237) with tilt (1.1820572e-13 0.025448541 -5.640716e-14) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278562 estimated absolute RMS force accuracy = 1.6517248e-05 estimated relative force accuracy = 1.1470594e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.017511536 -13.516602 5536.6031 7599.3256 5631.27 -0.0055583485 -2803.7181 0.0061938418 -13.516602 5536.6031 7599.3256 5631.27 -0.0055583485 -2803.7181 0.0061938418 Loop time of 8.81e-07 on 1 procs for 0 steps with 72 atoms 227.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.81e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160612 ave 160612 max 160612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160612 Ave neighs/atom = 2230.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6255.7328771924430839 variable argminscale string $(v_currscale) variable argminscale string 0.99775000000000002576 variable argminstep string $(v_stepnum) variable argminstep string -9 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046713184204826847801 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046713184204826847801 14.979613436795171211 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046713184204826847801 14.979613436795171211 y final 0.035948511938442187508 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046713184204826847801 14.979613436795171211 y final 0.035948511938442187508 8.626375621061535881 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046713184204826847801 14.979613436795171211 y final 0.035948511938442187508 8.626375621061535881 z final 0.021878306831622604256 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046713184204826847801 14.979613436795171211 y final 0.035948511938442187508 8.626375621061535881 z final 0.021878306831622604256 5.6186444934053962896 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046713184204826847801 14.979613436795171211 y final 0.035948511938442187508 8.626375621061535881 z final 0.021878306831622604256 5.6186444934053962896 xy final 1.1823533765111196701e-13 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046713184204826847801 14.979613436795171211 y final 0.035948511938442187508 8.626375621061535881 z final 0.021878306831622604256 5.6186444934053962896 xy final 1.1823533765111196701e-13 xz final 0.025454917657897670885 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046713184204826847801 14.979613436795171211 y final 0.035948511938442187508 8.626375621061535881 z final 0.021878306831622604256 5.6186444934053962896 xy final 1.1823533765111196701e-13 xz final 0.025454917657897670885 yz final -5.6421293430672049513e-14 remap Changing box ... triclinic box = (0.046713184 0.035939507 0.021872826) to (14.979613 8.6242147 5.617237) with tilt (1.1820572e-13 0.025448541 -5.640716e-14) triclinic box = (0.046713184 0.035948512 0.021872826) to (14.979613 8.6263756 5.617237) with tilt (1.1820572e-13 0.025448541 -5.640716e-14) triclinic box = (0.046713184 0.035948512 0.021878307) to (14.979613 8.6263756 5.6186445) with tilt (1.1820572e-13 0.025448541 -5.640716e-14) triclinic box = (0.046713184 0.035948512 0.021878307) to (14.979613 8.6263756 5.6186445) with tilt (1.1823534e-13 0.025448541 -5.640716e-14) triclinic box = (0.046713184 0.035948512 0.021878307) to (14.979613 8.6263756 5.6186445) with tilt (1.1823534e-13 0.025454918 -5.640716e-14) triclinic box = (0.046713184 0.035948512 0.021878307) to (14.979613 8.6263756 5.6186445) with tilt (1.1823534e-13 0.025454918 -5.6421293e-14) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278305 estimated absolute RMS force accuracy = 1.6515924e-05 estimated relative force accuracy = 1.1469675e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.015441837 -13.51663 4585.2124 6597.8379 4573.4418 -0.013210268 -2804.4023 0.0064681825 -13.51663 4585.2124 6597.8379 4573.4418 -0.013210268 -2804.4023 0.0064681825 Loop time of 7.11e-07 on 1 procs for 0 steps with 72 atoms 281.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160460 ave 160460 max 160460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160460 Ave neighs/atom = 2228.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5252.1640150721177633 variable argminscale string $(v_currscale) variable argminscale string 0.99799999999999999822 variable argminstep string $(v_stepnum) variable argminstep string -8 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046724885904276952653 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046724885904276952653 14.983365844970721881 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046724885904276952653 14.983365844970721881 y final 0.035957517076703318648 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046724885904276952653 14.983365844970721881 y final 0.035957517076703318648 8.628536536798273815 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046724885904276952653 14.983365844970721881 y final 0.035957517076703318648 8.628536536798273815 z final 0.021883787369406076939 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046724885904276952653 14.983365844970721881 y final 0.035957517076703318648 8.628536536798273815 z final 0.021883787369406076939 5.6200519694808992455 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046724885904276952653 14.983365844970721881 y final 0.035957517076703318648 8.628536536798273815 z final 0.021883787369406076939 5.6200519694808992455 xy final 1.1826495572166585015e-13 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046724885904276952653 14.983365844970721881 y final 0.035957517076703318648 8.628536536798273815 z final 0.021883787369406076939 5.6200519694808992455 xy final 1.1826495572166585015e-13 xz final 0.025461294140276900105 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046724885904276952653 14.983365844970721881 y final 0.035957517076703318648 8.628536536798273815 z final 0.021883787369406076939 5.6200519694808992455 xy final 1.1826495572166585015e-13 xz final 0.025461294140276900105 yz final -5.6435427021210797571e-14 remap Changing box ... triclinic box = (0.046724886 0.035948512 0.021878307) to (14.983366 8.6263756 5.6186445) with tilt (1.1823534e-13 0.025454918 -5.6421293e-14) triclinic box = (0.046724886 0.035957517 0.021878307) to (14.983366 8.6285365 5.6186445) with tilt (1.1823534e-13 0.025454918 -5.6421293e-14) triclinic box = (0.046724886 0.035957517 0.021883787) to (14.983366 8.6285365 5.620052) with tilt (1.1823534e-13 0.025454918 -5.6421293e-14) triclinic box = (0.046724886 0.035957517 0.021883787) to (14.983366 8.6285365 5.620052) with tilt (1.1826496e-13 0.025454918 -5.6421293e-14) triclinic box = (0.046724886 0.035957517 0.021883787) to (14.983366 8.6285365 5.620052) with tilt (1.1826496e-13 0.025461294 -5.6421293e-14) triclinic box = (0.046724886 0.035957517 0.021883787) to (14.983366 8.6285365 5.620052) with tilt (1.1826496e-13 0.025461294 -5.6435427e-14) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278048 estimated absolute RMS force accuracy = 1.6514604e-05 estimated relative force accuracy = 1.1468758e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.01336528 -13.516653 3637.2016 5598.5074 3519.6829 -0.0023515423 -2803.8917 -0.01473425 -13.516653 3637.2016 5598.5074 3519.6829 -0.0023515423 -2803.8917 -0.01473425 Loop time of 6.12e-07 on 1 procs for 0 steps with 72 atoms 326.8% 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 | | 6.12e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160376 ave 160376 max 160376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160376 Ave neighs/atom = 2227.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4251.7972860976669836 variable argminscale string $(v_currscale) variable argminscale string 0.99824999999999997069 variable argminstep string $(v_stepnum) variable argminstep string -7 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046736587603727064444 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046736587603727064444 14.987118253146272551 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046736587603727064444 14.987118253146272551 y final 0.035966522214964456727 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046736587603727064444 14.987118253146272551 y final 0.035966522214964456727 8.6306974525350135252 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046736587603727064444 14.987118253146272551 y final 0.035966522214964456727 8.6306974525350135252 z final 0.021889267907189549622 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046736587603727064444 14.987118253146272551 y final 0.035966522214964456727 8.6306974525350135252 z final 0.021889267907189549622 5.6214594455564013131 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046736587603727064444 14.987118253146272551 y final 0.035966522214964456727 8.6306974525350135252 z final 0.021889267907189549622 5.6214594455564013131 xy final 1.1829457379221975852e-13 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046736587603727064444 14.987118253146272551 y final 0.035966522214964456727 8.6306974525350135252 z final 0.021889267907189549622 5.6214594455564013131 xy final 1.1829457379221975852e-13 xz final 0.025467670622656136264 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046736587603727064444 14.987118253146272551 y final 0.035966522214964456727 8.6306974525350135252 z final 0.021889267907189549622 5.6214594455564013131 xy final 1.1829457379221975852e-13 xz final 0.025467670622656136264 yz final -5.6449560611749545629e-14 remap Changing box ... triclinic box = (0.046736588 0.035957517 0.021883787) to (14.987118 8.6285365 5.620052) with tilt (1.1826496e-13 0.025461294 -5.6435427e-14) triclinic box = (0.046736588 0.035966522 0.021883787) to (14.987118 8.6306975 5.620052) with tilt (1.1826496e-13 0.025461294 -5.6435427e-14) triclinic box = (0.046736588 0.035966522 0.021889268) to (14.987118 8.6306975 5.6214594) with tilt (1.1826496e-13 0.025461294 -5.6435427e-14) triclinic box = (0.046736588 0.035966522 0.021889268) to (14.987118 8.6306975 5.6214594) with tilt (1.1829457e-13 0.025461294 -5.6435427e-14) triclinic box = (0.046736588 0.035966522 0.021889268) to (14.987118 8.6306975 5.6214594) with tilt (1.1829457e-13 0.025467671 -5.6435427e-14) triclinic box = (0.046736588 0.035966522 0.021889268) to (14.987118 8.6306975 5.6214594) with tilt (1.1829457e-13 0.025467671 -5.6449561e-14) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18277791 estimated absolute RMS force accuracy = 1.6513288e-05 estimated relative force accuracy = 1.1467843e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.011292582 -13.516668 2691.6602 4601.7507 2469.2111 0.0028260084 -2804.2416 -0.0091241993 -13.516668 2691.6602 4601.7507 2469.2111 0.0028260084 -2804.2416 -0.0091241993 Loop time of 7.62e-07 on 1 procs for 0 steps with 72 atoms 262.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.62e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160224 ave 160224 max 160224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160224 Ave neighs/atom = 2225.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3254.2073603810749773 variable argminscale string $(v_currscale) variable argminscale string 0.99850000000000005418 variable argminstep string $(v_stepnum) variable argminstep string -6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046748289303177169296 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046748289303177169296 14.990870661321821444 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046748289303177169296 14.990870661321821444 y final 0.035975527353225587868 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046748289303177169296 14.990870661321821444 y final 0.035975527353225587868 8.6328583682717532355 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046748289303177169296 14.990870661321821444 y final 0.035975527353225587868 8.6328583682717532355 z final 0.021894748444973022306 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046748289303177169296 14.990870661321821444 y final 0.035975527353225587868 8.6328583682717532355 z final 0.021894748444973022306 5.622866921631904269 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046748289303177169296 14.990870661321821444 y final 0.035975527353225587868 8.6328583682717532355 z final 0.021894748444973022306 5.622866921631904269 xy final 1.1832419186277364166e-13 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046748289303177169296 14.990870661321821444 y final 0.035975527353225587868 8.6328583682717532355 z final 0.021894748444973022306 5.622866921631904269 xy final 1.1832419186277364166e-13 xz final 0.025474047105035368954 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046748289303177169296 14.990870661321821444 y final 0.035975527353225587868 8.6328583682717532355 z final 0.021894748444973022306 5.622866921631904269 xy final 1.1832419186277364166e-13 xz final 0.025474047105035368954 yz final -5.6463694202288287377e-14 remap Changing box ... triclinic box = (0.046748289 0.035966522 0.021889268) to (14.990871 8.6306975 5.6214594) with tilt (1.1829457e-13 0.025467671 -5.6449561e-14) triclinic box = (0.046748289 0.035975527 0.021889268) to (14.990871 8.6328584 5.6214594) with tilt (1.1829457e-13 0.025467671 -5.6449561e-14) triclinic box = (0.046748289 0.035975527 0.021894748) to (14.990871 8.6328584 5.6228669) with tilt (1.1829457e-13 0.025467671 -5.6449561e-14) triclinic box = (0.046748289 0.035975527 0.021894748) to (14.990871 8.6328584 5.6228669) with tilt (1.1832419e-13 0.025467671 -5.6449561e-14) triclinic box = (0.046748289 0.035975527 0.021894748) to (14.990871 8.6328584 5.6228669) with tilt (1.1832419e-13 0.025474047 -5.6449561e-14) triclinic box = (0.046748289 0.035975527 0.021894748) to (14.990871 8.6328584 5.6228669) with tilt (1.1832419e-13 0.025474047 -5.6463694e-14) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18277534 estimated absolute RMS force accuracy = 1.6511975e-05 estimated relative force accuracy = 1.1466932e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.0092290197 -13.51668 1749.1729 3610.0706 1422.0678 -0.0079034913 -2804.2368 -0.0083326322 -13.51668 1749.1729 3610.0706 1422.0678 -0.0079034913 -2804.2368 -0.0083326322 Loop time of 8.22e-07 on 1 procs for 0 steps with 72 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 | | 8.22e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160120 ave 160120 max 160120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160120 Ave neighs/atom = 2223.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2260.4370992650760854 variable argminscale string $(v_currscale) variable argminscale string 0.99875000000000002665 variable argminstep string $(v_stepnum) variable argminstep string -5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046759991002627274148 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046759991002627274148 14.994623069497372114 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046759991002627274148 14.994623069497372114 y final 0.035984532491486719008 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046759991002627274148 14.994623069497372114 y final 0.035984532491486719008 8.6350192840084911694 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046759991002627274148 14.994623069497372114 y final 0.035984532491486719008 8.6350192840084911694 z final 0.021900228982756494989 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046759991002627274148 14.994623069497372114 y final 0.035984532491486719008 8.6350192840084911694 z final 0.021900228982756494989 5.6242743977074063366 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046759991002627274148 14.994623069497372114 y final 0.035984532491486719008 8.6350192840084911694 z final 0.021900228982756494989 5.6242743977074063366 xy final 1.1835380993332752479e-13 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046759991002627274148 14.994623069497372114 y final 0.035984532491486719008 8.6350192840084911694 z final 0.021900228982756494989 5.6242743977074063366 xy final 1.1835380993332752479e-13 xz final 0.025480423587414601644 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046759991002627274148 14.994623069497372114 y final 0.035984532491486719008 8.6350192840084911694 z final 0.021900228982756494989 5.6242743977074063366 xy final 1.1835380993332752479e-13 xz final 0.025480423587414601644 yz final -5.6477827792827035435e-14 remap Changing box ... triclinic box = (0.046759991 0.035975527 0.021894748) to (14.994623 8.6328584 5.6228669) with tilt (1.1832419e-13 0.025474047 -5.6463694e-14) triclinic box = (0.046759991 0.035984532 0.021894748) to (14.994623 8.6350193 5.6228669) with tilt (1.1832419e-13 0.025474047 -5.6463694e-14) triclinic box = (0.046759991 0.035984532 0.021900229) to (14.994623 8.6350193 5.6242744) with tilt (1.1832419e-13 0.025474047 -5.6463694e-14) triclinic box = (0.046759991 0.035984532 0.021900229) to (14.994623 8.6350193 5.6242744) with tilt (1.1835381e-13 0.025474047 -5.6463694e-14) triclinic box = (0.046759991 0.035984532 0.021900229) to (14.994623 8.6350193 5.6242744) with tilt (1.1835381e-13 0.025480424 -5.6463694e-14) triclinic box = (0.046759991 0.035984532 0.021900229) to (14.994623 8.6350193 5.6242744) with tilt (1.1835381e-13 0.025480424 -5.6477828e-14) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18277277 estimated absolute RMS force accuracy = 1.6510665e-05 estimated relative force accuracy = 1.1466022e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.0071731244 -13.516688 809.1947 2619.5968 377.75285 0.00450035 -2804.2005 -0.0032325916 -13.516688 809.1947 2619.5968 377.75285 0.00450035 -2804.2005 -0.0032325916 Loop time of 5.91e-07 on 1 procs for 0 steps with 72 atoms 169.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159976 ave 159976 max 159976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159976 Ave neighs/atom = 2221.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1268.8481075690633588 variable argminscale string $(v_currscale) variable argminscale string 0.99899999999999999911 variable argminstep string $(v_stepnum) variable argminstep string -4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046771692702077379 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046771692702077379 14.998375477672921008 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046771692702077379 14.998375477672921008 y final 0.035993537629747850148 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046771692702077379 14.998375477672921008 y final 0.035993537629747850148 8.6371801997452291033 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046771692702077379 14.998375477672921008 y final 0.035993537629747850148 8.6371801997452291033 z final 0.021905709520539967672 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046771692702077379 14.998375477672921008 y final 0.035993537629747850148 8.6371801997452291033 z final 0.021905709520539967672 5.6256818737829084043 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046771692702077379 14.998375477672921008 y final 0.035993537629747850148 8.6371801997452291033 z final 0.021905709520539967672 5.6256818737829084043 xy final 1.1838342800388140792e-13 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046771692702077379 14.998375477672921008 y final 0.035993537629747850148 8.6371801997452291033 z final 0.021905709520539967672 5.6256818737829084043 xy final 1.1838342800388140792e-13 xz final 0.025486800069793834334 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046771692702077379 14.998375477672921008 y final 0.035993537629747850148 8.6371801997452291033 z final 0.021905709520539967672 5.6256818737829084043 xy final 1.1838342800388140792e-13 xz final 0.025486800069793834334 yz final -5.6491961383365777182e-14 remap Changing box ... triclinic box = (0.046771693 0.035984532 0.021900229) to (14.998375 8.6350193 5.6242744) with tilt (1.1835381e-13 0.025480424 -5.6477828e-14) triclinic box = (0.046771693 0.035993538 0.021900229) to (14.998375 8.6371802 5.6242744) with tilt (1.1835381e-13 0.025480424 -5.6477828e-14) triclinic box = (0.046771693 0.035993538 0.02190571) to (14.998375 8.6371802 5.6256819) with tilt (1.1835381e-13 0.025480424 -5.6477828e-14) triclinic box = (0.046771693 0.035993538 0.02190571) to (14.998375 8.6371802 5.6256819) with tilt (1.1838343e-13 0.025480424 -5.6477828e-14) triclinic box = (0.046771693 0.035993538 0.02190571) to (14.998375 8.6371802 5.6256819) with tilt (1.1838343e-13 0.0254868 -5.6477828e-14) triclinic box = (0.046771693 0.035993538 0.02190571) to (14.998375 8.6371802 5.6256819) with tilt (1.1838343e-13 0.0254868 -5.6491961e-14) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18277021 estimated absolute RMS force accuracy = 1.650936e-05 estimated relative force accuracy = 1.1465116e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.0052811338 -13.516695 -127.79538 1632.1692 -663.90857 -0.0013717901 -2805.3458 0.0020482552 -13.516695 -127.79538 1632.1692 -663.90857 -0.0013717901 -2805.3458 0.0020482552 Loop time of 8.02e-07 on 1 procs for 0 steps with 72 atoms 124.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159912 ave 159912 max 159912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159912 Ave neighs/atom = 2221 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 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 280.15506912709361131 variable argminscale string $(v_currscale) variable argminscale string 0.99924999999999997158 variable argminstep string $(v_stepnum) variable argminstep string -3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046783394401527490791 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046783394401527490791 15.002127885848471678 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046783394401527490791 15.002127885848471678 y final 0.036002542768008988228 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046783394401527490791 15.002127885848471678 y final 0.036002542768008988228 8.6393411154819688136 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046783394401527490791 15.002127885848471678 y final 0.036002542768008988228 8.6393411154819688136 z final 0.021911190058323440355 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046783394401527490791 15.002127885848471678 y final 0.036002542768008988228 8.6393411154819688136 z final 0.021911190058323440355 5.6270893498584113601 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046783394401527490791 15.002127885848471678 y final 0.036002542768008988228 8.6393411154819688136 z final 0.021911190058323440355 5.6270893498584113601 xy final 1.1841304607443529105e-13 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046783394401527490791 15.002127885848471678 y final 0.036002542768008988228 8.6393411154819688136 z final 0.021911190058323440355 5.6270893498584113601 xy final 1.1841304607443529105e-13 xz final 0.025493176552173067023 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046783394401527490791 15.002127885848471678 y final 0.036002542768008988228 8.6393411154819688136 z final 0.021911190058323440355 5.6270893498584113601 xy final 1.1841304607443529105e-13 xz final 0.025493176552173067023 yz final -5.650609497390452524e-14 remap Changing box ... triclinic box = (0.046783394 0.035993538 0.02190571) to (15.002128 8.6371802 5.6256819) with tilt (1.1838343e-13 0.0254868 -5.6491961e-14) triclinic box = (0.046783394 0.036002543 0.02190571) to (15.002128 8.6393411 5.6256819) with tilt (1.1838343e-13 0.0254868 -5.6491961e-14) triclinic box = (0.046783394 0.036002543 0.02191119) to (15.002128 8.6393411 5.6270893) with tilt (1.1838343e-13 0.0254868 -5.6491961e-14) triclinic box = (0.046783394 0.036002543 0.02191119) to (15.002128 8.6393411 5.6270893) with tilt (1.1841305e-13 0.0254868 -5.6491961e-14) triclinic box = (0.046783394 0.036002543 0.02191119) to (15.002128 8.6393411 5.6270893) with tilt (1.1841305e-13 0.025493177 -5.6491961e-14) triclinic box = (0.046783394 0.036002543 0.02191119) to (15.002128 8.6393411 5.6270893) with tilt (1.1841305e-13 0.025493177 -5.6506095e-14) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276764 estimated absolute RMS force accuracy = 1.6508058e-05 estimated relative force accuracy = 1.1464212e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.003665569 -13.516692 -1060.7038 649.64315 -1701.4036 0.014108756 -2804.5572 -0.0041966777 -13.516692 -1060.7038 649.64315 -1701.4036 0.014108756 -2804.5572 -0.0041966777 Loop time of 1.022e-06 on 1 procs for 0 steps with 72 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.022e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159832 ave 159832 max 159832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159832 Ave neighs/atom = 2219.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046795096100977595643 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046795096100977595643 15.005880294024022348 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046795096100977595643 15.005880294024022348 y final 0.036011547906270119368 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046795096100977595643 15.005880294024022348 y final 0.036011547906270119368 8.6415020312187085239 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046795096100977595643 15.005880294024022348 y final 0.036011547906270119368 8.6415020312187085239 z final 0.021916670596106913038 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046795096100977595643 15.005880294024022348 y final 0.036011547906270119368 8.6415020312187085239 z final 0.021916670596106913038 5.6284968259339134278 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046795096100977595643 15.005880294024022348 y final 0.036011547906270119368 8.6415020312187085239 z final 0.021916670596106913038 5.6284968259339134278 xy final 1.1844266414498917419e-13 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046795096100977595643 15.005880294024022348 y final 0.036011547906270119368 8.6415020312187085239 z final 0.021916670596106913038 5.6284968259339134278 xy final 1.1844266414498917419e-13 xz final 0.025499553034552299713 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046795096100977595643 15.005880294024022348 y final 0.036011547906270119368 8.6415020312187085239 z final 0.021916670596106913038 5.6284968259339134278 xy final 1.1844266414498917419e-13 xz final 0.025499553034552299713 yz final -5.6520228564443273298e-14 remap Changing box ... triclinic box = (0.046795096 0.036002543 0.02191119) to (15.00588 8.6393411 5.6270893) with tilt (1.1841305e-13 0.025493177 -5.6506095e-14) triclinic box = (0.046795096 0.036011548 0.02191119) to (15.00588 8.641502 5.6270893) with tilt (1.1841305e-13 0.025493177 -5.6506095e-14) triclinic box = (0.046795096 0.036011548 0.021916671) to (15.00588 8.641502 5.6284968) with tilt (1.1841305e-13 0.025493177 -5.6506095e-14) triclinic box = (0.046795096 0.036011548 0.021916671) to (15.00588 8.641502 5.6284968) with tilt (1.1844266e-13 0.025493177 -5.6506095e-14) triclinic box = (0.046795096 0.036011548 0.021916671) to (15.00588 8.641502 5.6284968) with tilt (1.1844266e-13 0.025499553 -5.6506095e-14) triclinic box = (0.046795096 0.036011548 0.021916671) to (15.00588 8.641502 5.6284968) with tilt (1.1844266e-13 0.025499553 -5.6520229e-14) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276508 estimated absolute RMS force accuracy = 1.650676e-05 estimated relative force accuracy = 1.146331e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.0021195504 -13.516683 -1992.5269 -330.45188 -2736.5955 0.0042338715 -2804.5912 0.0037255603 -13.516683 -1992.5269 -330.45188 -2736.5955 0.0042338715 -2804.5912 0.0037255603 Loop time of 8.01e-07 on 1 procs for 0 steps with 72 atoms 249.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.01e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159744 ave 159744 max 159744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159744 Ave neighs/atom = 2218.6667 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 0.046806797800427700496 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046806797800427700496 15.009632702199571241 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046806797800427700496 15.009632702199571241 y final 0.036020553044531250508 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046806797800427700496 15.009632702199571241 y final 0.036020553044531250508 8.6436629469554464578 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046806797800427700496 15.009632702199571241 y final 0.036020553044531250508 8.6436629469554464578 z final 0.021922151133890385721 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046806797800427700496 15.009632702199571241 y final 0.036020553044531250508 8.6436629469554464578 z final 0.021922151133890385721 5.6299043020094154954 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046806797800427700496 15.009632702199571241 y final 0.036020553044531250508 8.6436629469554464578 z final 0.021922151133890385721 5.6299043020094154954 xy final 1.1847228221554305732e-13 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046806797800427700496 15.009632702199571241 y final 0.036020553044531250508 8.6436629469554464578 z final 0.021922151133890385721 5.6299043020094154954 xy final 1.1847228221554305732e-13 xz final 0.025505929516931532403 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046806797800427700496 15.009632702199571241 y final 0.036020553044531250508 8.6436629469554464578 z final 0.021922151133890385721 5.6299043020094154954 xy final 1.1847228221554305732e-13 xz final 0.025505929516931532403 yz final -5.6534362154982015045e-14 remap Changing box ... triclinic box = (0.046806798 0.036011548 0.021916671) to (15.009633 8.641502 5.6284968) with tilt (1.1844266e-13 0.025499553 -5.6520229e-14) triclinic box = (0.046806798 0.036020553 0.021916671) to (15.009633 8.6436629 5.6284968) with tilt (1.1844266e-13 0.025499553 -5.6520229e-14) triclinic box = (0.046806798 0.036020553 0.021922151) to (15.009633 8.6436629 5.6299043) with tilt (1.1844266e-13 0.025499553 -5.6520229e-14) triclinic box = (0.046806798 0.036020553 0.021922151) to (15.009633 8.6436629 5.6299043) with tilt (1.1847228e-13 0.025499553 -5.6520229e-14) triclinic box = (0.046806798 0.036020553 0.021922151) to (15.009633 8.6436629 5.6299043) with tilt (1.1847228e-13 0.02550593 -5.6520229e-14) triclinic box = (0.046806798 0.036020553 0.021922151) to (15.009633 8.6436629 5.6299043) with tilt (1.1847228e-13 0.02550593 -5.6534362e-14) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276251 estimated absolute RMS force accuracy = 1.6505465e-05 estimated relative force accuracy = 1.1462411e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.0014894295 -13.51668 -2921.9357 -1309.3259 -3767.742 0.020024215 -2805.5978 -0.003229892 -13.51668 -2921.9357 -1309.3259 -3767.742 0.020024215 -2805.5978 -0.003229892 Loop time of 9.42e-07 on 1 procs for 0 steps with 72 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.42e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159656 ave 159656 max 159656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159656 Ave neighs/atom = 2217.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046818499499877812287 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046818499499877812287 15.013385110375121911 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046818499499877812287 15.013385110375121911 y final 0.036029558182792388588 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046818499499877812287 15.013385110375121911 y final 0.036029558182792388588 8.645823862692186168 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046818499499877812287 15.013385110375121911 y final 0.036029558182792388588 8.645823862692186168 z final 0.021927631671673861874 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046818499499877812287 15.013385110375121911 y final 0.036029558182792388588 8.645823862692186168 z final 0.021927631671673861874 5.6313117780849184513 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046818499499877812287 15.013385110375121911 y final 0.036029558182792388588 8.645823862692186168 z final 0.021927631671673861874 5.6313117780849184513 xy final 1.1850190028609694045e-13 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046818499499877812287 15.013385110375121911 y final 0.036029558182792388588 8.645823862692186168 z final 0.021927631671673861874 5.6313117780849184513 xy final 1.1850190028609694045e-13 xz final 0.025512305999310768562 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046818499499877812287 15.013385110375121911 y final 0.036029558182792388588 8.645823862692186168 z final 0.021927631671673861874 5.6313117780849184513 xy final 1.1850190028609694045e-13 xz final 0.025512305999310768562 yz final -5.6548495745520763103e-14 remap Changing box ... triclinic box = (0.046818499 0.036020553 0.021922151) to (15.013385 8.6436629 5.6299043) with tilt (1.1847228e-13 0.02550593 -5.6534362e-14) triclinic box = (0.046818499 0.036029558 0.021922151) to (15.013385 8.6458239 5.6299043) with tilt (1.1847228e-13 0.02550593 -5.6534362e-14) triclinic box = (0.046818499 0.036029558 0.021927632) to (15.013385 8.6458239 5.6313118) with tilt (1.1847228e-13 0.02550593 -5.6534362e-14) triclinic box = (0.046818499 0.036029558 0.021927632) to (15.013385 8.6458239 5.6313118) with tilt (1.185019e-13 0.02550593 -5.6534362e-14) triclinic box = (0.046818499 0.036029558 0.021927632) to (15.013385 8.6458239 5.6313118) with tilt (1.185019e-13 0.025512306 -5.6534362e-14) triclinic box = (0.046818499 0.036029558 0.021927632) to (15.013385 8.6458239 5.6313118) with tilt (1.185019e-13 0.025512306 -5.6548496e-14) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275995 estimated absolute RMS force accuracy = 1.6504175e-05 estimated relative force accuracy = 1.1461515e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.0030579148 -13.516667 -3846.4277 -2284.6772 -4797.0078 -0.0045690031 -2805.8213 -0.00080702968 -13.516667 -3846.4277 -2284.6772 -4797.0078 -0.0045690031 -2805.8213 -0.00080702968 Loop time of 7.11e-07 on 1 procs for 0 steps with 72 atoms 281.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159600 ave 159600 max 159600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159600 Ave neighs/atom = 2216.6667 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 0.0468302011993279102 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.0468302011993279102 15.017137518550670805 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.0468302011993279102 15.017137518550670805 y final 0.036038563321053512789 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.0468302011993279102 15.017137518550670805 y final 0.036038563321053512789 8.6479847784289241019 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.0468302011993279102 15.017137518550670805 y final 0.036038563321053512789 8.6479847784289241019 z final 0.021933112209457331088 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.0468302011993279102 15.017137518550670805 y final 0.036038563321053512789 8.6479847784289241019 z final 0.021933112209457331088 5.6327192541604196308 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.0468302011993279102 15.017137518550670805 y final 0.036038563321053512789 8.6479847784289241019 z final 0.021933112209457331088 5.6327192541604196308 xy final 1.1853151835665082358e-13 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.0468302011993279102 15.017137518550670805 y final 0.036038563321053512789 8.6479847784289241019 z final 0.021933112209457331088 5.6327192541604196308 xy final 1.1853151835665082358e-13 xz final 0.025518682481689997782 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.0468302011993279102 15.017137518550670805 y final 0.036038563321053512789 8.6479847784289241019 z final 0.021933112209457331088 5.6327192541604196308 xy final 1.1853151835665082358e-13 xz final 0.025518682481689997782 yz final -5.6562629336059504851e-14 remap Changing box ... triclinic box = (0.046830201 0.036029558 0.021927632) to (15.017138 8.6458239 5.6313118) with tilt (1.185019e-13 0.025512306 -5.6548496e-14) triclinic box = (0.046830201 0.036038563 0.021927632) to (15.017138 8.6479848 5.6313118) with tilt (1.185019e-13 0.025512306 -5.6548496e-14) triclinic box = (0.046830201 0.036038563 0.021933112) to (15.017138 8.6479848 5.6327193) with tilt (1.185019e-13 0.025512306 -5.6548496e-14) triclinic box = (0.046830201 0.036038563 0.021933112) to (15.017138 8.6479848 5.6327193) with tilt (1.1853152e-13 0.025512306 -5.6548496e-14) triclinic box = (0.046830201 0.036038563 0.021933112) to (15.017138 8.6479848 5.6327193) with tilt (1.1853152e-13 0.025518682 -5.6548496e-14) triclinic box = (0.046830201 0.036038563 0.021933112) to (15.017138 8.6479848 5.6327193) with tilt (1.1853152e-13 0.025518682 -5.6562629e-14) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275738 estimated absolute RMS force accuracy = 1.6502888e-05 estimated relative force accuracy = 1.1460621e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.0050841449 -13.51664 -4769.0666 -3256.1105 -5821.518 -0.011893665 -2804.9784 -0.00084838521 -13.51664 -4769.0666 -3256.1105 -5821.518 -0.011893665 -2804.9784 -0.00084838521 Loop time of 6.71e-07 on 1 procs for 0 steps with 72 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159568 ave 159568 max 159568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159568 Ave neighs/atom = 2216.2222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046841902898778021991 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046841902898778021991 15.020889926726221475 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046841902898778021991 15.020889926726221475 y final 0.036047568459314650868 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046841902898778021991 15.020889926726221475 y final 0.036047568459314650868 8.6501456941656638122 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046841902898778021991 15.020889926726221475 y final 0.036047568459314650868 8.6501456941656638122 z final 0.021938592747240803771 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046841902898778021991 15.020889926726221475 y final 0.036047568459314650868 8.6501456941656638122 z final 0.021938592747240803771 5.6341267302359225866 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046841902898778021991 15.020889926726221475 y final 0.036047568459314650868 8.6501456941656638122 z final 0.021938592747240803771 5.6341267302359225866 xy final 1.1856113642720470672e-13 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046841902898778021991 15.020889926726221475 y final 0.036047568459314650868 8.6501456941656638122 z final 0.021938592747240803771 5.6341267302359225866 xy final 1.1856113642720470672e-13 xz final 0.025525058964069230472 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046841902898778021991 15.020889926726221475 y final 0.036047568459314650868 8.6501456941656638122 z final 0.021938592747240803771 5.6341267302359225866 xy final 1.1856113642720470672e-13 xz final 0.025525058964069230472 yz final -5.6576762926598252909e-14 remap Changing box ... triclinic box = (0.046841903 0.036038563 0.021933112) to (15.02089 8.6479848 5.6327193) with tilt (1.1853152e-13 0.025518682 -5.6562629e-14) triclinic box = (0.046841903 0.036047568 0.021933112) to (15.02089 8.6501457 5.6327193) with tilt (1.1853152e-13 0.025518682 -5.6562629e-14) triclinic box = (0.046841903 0.036047568 0.021938593) to (15.02089 8.6501457 5.6341267) with tilt (1.1853152e-13 0.025518682 -5.6562629e-14) triclinic box = (0.046841903 0.036047568 0.021938593) to (15.02089 8.6501457 5.6341267) with tilt (1.1856114e-13 0.025518682 -5.6562629e-14) triclinic box = (0.046841903 0.036047568 0.021938593) to (15.02089 8.6501457 5.6341267) with tilt (1.1856114e-13 0.025525059 -5.6562629e-14) triclinic box = (0.046841903 0.036047568 0.021938593) to (15.02089 8.6501457 5.6341267) with tilt (1.1856114e-13 0.025525059 -5.6576763e-14) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275482 estimated absolute RMS force accuracy = 1.6501605e-05 estimated relative force accuracy = 1.1459731e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.007105431 -13.516617 -5688.3696 -4223.8843 -6843.8682 0.0036642399 -2804.9448 0.011235139 -13.516617 -5688.3696 -4223.8843 -6843.8682 0.0036642399 -2804.9448 0.011235139 Loop time of 9.02e-07 on 1 procs for 0 steps with 72 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159504 ave 159504 max 159504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159504 Ave neighs/atom = 2215.3333 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 0.046853604598228119904 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046853604598228119904 15.024642334901768592 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046853604598228119904 15.024642334901768592 y final 0.03605657359757577507 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046853604598228119904 15.024642334901768592 y final 0.03605657359757577507 8.6523066099024017461 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046853604598228119904 15.024642334901768592 y final 0.03605657359757577507 8.6523066099024017461 z final 0.021944073285024272985 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046853604598228119904 15.024642334901768592 y final 0.03605657359757577507 8.6523066099024017461 z final 0.021944073285024272985 5.6355342063114246542 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046853604598228119904 15.024642334901768592 y final 0.03605657359757577507 8.6523066099024017461 z final 0.021944073285024272985 5.6355342063114246542 xy final 1.1859075449775858985e-13 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046853604598228119904 15.024642334901768592 y final 0.03605657359757577507 8.6523066099024017461 z final 0.021944073285024272985 5.6355342063114246542 xy final 1.1859075449775858985e-13 xz final 0.025531435446448459692 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046853604598228119904 15.024642334901768592 y final 0.03605657359757577507 8.6523066099024017461 z final 0.021944073285024272985 5.6355342063114246542 xy final 1.1859075449775858985e-13 xz final 0.025531435446448459692 yz final -5.6590896517136988345e-14 remap Changing box ... triclinic box = (0.046853605 0.036047568 0.021938593) to (15.024642 8.6501457 5.6341267) with tilt (1.1856114e-13 0.025525059 -5.6576763e-14) triclinic box = (0.046853605 0.036056574 0.021938593) to (15.024642 8.6523066 5.6341267) with tilt (1.1856114e-13 0.025525059 -5.6576763e-14) triclinic box = (0.046853605 0.036056574 0.021944073) to (15.024642 8.6523066 5.6355342) with tilt (1.1856114e-13 0.025525059 -5.6576763e-14) triclinic box = (0.046853605 0.036056574 0.021944073) to (15.024642 8.6523066 5.6355342) with tilt (1.1859075e-13 0.025525059 -5.6576763e-14) triclinic box = (0.046853605 0.036056574 0.021944073) to (15.024642 8.6523066 5.6355342) with tilt (1.1859075e-13 0.025531435 -5.6576763e-14) triclinic box = (0.046853605 0.036056574 0.021944073) to (15.024642 8.6523066 5.6355342) with tilt (1.1859075e-13 0.025531435 -5.6590897e-14) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275226 estimated absolute RMS force accuracy = 1.6500326e-05 estimated relative force accuracy = 1.1458842e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.0091321689 -13.516592 -6605.6262 -5190.5692 -7862.6219 -0.0045947319 -2805.5952 -0.0027818639 -13.516592 -6605.6262 -5190.5692 -7862.6219 -0.0045947319 -2805.5952 -0.0027818639 Loop time of 1.133e-06 on 1 procs for 0 steps with 72 atoms 264.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.133e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159396 ave 159396 max 159396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159396 Ave neighs/atom = 2213.8333 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 0.046865306297678231695 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046865306297678231695 15.028394743077321039 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046865306297678231695 15.028394743077321039 y final 0.036065578735836913149 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046865306297678231695 15.028394743077321039 y final 0.036065578735836913149 8.65446752563913968 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046865306297678231695 15.028394743077321039 y final 0.036065578735836913149 8.65446752563913968 z final 0.021949553822807749137 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046865306297678231695 15.028394743077321039 y final 0.036065578735836913149 8.65446752563913968 z final 0.021949553822807749137 5.6369416823869267219 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046865306297678231695 15.028394743077321039 y final 0.036065578735836913149 8.65446752563913968 z final 0.021949553822807749137 5.6369416823869267219 xy final 1.1862037256831247298e-13 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046865306297678231695 15.028394743077321039 y final 0.036065578735836913149 8.65446752563913968 z final 0.021949553822807749137 5.6369416823869267219 xy final 1.1862037256831247298e-13 xz final 0.025537811928827695851 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046865306297678231695 15.028394743077321039 y final 0.036065578735836913149 8.65446752563913968 z final 0.021949553822807749137 5.6369416823869267219 xy final 1.1862037256831247298e-13 xz final 0.025537811928827695851 yz final -5.6605030107675742714e-14 remap Changing box ... triclinic box = (0.046865306 0.036056574 0.021944073) to (15.028395 8.6523066 5.6355342) with tilt (1.1859075e-13 0.025531435 -5.6590897e-14) triclinic box = (0.046865306 0.036065579 0.021944073) to (15.028395 8.6544675 5.6355342) with tilt (1.1859075e-13 0.025531435 -5.6590897e-14) triclinic box = (0.046865306 0.036065579 0.021949554) to (15.028395 8.6544675 5.6369417) with tilt (1.1859075e-13 0.025531435 -5.6590897e-14) triclinic box = (0.046865306 0.036065579 0.021949554) to (15.028395 8.6544675 5.6369417) with tilt (1.1862037e-13 0.025531435 -5.6590897e-14) triclinic box = (0.046865306 0.036065579 0.021949554) to (15.028395 8.6544675 5.6369417) with tilt (1.1862037e-13 0.025537812 -5.6590897e-14) triclinic box = (0.046865306 0.036065579 0.021949554) to (15.028395 8.6544675 5.6369417) with tilt (1.1862037e-13 0.025537812 -5.660503e-14) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274969 estimated absolute RMS force accuracy = 1.6499051e-05 estimated relative force accuracy = 1.1457957e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.011142349 -13.516553 -7517.8971 -6152.7062 -8877.7569 -0.011661834 -2805.9111 -0.0081635798 -13.516553 -7517.8971 -6152.7062 -8877.7569 -0.011661834 -2805.9111 -0.0081635798 Loop time of 8.22e-07 on 1 procs for 0 steps with 72 atoms 121.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.22e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159312 ave 159312 max 159312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159312 Ave neighs/atom = 2212.6667 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 0.046877007997128343486 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046877007997128343486 15.032147151252871708 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046877007997128343486 15.032147151252871708 y final 0.036074583874098051228 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046877007997128343486 15.032147151252871708 y final 0.036074583874098051228 8.6566284413758793903 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046877007997128343486 15.032147151252871708 y final 0.036074583874098051228 8.6566284413758793903 z final 0.02195503436059122182 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046877007997128343486 15.032147151252871708 y final 0.036074583874098051228 8.6566284413758793903 z final 0.02195503436059122182 5.6383491584624296777 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046877007997128343486 15.032147151252871708 y final 0.036074583874098051228 8.6566284413758793903 z final 0.02195503436059122182 5.6383491584624296777 xy final 1.1864999063886638136e-13 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046877007997128343486 15.032147151252871708 y final 0.036074583874098051228 8.6566284413758793903 z final 0.02195503436059122182 5.6383491584624296777 xy final 1.1864999063886638136e-13 xz final 0.02554418841120693201 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046877007997128343486 15.032147151252871708 y final 0.036074583874098051228 8.6566284413758793903 z final 0.02195503436059122182 5.6383491584624296777 xy final 1.1864999063886638136e-13 xz final 0.02554418841120693201 yz final -5.6619163698214490772e-14 remap Changing box ... triclinic box = (0.046877008 0.036065579 0.021949554) to (15.032147 8.6544675 5.6369417) with tilt (1.1862037e-13 0.025537812 -5.660503e-14) triclinic box = (0.046877008 0.036074584 0.021949554) to (15.032147 8.6566284 5.6369417) with tilt (1.1862037e-13 0.025537812 -5.660503e-14) triclinic box = (0.046877008 0.036074584 0.021955034) to (15.032147 8.6566284 5.6383492) with tilt (1.1862037e-13 0.025537812 -5.660503e-14) triclinic box = (0.046877008 0.036074584 0.021955034) to (15.032147 8.6566284 5.6383492) with tilt (1.1864999e-13 0.025537812 -5.660503e-14) triclinic box = (0.046877008 0.036074584 0.021955034) to (15.032147 8.6566284 5.6383492) with tilt (1.1864999e-13 0.025544188 -5.660503e-14) triclinic box = (0.046877008 0.036074584 0.021955034) to (15.032147 8.6566284 5.6383492) with tilt (1.1864999e-13 0.025544188 -5.6619164e-14) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274713 estimated absolute RMS force accuracy = 1.649778e-05 estimated relative force accuracy = 1.1457074e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.013153951 -13.516515 -8429.8297 -7112.574 -9890.7053 0.01740118 -2805.3248 -0.010367215 -13.516515 -8429.8297 -7112.574 -9890.7053 0.01740118 -2805.3248 -0.010367215 Loop time of 7.41e-07 on 1 procs for 0 steps with 72 atoms 269.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159232 ave 159232 max 159232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159232 Ave neighs/atom = 2211.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046888709696578448338 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046888709696578448338 15.035899559428418826 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046888709696578448338 15.035899559428418826 y final 0.03608358901235917543 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046888709696578448338 15.035899559428418826 y final 0.03608358901235917543 8.6587893571126173242 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046888709696578448338 15.035899559428418826 y final 0.03608358901235917543 8.6587893571126173242 z final 0.021960514898374691034 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046888709696578448338 15.035899559428418826 y final 0.03608358901235917543 8.6587893571126173242 z final 0.021960514898374691034 5.6397566345379317454 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046888709696578448338 15.035899559428418826 y final 0.03608358901235917543 8.6587893571126173242 z final 0.021960514898374691034 5.6397566345379317454 xy final 1.1867960870942023925e-13 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046888709696578448338 15.035899559428418826 y final 0.03608358901235917543 8.6587893571126173242 z final 0.021960514898374691034 5.6397566345379317454 xy final 1.1867960870942023925e-13 xz final 0.02555056489358616123 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046888709696578448338 15.035899559428418826 y final 0.03608358901235917543 8.6587893571126173242 z final 0.021960514898374691034 5.6397566345379317454 xy final 1.1867960870942023925e-13 xz final 0.02555056489358616123 yz final -5.6633297288753226208e-14 remap Changing box ... triclinic box = (0.04688871 0.036074584 0.021955034) to (15.0359 8.6566284 5.6383492) with tilt (1.1864999e-13 0.025544188 -5.6619164e-14) triclinic box = (0.04688871 0.036083589 0.021955034) to (15.0359 8.6587894 5.6383492) with tilt (1.1864999e-13 0.025544188 -5.6619164e-14) triclinic box = (0.04688871 0.036083589 0.021960515) to (15.0359 8.6587894 5.6397566) with tilt (1.1864999e-13 0.025544188 -5.6619164e-14) triclinic box = (0.04688871 0.036083589 0.021960515) to (15.0359 8.6587894 5.6397566) with tilt (1.1867961e-13 0.025544188 -5.6619164e-14) triclinic box = (0.04688871 0.036083589 0.021960515) to (15.0359 8.6587894 5.6397566) with tilt (1.1867961e-13 0.025550565 -5.6619164e-14) triclinic box = (0.04688871 0.036083589 0.021960515) to (15.0359 8.6587894 5.6397566) with tilt (1.1867961e-13 0.025550565 -5.6633297e-14) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274457 estimated absolute RMS force accuracy = 1.6496513e-05 estimated relative force accuracy = 1.1456194e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.015158198 -13.516476 -9338.7504 -8070.0038 -10900.501 0.0058110673 -2806.3508 0.0062797104 -13.516476 -9338.7504 -8070.0038 -10900.501 0.0058110673 -2806.3508 0.0062797104 Loop time of 6.61e-07 on 1 procs for 0 steps with 72 atoms 151.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159192 ave 159192 max 159192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159192 Ave neighs/atom = 2211 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 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 0.04690041139602855319 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04690041139602855319 15.039651967603971272 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04690041139602855319 15.039651967603971272 y final 0.036092594150620313509 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04690041139602855319 15.039651967603971272 y final 0.036092594150620313509 8.6609502728493570345 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04690041139602855319 15.039651967603971272 y final 0.036092594150620313509 8.6609502728493570345 z final 0.021965995436158167187 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04690041139602855319 15.039651967603971272 y final 0.036092594150620313509 8.6609502728493570345 z final 0.021965995436158167187 5.6411641106134347012 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04690041139602855319 15.039651967603971272 y final 0.036092594150620313509 8.6609502728493570345 z final 0.021965995436158167187 5.6411641106134347012 xy final 1.1870922677997414762e-13 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04690041139602855319 15.039651967603971272 y final 0.036092594150620313509 8.6609502728493570345 z final 0.021965995436158167187 5.6411641106134347012 xy final 1.1870922677997414762e-13 xz final 0.02555694137596539392 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04690041139602855319 15.039651967603971272 y final 0.036092594150620313509 8.6609502728493570345 z final 0.021965995436158167187 5.6411641106134347012 xy final 1.1870922677997414762e-13 xz final 0.02555694137596539392 yz final -5.6647430879291980577e-14 remap Changing box ... triclinic box = (0.046900411 0.036083589 0.021960515) to (15.039652 8.6587894 5.6397566) with tilt (1.1867961e-13 0.025550565 -5.6633297e-14) triclinic box = (0.046900411 0.036092594 0.021960515) to (15.039652 8.6609503 5.6397566) with tilt (1.1867961e-13 0.025550565 -5.6633297e-14) triclinic box = (0.046900411 0.036092594 0.021965995) to (15.039652 8.6609503 5.6411641) with tilt (1.1867961e-13 0.025550565 -5.6633297e-14) triclinic box = (0.046900411 0.036092594 0.021965995) to (15.039652 8.6609503 5.6411641) with tilt (1.1870923e-13 0.025550565 -5.6633297e-14) triclinic box = (0.046900411 0.036092594 0.021965995) to (15.039652 8.6609503 5.6411641) with tilt (1.1870923e-13 0.025556941 -5.6633297e-14) triclinic box = (0.046900411 0.036092594 0.021965995) to (15.039652 8.6609503 5.6411641) with tilt (1.1870923e-13 0.025556941 -5.6647431e-14) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274201 estimated absolute RMS force accuracy = 1.649525e-05 estimated relative force accuracy = 1.1455317e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.017160549 -13.516428 -10243.428 -9023.5891 -11906.796 0.00038913111 -2806.4609 -0.0038154447 -13.516428 -10243.428 -9023.5891 -11906.796 0.00038913111 -2806.4609 -0.0038154447 Loop time of 7.81e-07 on 1 procs for 0 steps with 72 atoms 256.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.81e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159112 ave 159112 max 159112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159112 Ave neighs/atom = 2209.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046912113095478664981 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046912113095478664981 15.043404375779521942 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046912113095478664981 15.043404375779521942 y final 0.036101599288881451588 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046912113095478664981 15.043404375779521942 y final 0.036101599288881451588 8.6631111885860967448 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046912113095478664981 15.043404375779521942 y final 0.036101599288881451588 8.6631111885860967448 z final 0.02197147597394163987 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046912113095478664981 15.043404375779521942 y final 0.036101599288881451588 8.6631111885860967448 z final 0.02197147597394163987 5.6425715866889367689 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046912113095478664981 15.043404375779521942 y final 0.036101599288881451588 8.6631111885860967448 z final 0.02197147597394163987 5.6425715866889367689 xy final 1.1873884485052803076e-13 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046912113095478664981 15.043404375779521942 y final 0.036101599288881451588 8.6631111885860967448 z final 0.02197147597394163987 5.6425715866889367689 xy final 1.1873884485052803076e-13 xz final 0.025563317858344630079 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046912113095478664981 15.043404375779521942 y final 0.036101599288881451588 8.6631111885860967448 z final 0.02197147597394163987 5.6425715866889367689 xy final 1.1873884485052803076e-13 xz final 0.025563317858344630079 yz final -5.6661564469830728635e-14 remap Changing box ... triclinic box = (0.046912113 0.036092594 0.021965995) to (15.043404 8.6609503 5.6411641) with tilt (1.1870923e-13 0.025556941 -5.6647431e-14) triclinic box = (0.046912113 0.036101599 0.021965995) to (15.043404 8.6631112 5.6411641) with tilt (1.1870923e-13 0.025556941 -5.6647431e-14) triclinic box = (0.046912113 0.036101599 0.021971476) to (15.043404 8.6631112 5.6425716) with tilt (1.1870923e-13 0.025556941 -5.6647431e-14) triclinic box = (0.046912113 0.036101599 0.021971476) to (15.043404 8.6631112 5.6425716) with tilt (1.1873884e-13 0.025556941 -5.6647431e-14) triclinic box = (0.046912113 0.036101599 0.021971476) to (15.043404 8.6631112 5.6425716) with tilt (1.1873884e-13 0.025563318 -5.6647431e-14) triclinic box = (0.046912113 0.036101599 0.021971476) to (15.043404 8.6631112 5.6425716) with tilt (1.1873884e-13 0.025563318 -5.6661564e-14) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273945 estimated absolute RMS force accuracy = 1.6493991e-05 estimated relative force accuracy = 1.1454443e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.019155444 -13.516378 -11146.418 -9974.746 -12910.276 -0.0066934419 -2805.8752 -0.00094208447 -13.516378 -11146.418 -9974.746 -12910.276 -0.0066934419 -2805.8752 -0.00094208447 Loop time of 1.083e-06 on 1 procs for 0 steps with 72 atoms 277.0% 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 | | 1.083e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159056 ave 159056 max 159056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159056 Ave neighs/atom = 2209.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046923814794928769834 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046923814794928769834 15.047156783955069059 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046923814794928769834 15.047156783955069059 y final 0.03611060442714257579 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046923814794928769834 15.047156783955069059 y final 0.03611060442714257579 8.6652721043228346787 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046923814794928769834 15.047156783955069059 y final 0.03611060442714257579 8.6652721043228346787 z final 0.021976956511725109084 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046923814794928769834 15.047156783955069059 y final 0.03611060442714257579 8.6652721043228346787 z final 0.021976956511725109084 5.6439790627644388366 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046923814794928769834 15.047156783955069059 y final 0.03611060442714257579 8.6652721043228346787 z final 0.021976956511725109084 5.6439790627644388366 xy final 1.1876846292108191389e-13 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046923814794928769834 15.047156783955069059 y final 0.03611060442714257579 8.6652721043228346787 z final 0.021976956511725109084 5.6439790627644388366 xy final 1.1876846292108191389e-13 xz final 0.025569694340723859299 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046923814794928769834 15.047156783955069059 y final 0.03611060442714257579 8.6652721043228346787 z final 0.021976956511725109084 5.6439790627644388366 xy final 1.1876846292108191389e-13 xz final 0.025569694340723859299 yz final -5.6675698060369464072e-14 remap Changing box ... triclinic box = (0.046923815 0.036101599 0.021971476) to (15.047157 8.6631112 5.6425716) with tilt (1.1873884e-13 0.025563318 -5.6661564e-14) triclinic box = (0.046923815 0.036110604 0.021971476) to (15.047157 8.6652721 5.6425716) with tilt (1.1873884e-13 0.025563318 -5.6661564e-14) triclinic box = (0.046923815 0.036110604 0.021976957) to (15.047157 8.6652721 5.6439791) with tilt (1.1873884e-13 0.025563318 -5.6661564e-14) triclinic box = (0.046923815 0.036110604 0.021976957) to (15.047157 8.6652721 5.6439791) with tilt (1.1876846e-13 0.025563318 -5.6661564e-14) triclinic box = (0.046923815 0.036110604 0.021976957) to (15.047157 8.6652721 5.6439791) with tilt (1.1876846e-13 0.025569694 -5.6661564e-14) triclinic box = (0.046923815 0.036110604 0.021976957) to (15.047157 8.6652721 5.6439791) with tilt (1.1876846e-13 0.025569694 -5.6675698e-14) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273689 estimated absolute RMS force accuracy = 1.6492736e-05 estimated relative force accuracy = 1.1453572e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.021147189 -13.51632 -12046.557 -10923.815 -13910.811 0.0022251389 -2806.1758 -0.0040457062 -13.51632 -12046.557 -10923.815 -13910.811 0.0022251389 -2806.1758 -0.0040457062 Loop time of 7.42e-07 on 1 procs for 0 steps with 72 atoms 269.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159000 ave 159000 max 159000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159000 Ave neighs/atom = 2208.3333 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 0.046935516494378874686 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046935516494378874686 15.050909192130619729 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046935516494378874686 15.050909192130619729 y final 0.036119609565403713869 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046935516494378874686 15.050909192130619729 y final 0.036119609565403713869 8.6674330200595743889 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046935516494378874686 15.050909192130619729 y final 0.036119609565403713869 8.6674330200595743889 z final 0.021982437049508585236 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046935516494378874686 15.050909192130619729 y final 0.036119609565403713869 8.6674330200595743889 z final 0.021982437049508585236 5.6453865388399417924 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046935516494378874686 15.050909192130619729 y final 0.036119609565403713869 8.6674330200595743889 z final 0.021982437049508585236 5.6453865388399417924 xy final 1.1879808099163579702e-13 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046935516494378874686 15.050909192130619729 y final 0.036119609565403713869 8.6674330200595743889 z final 0.021982437049508585236 5.6453865388399417924 xy final 1.1879808099163579702e-13 xz final 0.025576070823103095458 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046935516494378874686 15.050909192130619729 y final 0.036119609565403713869 8.6674330200595743889 z final 0.021982437049508585236 5.6453865388399417924 xy final 1.1879808099163579702e-13 xz final 0.025576070823103095458 yz final -5.6689831650908218441e-14 remap Changing box ... triclinic box = (0.046935516 0.036110604 0.021976957) to (15.050909 8.6652721 5.6439791) with tilt (1.1876846e-13 0.025569694 -5.6675698e-14) triclinic box = (0.046935516 0.03611961 0.021976957) to (15.050909 8.667433 5.6439791) with tilt (1.1876846e-13 0.025569694 -5.6675698e-14) triclinic box = (0.046935516 0.03611961 0.021982437) to (15.050909 8.667433 5.6453865) with tilt (1.1876846e-13 0.025569694 -5.6675698e-14) triclinic box = (0.046935516 0.03611961 0.021982437) to (15.050909 8.667433 5.6453865) with tilt (1.1879808e-13 0.025569694 -5.6675698e-14) triclinic box = (0.046935516 0.03611961 0.021982437) to (15.050909 8.667433 5.6453865) with tilt (1.1879808e-13 0.025576071 -5.6675698e-14) triclinic box = (0.046935516 0.03611961 0.021982437) to (15.050909 8.667433 5.6453865) with tilt (1.1879808e-13 0.025576071 -5.6689832e-14) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273433 estimated absolute RMS force accuracy = 1.6491486e-05 estimated relative force accuracy = 1.1452703e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.023132197 -13.516263 -12943.044 -11869.595 -14908.405 0.00072285625 -2806.0426 -0.00053043302 -13.516263 -12943.044 -11869.595 -14908.405 0.00072285625 -2806.0426 -0.00053043302 Loop time of 7.02e-07 on 1 procs for 0 steps with 72 atoms 142.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158920 ave 158920 max 158920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158920 Ave neighs/atom = 2207.2222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046947218193828979538 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046947218193828979538 15.054661600306168623 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046947218193828979538 15.054661600306168623 y final 0.03612861470366483807 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046947218193828979538 15.054661600306168623 y final 0.03612861470366483807 8.6695939357963123229 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046947218193828979538 15.054661600306168623 y final 0.03612861470366483807 8.6695939357963123229 z final 0.02198791758729205445 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046947218193828979538 15.054661600306168623 y final 0.03612861470366483807 8.6695939357963123229 z final 0.02198791758729205445 5.6467940149154429719 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046947218193828979538 15.054661600306168623 y final 0.03612861470366483807 8.6695939357963123229 z final 0.02198791758729205445 5.6467940149154429719 xy final 1.1882769906218968015e-13 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046947218193828979538 15.054661600306168623 y final 0.03612861470366483807 8.6695939357963123229 z final 0.02198791758729205445 5.6467940149154429719 xy final 1.1882769906218968015e-13 xz final 0.025582447305482324679 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046947218193828979538 15.054661600306168623 y final 0.03612861470366483807 8.6695939357963123229 z final 0.02198791758729205445 5.6467940149154429719 xy final 1.1882769906218968015e-13 xz final 0.025582447305482324679 yz final -5.6703965241446953877e-14 remap Changing box ... triclinic box = (0.046947218 0.03611961 0.021982437) to (15.054662 8.667433 5.6453865) with tilt (1.1879808e-13 0.025576071 -5.6689832e-14) triclinic box = (0.046947218 0.036128615 0.021982437) to (15.054662 8.6695939 5.6453865) with tilt (1.1879808e-13 0.025576071 -5.6689832e-14) triclinic box = (0.046947218 0.036128615 0.021987918) to (15.054662 8.6695939 5.646794) with tilt (1.1879808e-13 0.025576071 -5.6689832e-14) triclinic box = (0.046947218 0.036128615 0.021987918) to (15.054662 8.6695939 5.646794) with tilt (1.188277e-13 0.025576071 -5.6689832e-14) triclinic box = (0.046947218 0.036128615 0.021987918) to (15.054662 8.6695939 5.646794) with tilt (1.188277e-13 0.025582447 -5.6689832e-14) triclinic box = (0.046947218 0.036128615 0.021987918) to (15.054662 8.6695939 5.646794) with tilt (1.188277e-13 0.025582447 -5.6703965e-14) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273178 estimated absolute RMS force accuracy = 1.6490239e-05 estimated relative force accuracy = 1.1451837e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.025117217 -13.516196 -13837.78 -12810.772 -15901.345 0.00050526334 -2806.7197 -0.011981941 -13.516196 -13837.78 -12810.772 -15901.345 0.00050526334 -2806.7197 -0.011981941 Loop time of 8.21e-07 on 1 procs for 0 steps with 72 atoms 121.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158864 ave 158864 max 158864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158864 Ave neighs/atom = 2206.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046958919893279091329 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046958919893279091329 15.058414008481719293 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046958919893279091329 15.058414008481719293 y final 0.03613761984192597615 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046958919893279091329 15.058414008481719293 y final 0.03613761984192597615 8.6717548515330520331 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046958919893279091329 15.058414008481719293 y final 0.03613761984192597615 8.6717548515330520331 z final 0.021993398125075530603 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046958919893279091329 15.058414008481719293 y final 0.03613761984192597615 8.6717548515330520331 z final 0.021993398125075530603 5.6482014909909459277 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046958919893279091329 15.058414008481719293 y final 0.03613761984192597615 8.6717548515330520331 z final 0.021993398125075530603 5.6482014909909459277 xy final 1.1885731713274356329e-13 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046958919893279091329 15.058414008481719293 y final 0.03613761984192597615 8.6717548515330520331 z final 0.021993398125075530603 5.6482014909909459277 xy final 1.1885731713274356329e-13 xz final 0.025588823787861560838 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046958919893279091329 15.058414008481719293 y final 0.03613761984192597615 8.6717548515330520331 z final 0.021993398125075530603 5.6482014909909459277 xy final 1.1885731713274356329e-13 xz final 0.025588823787861560838 yz final -5.6718098831985708246e-14 remap Changing box ... triclinic box = (0.04695892 0.036128615 0.021987918) to (15.058414 8.6695939 5.646794) with tilt (1.188277e-13 0.025582447 -5.6703965e-14) triclinic box = (0.04695892 0.03613762 0.021987918) to (15.058414 8.6717549 5.646794) with tilt (1.188277e-13 0.025582447 -5.6703965e-14) triclinic box = (0.04695892 0.03613762 0.021993398) to (15.058414 8.6717549 5.6482015) with tilt (1.188277e-13 0.025582447 -5.6703965e-14) triclinic box = (0.04695892 0.03613762 0.021993398) to (15.058414 8.6717549 5.6482015) with tilt (1.1885732e-13 0.025582447 -5.6703965e-14) triclinic box = (0.04695892 0.03613762 0.021993398) to (15.058414 8.6717549 5.6482015) with tilt (1.1885732e-13 0.025588824 -5.6703965e-14) triclinic box = (0.04695892 0.03613762 0.021993398) to (15.058414 8.6717549 5.6482015) with tilt (1.1885732e-13 0.025588824 -5.6718099e-14) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272922 estimated absolute RMS force accuracy = 1.6488997e-05 estimated relative force accuracy = 1.1450975e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.02709233 -13.51613 -14729.862 -13750.933 -16893.555 -0.0023037498 -2806.2093 -0.00042999286 -13.51613 -14729.862 -13750.933 -16893.555 -0.0023037498 -2806.2093 -0.00042999286 Loop time of 8.62e-07 on 1 procs for 0 steps with 72 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.62e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158776 ave 158776 max 158776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158776 Ave neighs/atom = 2205.2222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04697062159272920312 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04697062159272920312 15.062166416657269963 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04697062159272920312 15.062166416657269963 y final 0.036146624980187114229 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04697062159272920312 15.062166416657269963 y final 0.036146624980187114229 8.6739157672697917434 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04697062159272920312 15.062166416657269963 y final 0.036146624980187114229 8.6739157672697917434 z final 0.021998878662859003286 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04697062159272920312 15.062166416657269963 y final 0.036146624980187114229 8.6739157672697917434 z final 0.021998878662859003286 5.6496089670664488835 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04697062159272920312 15.062166416657269963 y final 0.036146624980187114229 8.6739157672697917434 z final 0.021998878662859003286 5.6496089670664488835 xy final 1.1888693520329747166e-13 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04697062159272920312 15.062166416657269963 y final 0.036146624980187114229 8.6739157672697917434 z final 0.021998878662859003286 5.6496089670664488835 xy final 1.1888693520329747166e-13 xz final 0.025595200270240793528 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04697062159272920312 15.062166416657269963 y final 0.036146624980187114229 8.6739157672697917434 z final 0.021998878662859003286 5.6496089670664488835 xy final 1.1888693520329747166e-13 xz final 0.025595200270240793528 yz final -5.6732232422524456304e-14 remap Changing box ... triclinic box = (0.046970622 0.03613762 0.021993398) to (15.062166 8.6717549 5.6482015) with tilt (1.1885732e-13 0.025588824 -5.6718099e-14) triclinic box = (0.046970622 0.036146625 0.021993398) to (15.062166 8.6739158 5.6482015) with tilt (1.1885732e-13 0.025588824 -5.6718099e-14) triclinic box = (0.046970622 0.036146625 0.021998879) to (15.062166 8.6739158 5.649609) with tilt (1.1885732e-13 0.025588824 -5.6718099e-14) triclinic box = (0.046970622 0.036146625 0.021998879) to (15.062166 8.6739158 5.649609) with tilt (1.1888694e-13 0.025588824 -5.6718099e-14) triclinic box = (0.046970622 0.036146625 0.021998879) to (15.062166 8.6739158 5.649609) with tilt (1.1888694e-13 0.0255952 -5.6718099e-14) triclinic box = (0.046970622 0.036146625 0.021998879) to (15.062166 8.6739158 5.649609) with tilt (1.1888694e-13 0.0255952 -5.6732232e-14) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272666 estimated absolute RMS force accuracy = 1.6487759e-05 estimated relative force accuracy = 1.1450115e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.029059429 -13.516052 -15618.021 -14687.095 -17881.252 -0.0048000437 -2806.5108 0.010616532 -13.516052 -15618.021 -14687.095 -17881.252 -0.0048000437 -2806.5108 0.010616532 Loop time of 7.42e-07 on 1 procs for 0 steps with 72 atoms 269.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158712 ave 158712 max 158712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158712 Ave neighs/atom = 2204.3333 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 0.046982323292179301033 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046982323292179301033 15.065918824832818856 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046982323292179301033 15.065918824832818856 y final 0.03615563011844823843 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046982323292179301033 15.065918824832818856 y final 0.03615563011844823843 8.6760766830065279009 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046982323292179301033 15.065918824832818856 y final 0.03615563011844823843 8.6760766830065279009 z final 0.022004359200642472499 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046982323292179301033 15.065918824832818856 y final 0.03615563011844823843 8.6760766830065279009 z final 0.022004359200642472499 5.651016443141950063 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046982323292179301033 15.065918824832818856 y final 0.03615563011844823843 8.6760766830065279009 z final 0.022004359200642472499 5.651016443141950063 xy final 1.1891655327385132955e-13 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046982323292179301033 15.065918824832818856 y final 0.03615563011844823843 8.6760766830065279009 z final 0.022004359200642472499 5.651016443141950063 xy final 1.1891655327385132955e-13 xz final 0.025601576752620022748 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046982323292179301033 15.065918824832818856 y final 0.03615563011844823843 8.6760766830065279009 z final 0.022004359200642472499 5.651016443141950063 xy final 1.1891655327385132955e-13 xz final 0.025601576752620022748 yz final -5.674636601306319174e-14 remap Changing box ... triclinic box = (0.046982323 0.036146625 0.021998879) to (15.065919 8.6739158 5.649609) with tilt (1.1888694e-13 0.0255952 -5.6732232e-14) triclinic box = (0.046982323 0.03615563 0.021998879) to (15.065919 8.6760767 5.649609) with tilt (1.1888694e-13 0.0255952 -5.6732232e-14) triclinic box = (0.046982323 0.03615563 0.022004359) to (15.065919 8.6760767 5.6510164) with tilt (1.1888694e-13 0.0255952 -5.6732232e-14) triclinic box = (0.046982323 0.03615563 0.022004359) to (15.065919 8.6760767 5.6510164) with tilt (1.1891655e-13 0.0255952 -5.6732232e-14) triclinic box = (0.046982323 0.03615563 0.022004359) to (15.065919 8.6760767 5.6510164) with tilt (1.1891655e-13 0.025601577 -5.6732232e-14) triclinic box = (0.046982323 0.03615563 0.022004359) to (15.065919 8.6760767 5.6510164) with tilt (1.1891655e-13 0.025601577 -5.6746366e-14) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272411 estimated absolute RMS force accuracy = 1.6486525e-05 estimated relative force accuracy = 1.1449258e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.031034056 -13.515973 -16502.555 -15620.877 -18866.249 -0.0053776739 -2806.4815 0.0070172471 -13.515973 -16502.555 -15620.877 -18866.249 -0.0053776739 -2806.4815 0.0070172471 Loop time of 6.22e-07 on 1 procs for 0 steps with 72 atoms 160.8% 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 | | 6.22e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158644 ave 158644 max 158644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158644 Ave neighs/atom = 2203.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046994024991629412824 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046994024991629412824 15.069671233008369526 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046994024991629412824 15.069671233008369526 y final 0.03616463525670937651 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046994024991629412824 15.069671233008369526 y final 0.03616463525670937651 8.6782375987432676112 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046994024991629412824 15.069671233008369526 y final 0.03616463525670937651 8.6782375987432676112 z final 0.022009839738425948652 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046994024991629412824 15.069671233008369526 y final 0.03616463525670937651 8.6782375987432676112 z final 0.022009839738425948652 5.6524239192174530189 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046994024991629412824 15.069671233008369526 y final 0.03616463525670937651 8.6782375987432676112 z final 0.022009839738425948652 5.6524239192174530189 xy final 1.1894617134440523793e-13 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046994024991629412824 15.069671233008369526 y final 0.03616463525670937651 8.6782375987432676112 z final 0.022009839738425948652 5.6524239192174530189 xy final 1.1894617134440523793e-13 xz final 0.025607953234999258907 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046994024991629412824 15.069671233008369526 y final 0.03616463525670937651 8.6782375987432676112 z final 0.022009839738425948652 5.6524239192174530189 xy final 1.1894617134440523793e-13 xz final 0.025607953234999258907 yz final -5.6760499603601946109e-14 remap Changing box ... triclinic box = (0.046994025 0.03615563 0.022004359) to (15.069671 8.6760767 5.6510164) with tilt (1.1891655e-13 0.025601577 -5.6746366e-14) triclinic box = (0.046994025 0.036164635 0.022004359) to (15.069671 8.6782376 5.6510164) with tilt (1.1891655e-13 0.025601577 -5.6746366e-14) triclinic box = (0.046994025 0.036164635 0.02200984) to (15.069671 8.6782376 5.6524239) with tilt (1.1891655e-13 0.025601577 -5.6746366e-14) triclinic box = (0.046994025 0.036164635 0.02200984) to (15.069671 8.6782376 5.6524239) with tilt (1.1894617e-13 0.025601577 -5.6746366e-14) triclinic box = (0.046994025 0.036164635 0.02200984) to (15.069671 8.6782376 5.6524239) with tilt (1.1894617e-13 0.025607953 -5.6746366e-14) triclinic box = (0.046994025 0.036164635 0.02200984) to (15.069671 8.6782376 5.6524239) with tilt (1.1894617e-13 0.025607953 -5.67605e-14) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272155 estimated absolute RMS force accuracy = 1.6485296e-05 estimated relative force accuracy = 1.1448404e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.032996538 -13.515893 -17386.634 -16551.854 -19847.534 -0.011363558 -2806.9994 -0.0001347887 -13.515893 -17386.634 -16551.854 -19847.534 -0.011363558 -2806.9994 -0.0001347887 Loop time of 8.11e-07 on 1 procs for 0 steps with 72 atoms 246.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158480 ave 158480 max 158480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158480 Ave neighs/atom = 2201.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047005726691079524615 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047005726691079524615 15.073423641183920196 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047005726691079524615 15.073423641183920196 y final 0.036173640394970514589 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047005726691079524615 15.073423641183920196 y final 0.036173640394970514589 8.6803985144800073215 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047005726691079524615 15.073423641183920196 y final 0.036173640394970514589 8.6803985144800073215 z final 0.022015320276209421335 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047005726691079524615 15.073423641183920196 y final 0.036173640394970514589 8.6803985144800073215 z final 0.022015320276209421335 5.6538313952929559747 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047005726691079524615 15.073423641183920196 y final 0.036173640394970514589 8.6803985144800073215 z final 0.022015320276209421335 5.6538313952929559747 xy final 1.1897578941495912106e-13 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047005726691079524615 15.073423641183920196 y final 0.036173640394970514589 8.6803985144800073215 z final 0.022015320276209421335 5.6538313952929559747 xy final 1.1897578941495912106e-13 xz final 0.025614329717378495066 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047005726691079524615 15.073423641183920196 y final 0.036173640394970514589 8.6803985144800073215 z final 0.022015320276209421335 5.6538313952929559747 xy final 1.1897578941495912106e-13 xz final 0.025614329717378495066 yz final -5.6774633194140694168e-14 remap Changing box ... triclinic box = (0.047005727 0.036164635 0.02200984) to (15.073424 8.6782376 5.6524239) with tilt (1.1894617e-13 0.025607953 -5.67605e-14) triclinic box = (0.047005727 0.03617364 0.02200984) to (15.073424 8.6803985 5.6524239) with tilt (1.1894617e-13 0.025607953 -5.67605e-14) triclinic box = (0.047005727 0.03617364 0.02201532) to (15.073424 8.6803985 5.6538314) with tilt (1.1894617e-13 0.025607953 -5.67605e-14) triclinic box = (0.047005727 0.03617364 0.02201532) to (15.073424 8.6803985 5.6538314) with tilt (1.1897579e-13 0.025607953 -5.67605e-14) triclinic box = (0.047005727 0.03617364 0.02201532) to (15.073424 8.6803985 5.6538314) with tilt (1.1897579e-13 0.02561433 -5.67605e-14) triclinic box = (0.047005727 0.03617364 0.02201532) to (15.073424 8.6803985 5.6538314) with tilt (1.1897579e-13 0.02561433 -5.6774633e-14) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.182719 estimated absolute RMS force accuracy = 1.648407e-05 estimated relative force accuracy = 1.1447553e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.03495178 -13.515804 -18265.832 -17479.022 -20827.214 -0.00134941 -2806.6453 0.0090049341 -13.515804 -18265.832 -17479.022 -20827.214 -0.00134941 -2806.6453 0.0090049341 Loop time of 9.61e-07 on 1 procs for 0 steps with 72 atoms 208.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.61e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158328 ave 158328 max 158328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158328 Ave neighs/atom = 2199 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 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 0.047017428390529622528 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047017428390529622528 15.07717604935946909 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047017428390529622528 15.07717604935946909 y final 0.03618264553323163879 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047017428390529622528 15.07717604935946909 y final 0.03618264553323163879 8.6825594302167452554 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047017428390529622528 15.07717604935946909 y final 0.03618264553323163879 8.6825594302167452554 z final 0.022020800813992890549 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047017428390529622528 15.07717604935946909 y final 0.03618264553323163879 8.6825594302167452554 z final 0.022020800813992890549 5.6552388713684571542 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047017428390529622528 15.07717604935946909 y final 0.03618264553323163879 8.6825594302167452554 z final 0.022020800813992890549 5.6552388713684571542 xy final 1.1900540748551300419e-13 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047017428390529622528 15.07717604935946909 y final 0.03618264553323163879 8.6825594302167452554 z final 0.022020800813992890549 5.6552388713684571542 xy final 1.1900540748551300419e-13 xz final 0.025620706199757724286 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047017428390529622528 15.07717604935946909 y final 0.03618264553323163879 8.6825594302167452554 z final 0.022020800813992890549 5.6552388713684571542 xy final 1.1900540748551300419e-13 xz final 0.025620706199757724286 yz final -5.6788766784679429604e-14 remap Changing box ... triclinic box = (0.047017428 0.03617364 0.02201532) to (15.077176 8.6803985 5.6538314) with tilt (1.1897579e-13 0.02561433 -5.6774633e-14) triclinic box = (0.047017428 0.036182646 0.02201532) to (15.077176 8.6825594 5.6538314) with tilt (1.1897579e-13 0.02561433 -5.6774633e-14) triclinic box = (0.047017428 0.036182646 0.022020801) to (15.077176 8.6825594 5.6552389) with tilt (1.1897579e-13 0.02561433 -5.6774633e-14) triclinic box = (0.047017428 0.036182646 0.022020801) to (15.077176 8.6825594 5.6552389) with tilt (1.1900541e-13 0.02561433 -5.6774633e-14) triclinic box = (0.047017428 0.036182646 0.022020801) to (15.077176 8.6825594 5.6552389) with tilt (1.1900541e-13 0.025620706 -5.6774633e-14) triclinic box = (0.047017428 0.036182646 0.022020801) to (15.077176 8.6825594 5.6552389) with tilt (1.1900541e-13 0.025620706 -5.6788767e-14) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18271644 estimated absolute RMS force accuracy = 1.648285e-05 estimated relative force accuracy = 1.1446706e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.036906301 -13.515713 -19143.926 -18405.705 -21802.102 -0.0021316277 -2807.0942 -0.0049816656 -13.515713 -19143.926 -18405.705 -21802.102 -0.0021316277 -2807.0942 -0.0049816656 Loop time of 1.753e-06 on 1 procs for 0 steps with 72 atoms 399.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.753e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158224 ave 158224 max 158224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158224 Ave neighs/atom = 2197.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047029130089979734319 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047029130089979734319 15.08092845753501976 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047029130089979734319 15.08092845753501976 y final 0.03619165067149277687 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047029130089979734319 15.08092845753501976 y final 0.03619165067149277687 8.6847203459534849657 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047029130089979734319 15.08092845753501976 y final 0.03619165067149277687 8.6847203459534849657 z final 0.022026281351776366702 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047029130089979734319 15.08092845753501976 y final 0.03619165067149277687 8.6847203459534849657 z final 0.022026281351776366702 5.65664634744396011 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047029130089979734319 15.08092845753501976 y final 0.03619165067149277687 8.6847203459534849657 z final 0.022026281351776366702 5.65664634744396011 xy final 1.1903502555606688733e-13 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047029130089979734319 15.08092845753501976 y final 0.03619165067149277687 8.6847203459534849657 z final 0.022026281351776366702 5.65664634744396011 xy final 1.1903502555606688733e-13 xz final 0.025627082682136956976 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047029130089979734319 15.08092845753501976 y final 0.03619165067149277687 8.6847203459534849657 z final 0.022026281351776366702 5.65664634744396011 xy final 1.1903502555606688733e-13 xz final 0.025627082682136956976 yz final -5.6802900375218183973e-14 remap Changing box ... triclinic box = (0.04702913 0.036182646 0.022020801) to (15.080928 8.6825594 5.6552389) with tilt (1.1900541e-13 0.025620706 -5.6788767e-14) triclinic box = (0.04702913 0.036191651 0.022020801) to (15.080928 8.6847203 5.6552389) with tilt (1.1900541e-13 0.025620706 -5.6788767e-14) triclinic box = (0.04702913 0.036191651 0.022026281) to (15.080928 8.6847203 5.6566463) with tilt (1.1900541e-13 0.025620706 -5.6788767e-14) triclinic box = (0.04702913 0.036191651 0.022026281) to (15.080928 8.6847203 5.6566463) with tilt (1.1903503e-13 0.025620706 -5.6788767e-14) triclinic box = (0.04702913 0.036191651 0.022026281) to (15.080928 8.6847203 5.6566463) with tilt (1.1903503e-13 0.025627083 -5.6788767e-14) triclinic box = (0.04702913 0.036191651 0.022026281) to (15.080928 8.6847203 5.6566463) with tilt (1.1903503e-13 0.025627083 -5.68029e-14) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18271389 estimated absolute RMS force accuracy = 1.6481633e-05 estimated relative force accuracy = 1.1445861e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.038859148 -13.515615 -20019.07 -19327.592 -22774.652 -0.0012221928 -2806.8941 -0.00040042219 -13.515615 -20019.07 -19327.592 -22774.652 -0.0012221928 -2806.8941 -0.00040042219 Loop time of 7.61e-07 on 1 procs for 0 steps with 72 atoms 262.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158080 ave 158080 max 158080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158080 Ave neighs/atom = 2195.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047040831789429832233 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047040831789429832233 15.084680865710566877 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047040831789429832233 15.084680865710566877 y final 0.036200655809753901071 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047040831789429832233 15.084680865710566877 y final 0.036200655809753901071 8.6868812616902228996 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047040831789429832233 15.084680865710566877 y final 0.036200655809753901071 8.6868812616902228996 z final 0.022031761889559835915 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047040831789429832233 15.084680865710566877 y final 0.036200655809753901071 8.6868812616902228996 z final 0.022031761889559835915 5.6580538235194621777 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047040831789429832233 15.084680865710566877 y final 0.036200655809753901071 8.6868812616902228996 z final 0.022031761889559835915 5.6580538235194621777 xy final 1.1906464362662077046e-13 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047040831789429832233 15.084680865710566877 y final 0.036200655809753901071 8.6868812616902228996 z final 0.022031761889559835915 5.6580538235194621777 xy final 1.1906464362662077046e-13 xz final 0.025633459164516186196 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047040831789429832233 15.084680865710566877 y final 0.036200655809753901071 8.6868812616902228996 z final 0.022031761889559835915 5.6580538235194621777 xy final 1.1906464362662077046e-13 xz final 0.025633459164516186196 yz final -5.6817033965756919409e-14 remap Changing box ... triclinic box = (0.047040832 0.036191651 0.022026281) to (15.084681 8.6847203 5.6566463) with tilt (1.1903503e-13 0.025627083 -5.68029e-14) triclinic box = (0.047040832 0.036200656 0.022026281) to (15.084681 8.6868813 5.6566463) with tilt (1.1903503e-13 0.025627083 -5.68029e-14) triclinic box = (0.047040832 0.036200656 0.022031762) to (15.084681 8.6868813 5.6580538) with tilt (1.1903503e-13 0.025627083 -5.68029e-14) triclinic box = (0.047040832 0.036200656 0.022031762) to (15.084681 8.6868813 5.6580538) with tilt (1.1906464e-13 0.025627083 -5.68029e-14) triclinic box = (0.047040832 0.036200656 0.022031762) to (15.084681 8.6868813 5.6580538) with tilt (1.1906464e-13 0.025633459 -5.68029e-14) triclinic box = (0.047040832 0.036200656 0.022031762) to (15.084681 8.6868813 5.6580538) with tilt (1.1906464e-13 0.025633459 -5.6817034e-14) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18271133 estimated absolute RMS force accuracy = 1.6480422e-05 estimated relative force accuracy = 1.1445019e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.040802635 -13.515522 -20892.819 -20247.934 -23744.501 0.0060792632 -2807.5219 -0.0099881648 -13.515522 -20892.819 -20247.934 -23744.501 0.0060792632 -2807.5219 -0.0099881648 Loop time of 7.92e-07 on 1 procs for 0 steps with 72 atoms 252.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157916 ave 157916 max 157916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157916 Ave neighs/atom = 2193.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 280.15506912709361131 found at scale 0.99924999999999997158 at step number -3 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0.046771692702077379 $(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 0.046771692702077379 14.998375477672921008 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 0.046771692702077379 14.998375477672921008 y final 0.035993537629747850148 $(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 0.046771692702077379 14.998375477672921008 y final 0.035993537629747850148 8.6371801997452291033 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 0.046771692702077379 14.998375477672921008 y final 0.035993537629747850148 8.6371801997452291033 z final 0.021905709520539967672 $(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 0.046771692702077379 14.998375477672921008 y final 0.035993537629747850148 8.6371801997452291033 z final 0.021905709520539967672 5.6256818737829084043 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 0.046771692702077379 14.998375477672921008 y final 0.035993537629747850148 8.6371801997452291033 z final 0.021905709520539967672 5.6256818737829084043 xy final 1.1838342800388140792e-13 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0.046771692702077379 14.998375477672921008 y final 0.035993537629747850148 8.6371801997452291033 z final 0.021905709520539967672 5.6256818737829084043 xy final 1.1838342800388140792e-13 xz final 0.025486800069793834334 yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0.046771692702077379 14.998375477672921008 y final 0.035993537629747850148 8.6371801997452291033 z final 0.021905709520539967672 5.6256818737829084043 xy final 1.1838342800388140792e-13 xz final 0.025486800069793834334 yz final -5.6491961383365777182e-14 remap Changing box ... triclinic box = (0.046771693 0.036200656 0.022031762) to (14.998375 8.6868813 5.6580538) with tilt (1.1906464e-13 0.025633459 -5.6817034e-14) triclinic box = (0.046771693 0.035993538 0.022031762) to (14.998375 8.6371802 5.6580538) with tilt (1.1906464e-13 0.025633459 -5.6817034e-14) triclinic box = (0.046771693 0.035993538 0.02190571) to (14.998375 8.6371802 5.6256819) with tilt (1.1906464e-13 0.025633459 -5.6817034e-14) triclinic box = (0.046771693 0.035993538 0.02190571) to (14.998375 8.6371802 5.6256819) with tilt (1.1838343e-13 0.025633459 -5.6817034e-14) triclinic box = (0.046771693 0.035993538 0.02190571) to (14.998375 8.6371802 5.6256819) with tilt (1.1838343e-13 0.0254868 -5.6817034e-14) triclinic box = (0.046771693 0.035993538 0.02190571) to (14.998375 8.6371802 5.6256819) with tilt (1.1838343e-13 0.0254868 -5.6491961e-14) # Set boundary conditions to be stress-free in the x,y,z directions fix 1 all box/relax tri 0.0 fix 2 all setforce 0.0 0.0 0.0 min_style cg #min_modify line backtrack minimize 1.0e-10 $(1.0e-10*v__u_force) 100000 200000 minimize 1.0e-10 1.0000000000000000364e-10 100000 200000 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18277021 estimated absolute RMS force accuracy = 1.650936e-05 estimated relative force accuracy = 1.1465116e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 15.36 | 15.36 | 15.36 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0 -13.516695 -127.79538 1632.1692 -663.90857 -0.0013717714 -2805.3458 0.0020482661 -13.516695 -127.79538 1632.1692 -663.90857 -0.0013717714 -2805.3458 0.0020482661 147 0 -13.516714 -148.83994 1428.4098 -618.03583 -0.0006539872 -1957.5888 0.0057225437 -13.516714 -148.83994 1428.4098 -618.03583 -0.0006539872 -1957.5888 0.0057225437 Loop time of 0.104617 on 1 procs for 6 steps with 72 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5166953607627 -13.5167136647266 -13.5167136647266 Force two-norm initial, final = 3.4592497 2.4525343 Force max component initial, final = 3.3667431 2.3495514 Final line search alpha, max atom move = 8.3127569e-08 1.953125e-07 Iterations, force evaluations = 6 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097377 | 0.097377 | 0.097377 | 0.0 | 93.08 Bond | 1.6821e-05 | 1.6821e-05 | 1.6821e-05 | 0.0 | 0.02 Kspace | 0.00069933 | 0.00069933 | 0.00069933 | 0.0 | 0.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025053 | 0.0025053 | 0.0025053 | 0.0 | 2.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4867e-05 | 1.4867e-05 | 1.4867e-05 | 0.0 | 0.01 Other | | 0.004004 | | | 3.83 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159912 ave 159912 max 159912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159912 Ave neighs/atom = 2221 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) = 0.18277004 estimated absolute RMS force accuracy = 1.6509334e-05 estimated relative force accuracy = 1.1465098e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 147 0.010924462 -13.516714 -148.83994 1428.4096 -618.03583 -0.00065397002 -1957.5888 0.0057225362 -13.516714 -148.83994 1428.4096 -618.03583 -0.00065397002 -1957.5888 0.0057225362 185 0.0014067582 -13.516712 -297.87735 1418.8367 -782.41623 0.0044990524 -2081.8195 0.0081299109 -13.516712 -297.87735 1418.8367 -782.41623 0.0044990524 -2081.8195 0.0081299109 Loop time of 0.22121 on 1 procs for 38 steps with 72 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.516713664757 -13.5167118434149 -13.5167118070151 Force two-norm initial, final = 0.066304479 0.0093488475 Force max component initial, final = 0.010924462 0.0014067582 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 38 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21365 | 0.21365 | 0.21365 | 0.0 | 96.58 Bond | 3.2309e-05 | 3.2309e-05 | 3.2309e-05 | 0.0 | 0.01 Kspace | 0.0013582 | 0.0013582 | 0.0013582 | 0.0 | 0.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056494 | 0.0056494 | 0.0056494 | 0.0 | 2.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005195 | | | 0.23 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159920 ave 159920 max 159920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159920 Ave neighs/atom = 2221.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 3 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string 0.046837825541223419845 variable xhi_orig string $(xhi) variable xhi_orig string 14.998309344833776535 variable ylo_orig string $(ylo) variable ylo_orig string 0.035560259960113006772 variable yhi_orig string $(yhi) variable yhi_orig string 8.6376134774148631834 variable zlo_orig string $(zlo) variable zlo_orig string 0.022023313893862996732 variable zhi_orig string $(zhi) variable zhi_orig string 5.6255642694095850942 variable xy_orig string $(xy) variable xy_orig string -1.1628054224479438162e-08 variable xz_orig string $(xz) variable xz_orig string 0.019132368461181228914 variable yz_orig string $(yz) variable yz_orig string 1.7741138487117714287e-09 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 0.04660363641351730063 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04660363641351730063 14.923317798109607679 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04660363641351730063 14.923317798109607679 y final 0.035382458660312442189 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04660363641351730063 14.923317798109607679 y final 0.035382458660312442189 8.5944254100277888142 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04660363641351730063 14.923317798109607679 y final 0.035382458660312442189 8.5944254100277888142 z final 0.021913197324393680898 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04660363641351730063 14.923317798109607679 y final 0.035382458660312442189 8.5944254100277888142 z final 0.021913197324393680898 5.597436448062537373 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04660363641351730063 14.923317798109607679 y final 0.035382458660312442189 8.5944254100277888142 z final 0.021913197324393680898 5.597436448062537373 xy final -1.1569913953357041616e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04660363641351730063 14.923317798109607679 y final 0.035382458660312442189 8.5944254100277888142 z final 0.021913197324393680898 5.597436448062537373 xy final -1.1569913953357041616e-08 xz final 0.019036706618875322977 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04660363641351730063 14.923317798109607679 y final 0.035382458660312442189 8.5944254100277888142 z final 0.021913197324393680898 5.597436448062537373 xy final -1.1569913953357041616e-08 xz final 0.019036706618875322977 yz final 1.7652432794682125405e-09 remap Changing box ... triclinic box = (0.046603636 0.03556026 0.022023314) to (14.923318 8.6376135 5.6255643) with tilt (-1.1628054e-08 0.019132368 1.7741138e-09) triclinic box = (0.046603636 0.035382459 0.022023314) to (14.923318 8.5944254 5.6255643) with tilt (-1.1628054e-08 0.019132368 1.7741138e-09) triclinic box = (0.046603636 0.035382459 0.021913197) to (14.923318 8.5944254 5.5974364) with tilt (-1.1628054e-08 0.019132368 1.7741138e-09) triclinic box = (0.046603636 0.035382459 0.021913197) to (14.923318 8.5944254 5.5974364) with tilt (-1.1569914e-08 0.019132368 1.7741138e-09) triclinic box = (0.046603636 0.035382459 0.021913197) to (14.923318 8.5944254 5.5974364) with tilt (-1.1569914e-08 0.019036707 1.7741138e-09) triclinic box = (0.046603636 0.035382459 0.021913197) to (14.923318 8.5944254 5.5974364) with tilt (-1.1569914e-08 0.019036707 1.7652433e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18282145 estimated absolute RMS force accuracy = 1.6536076e-05 estimated relative force accuracy = 1.1483669e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.041869156 -13.515772 18965.369 21720.05 20633.034 0.0025860623 -2080.2392 0.0012552991 -13.515772 18965.369 21720.05 20633.034 0.0025860623 -2080.2392 0.0012552991 Loop time of 8.11e-07 on 1 procs for 0 steps with 72 atoms 246.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162136 ave 162136 max 162136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162136 Ave neighs/atom = 2251.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 20439.484254533272178 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 0.046615345869902603815 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046615345869902603815 14.927067375445815856 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046615345869902603815 14.927067375445815856 y final 0.035391348725302466949 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046615345869902603815 14.927067375445815856 y final 0.035391348725302466949 8.5965848133971416445 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046615345869902603815 14.927067375445815856 y final 0.035391348725302466949 8.5965848133971416445 z final 0.02191870315286714721 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046615345869902603815 14.927067375445815856 y final 0.035391348725302466949 8.5965848133971416445 z final 0.02191870315286714721 5.5988428391298894482 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046615345869902603815 14.927067375445815856 y final 0.035391348725302466949 8.5965848133971416445 z final 0.02191870315286714721 5.5988428391298894482 xy final -1.1572820966913160616e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046615345869902603815 14.927067375445815856 y final 0.035391348725302466949 8.5965848133971416445 z final 0.02191870315286714721 5.5988428391298894482 xy final -1.1572820966913160616e-08 xz final 0.019041489710990618794 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046615345869902603815 14.927067375445815856 y final 0.035391348725302466949 8.5965848133971416445 z final 0.02191870315286714721 5.5988428391298894482 xy final -1.1572820966913160616e-08 xz final 0.019041489710990618794 yz final 1.7656868079303903712e-09 remap Changing box ... triclinic box = (0.046615346 0.035382459 0.021913197) to (14.927067 8.5944254 5.5974364) with tilt (-1.1569914e-08 0.019036707 1.7652433e-09) triclinic box = (0.046615346 0.035391349 0.021913197) to (14.927067 8.5965848 5.5974364) with tilt (-1.1569914e-08 0.019036707 1.7652433e-09) triclinic box = (0.046615346 0.035391349 0.021918703) to (14.927067 8.5965848 5.5988428) with tilt (-1.1569914e-08 0.019036707 1.7652433e-09) triclinic box = (0.046615346 0.035391349 0.021918703) to (14.927067 8.5965848 5.5988428) with tilt (-1.1572821e-08 0.019036707 1.7652433e-09) triclinic box = (0.046615346 0.035391349 0.021918703) to (14.927067 8.5965848 5.5988428) with tilt (-1.1572821e-08 0.01904149 1.7652433e-09) triclinic box = (0.046615346 0.035391349 0.021918703) to (14.927067 8.5965848 5.5988428) with tilt (-1.1572821e-08 0.01904149 1.7656868e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281888 estimated absolute RMS force accuracy = 1.6534706e-05 estimated relative force accuracy = 1.1482718e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.039746929 -13.515862 17974.185 20675.426 19530.771 0.0050491917 -2080.5399 -0.0030286114 -13.515862 17974.185 20675.426 19530.771 0.0050491917 -2080.5399 -0.0030286114 Loop time of 6.71e-07 on 1 procs for 0 steps with 72 atoms 298.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162060 ave 162060 max 162060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162060 Ave neighs/atom = 2250.8333 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 19393.4608389073328 variable argminscale string $(v_currscale) variable argminscale string 0.99524999999999996803 variable argminstep string $(v_stepnum) variable argminstep string -19 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046627055326287913939 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046627055326287913939 14.930816952782025808 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046627055326287913939 14.930816952782025808 y final 0.035400238790292498647 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046627055326287913939 14.930816952782025808 y final 0.035400238790292498647 8.5987442167664962511 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046627055326287913939 14.930816952782025808 y final 0.035400238790292498647 8.5987442167664962511 z final 0.021924208981340613522 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046627055326287913939 14.930816952782025808 y final 0.035400238790292498647 8.5987442167664962511 z final 0.021924208981340613522 5.6002492301972424116 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046627055326287913939 14.930816952782025808 y final 0.035400238790292498647 8.5987442167664962511 z final 0.021924208981340613522 5.6002492301972424116 xy final -1.1575727980469281271e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046627055326287913939 14.930816952782025808 y final 0.035400238790292498647 8.5987442167664962511 z final 0.021924208981340613522 5.6002492301972424116 xy final -1.1575727980469281271e-08 xz final 0.019046272803105914612 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046627055326287913939 14.930816952782025808 y final 0.035400238790292498647 8.5987442167664962511 z final 0.021924208981340613522 5.6002492301972424116 xy final -1.1575727980469281271e-08 xz final 0.019046272803105914612 yz final 1.7661303363925686154e-09 remap Changing box ... triclinic box = (0.046627055 0.035391349 0.021918703) to (14.930817 8.5965848 5.5988428) with tilt (-1.1572821e-08 0.01904149 1.7656868e-09) triclinic box = (0.046627055 0.035400239 0.021918703) to (14.930817 8.5987442 5.5988428) with tilt (-1.1572821e-08 0.01904149 1.7656868e-09) triclinic box = (0.046627055 0.035400239 0.021924209) to (14.930817 8.5987442 5.6002492) with tilt (-1.1572821e-08 0.01904149 1.7656868e-09) triclinic box = (0.046627055 0.035400239 0.021924209) to (14.930817 8.5987442 5.6002492) with tilt (-1.1575728e-08 0.01904149 1.7656868e-09) triclinic box = (0.046627055 0.035400239 0.021924209) to (14.930817 8.5987442 5.6002492) with tilt (-1.1575728e-08 0.019046273 1.7656868e-09) triclinic box = (0.046627055 0.035400239 0.021924209) to (14.930817 8.5987442 5.6002492) with tilt (-1.1575728e-08 0.019046273 1.7661303e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1828163 estimated absolute RMS force accuracy = 1.6533341e-05 estimated relative force accuracy = 1.148177e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.037640905 -13.515944 16985.658 19633.898 18432.129 -0.0036015931 -2080.7564 -0.0061746754 -13.515944 16985.658 19633.898 18432.129 -0.0036015931 -2080.7564 -0.0061746754 Loop time of 8.52e-07 on 1 procs for 0 steps with 72 atoms 117.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161956 ave 161956 max 161956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161956 Ave neighs/atom = 2249.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 18350.561762576398905 variable argminscale string $(v_currscale) variable argminscale string 0.99550000000000005151 variable argminstep string $(v_stepnum) variable argminstep string -18 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046638764782673224063 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046638764782673224063 14.934566530118233985 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046638764782673224063 14.934566530118233985 y final 0.035409128855282530346 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046638764782673224063 14.934566530118233985 y final 0.035409128855282530346 8.6009036201358508578 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046638764782673224063 14.934566530118233985 y final 0.035409128855282530346 8.6009036201358508578 z final 0.021929714809814079834 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046638764782673224063 14.934566530118233985 y final 0.035409128855282530346 8.6009036201358508578 z final 0.021929714809814079834 5.6016556212645944868 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046638764782673224063 14.934566530118233985 y final 0.035409128855282530346 8.6009036201358508578 z final 0.021929714809814079834 5.6016556212645944868 xy final -1.1578634994025400271e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046638764782673224063 14.934566530118233985 y final 0.035409128855282530346 8.6009036201358508578 z final 0.021929714809814079834 5.6016556212645944868 xy final -1.1578634994025400271e-08 xz final 0.019051055895221210429 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046638764782673224063 14.934566530118233985 y final 0.035409128855282530346 8.6009036201358508578 z final 0.021929714809814079834 5.6016556212645944868 xy final -1.1578634994025400271e-08 xz final 0.019051055895221210429 yz final 1.7665738648547464461e-09 remap Changing box ... triclinic box = (0.046638765 0.035400239 0.021924209) to (14.934567 8.5987442 5.6002492) with tilt (-1.1575728e-08 0.019046273 1.7661303e-09) triclinic box = (0.046638765 0.035409129 0.021924209) to (14.934567 8.6009036 5.6002492) with tilt (-1.1575728e-08 0.019046273 1.7661303e-09) triclinic box = (0.046638765 0.035409129 0.021929715) to (14.934567 8.6009036 5.6016556) with tilt (-1.1575728e-08 0.019046273 1.7661303e-09) triclinic box = (0.046638765 0.035409129 0.021929715) to (14.934567 8.6009036 5.6016556) with tilt (-1.1578635e-08 0.019046273 1.7661303e-09) triclinic box = (0.046638765 0.035409129 0.021929715) to (14.934567 8.6009036 5.6016556) with tilt (-1.1578635e-08 0.019051056 1.7661303e-09) triclinic box = (0.046638765 0.035409129 0.021929715) to (14.934567 8.6009036 5.6016556) with tilt (-1.1578635e-08 0.019051056 1.7665739e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281372 estimated absolute RMS force accuracy = 1.6531978e-05 estimated relative force accuracy = 1.1480823e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.035531885 -13.516033 15999.136 18595.379 17336.597 0.0042427446 -2080.4743 -0.012054433 -13.516033 15999.136 18595.379 17336.597 0.0042427446 -2080.4743 -0.012054433 Loop time of 8.82e-07 on 1 procs for 0 steps with 72 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161768 ave 161768 max 161768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161768 Ave neighs/atom = 2246.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 17310.370299301604973 variable argminscale string $(v_currscale) variable argminscale string 0.99575000000000002398 variable argminstep string $(v_stepnum) variable argminstep string -17 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046650474239058527248 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046650474239058527248 14.938316107454442161 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046650474239058527248 14.938316107454442161 y final 0.035418018920272555106 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046650474239058527248 14.938316107454442161 y final 0.035418018920272555106 8.603063023505203688 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046650474239058527248 14.938316107454442161 y final 0.035418018920272555106 8.603063023505203688 z final 0.021935220638287546147 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046650474239058527248 14.938316107454442161 y final 0.035418018920272555106 8.603063023505203688 z final 0.021935220638287546147 5.603062012331946562 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046650474239058527248 14.938316107454442161 y final 0.035418018920272555106 8.603063023505203688 z final 0.021935220638287546147 5.603062012331946562 xy final -1.1581542007581520925e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046650474239058527248 14.938316107454442161 y final 0.035418018920272555106 8.603063023505203688 z final 0.021935220638287546147 5.603062012331946562 xy final -1.1581542007581520925e-08 xz final 0.019055838987336502777 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046650474239058527248 14.938316107454442161 y final 0.035418018920272555106 8.603063023505203688 z final 0.021935220638287546147 5.603062012331946562 xy final -1.1581542007581520925e-08 xz final 0.019055838987336502777 yz final 1.7670173933169242768e-09 remap Changing box ... triclinic box = (0.046650474 0.035409129 0.021929715) to (14.938316 8.6009036 5.6016556) with tilt (-1.1578635e-08 0.019051056 1.7665739e-09) triclinic box = (0.046650474 0.035418019 0.021929715) to (14.938316 8.603063 5.6016556) with tilt (-1.1578635e-08 0.019051056 1.7665739e-09) triclinic box = (0.046650474 0.035418019 0.021935221) to (14.938316 8.603063 5.603062) with tilt (-1.1578635e-08 0.019051056 1.7665739e-09) triclinic box = (0.046650474 0.035418019 0.021935221) to (14.938316 8.603063 5.603062) with tilt (-1.1581542e-08 0.019051056 1.7665739e-09) triclinic box = (0.046650474 0.035418019 0.021935221) to (14.938316 8.603063 5.603062) with tilt (-1.1581542e-08 0.019055839 1.7665739e-09) triclinic box = (0.046650474 0.035418019 0.021935221) to (14.938316 8.603063 5.603062) with tilt (-1.1581542e-08 0.019055839 1.7670174e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281115 estimated absolute RMS force accuracy = 1.6530619e-05 estimated relative force accuracy = 1.1479879e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.03342926 -13.516111 15017.24 17561.55 16244.137 -0.0011177424 -2080.8024 -0.0092729484 -13.516111 15017.24 17561.55 16244.137 -0.0011177424 -2080.8024 -0.0092729484 Loop time of 9.82e-07 on 1 procs for 0 steps with 72 atoms 305.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.82e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161592 ave 161592 max 161592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161592 Ave neighs/atom = 2244.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 16274.308991653317207 variable argminscale string $(v_currscale) variable argminscale string 0.99599999999999999645 variable argminstep string $(v_stepnum) variable argminstep string -16 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046662183695443830433 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046662183695443830433 14.942065684790648561 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046662183695443830433 14.942065684790648561 y final 0.035426908985262579865 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046662183695443830433 14.942065684790648561 y final 0.035426908985262579865 8.6052224268745565183 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046662183695443830433 14.942065684790648561 y final 0.035426908985262579865 8.6052224268745565183 z final 0.021940726466761008989 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046662183695443830433 14.942065684790648561 y final 0.035426908985262579865 8.6052224268745565183 z final 0.021940726466761008989 5.6044684033992986372 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046662183695443830433 14.942065684790648561 y final 0.035426908985262579865 8.6052224268745565183 z final 0.021940726466761008989 5.6044684033992986372 xy final -1.1584449021137639926e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046662183695443830433 14.942065684790648561 y final 0.035426908985262579865 8.6052224268745565183 z final 0.021940726466761008989 5.6044684033992986372 xy final -1.1584449021137639926e-08 xz final 0.019060622079451798594 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046662183695443830433 14.942065684790648561 y final 0.035426908985262579865 8.6052224268745565183 z final 0.021940726466761008989 5.6044684033992986372 xy final -1.1584449021137639926e-08 xz final 0.019060622079451798594 yz final 1.7674609217791023142e-09 remap Changing box ... triclinic box = (0.046662184 0.035418019 0.021935221) to (14.942066 8.603063 5.603062) with tilt (-1.1581542e-08 0.019055839 1.7670174e-09) triclinic box = (0.046662184 0.035426909 0.021935221) to (14.942066 8.6052224 5.603062) with tilt (-1.1581542e-08 0.019055839 1.7670174e-09) triclinic box = (0.046662184 0.035426909 0.021940726) to (14.942066 8.6052224 5.6044684) with tilt (-1.1581542e-08 0.019055839 1.7670174e-09) triclinic box = (0.046662184 0.035426909 0.021940726) to (14.942066 8.6052224 5.6044684) with tilt (-1.1584449e-08 0.019055839 1.7670174e-09) triclinic box = (0.046662184 0.035426909 0.021940726) to (14.942066 8.6052224 5.6044684) with tilt (-1.1584449e-08 0.019060622 1.7670174e-09) triclinic box = (0.046662184 0.035426909 0.021940726) to (14.942066 8.6052224 5.6044684) with tilt (-1.1584449e-08 0.019060622 1.7674609e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280858 estimated absolute RMS force accuracy = 1.6529262e-05 estimated relative force accuracy = 1.1478937e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.03132764 -13.51618 14038.308 16527.462 15155.756 0.0091591102 -2081.1485 0.0030584862 -13.51618 14038.308 16527.462 15155.756 0.0091591102 -2081.1485 0.0030584862 Loop time of 6.21e-07 on 1 procs for 0 steps with 72 atoms 322.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161484 ave 161484 max 161484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161484 Ave neighs/atom = 2242.8333 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 15240.508920395235691 variable argminscale string $(v_currscale) variable argminscale string 0.99624999999999996891 variable argminstep string $(v_stepnum) variable argminstep string -15 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046673893151829140558 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046673893151829140558 14.945815262126858514 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046673893151829140558 14.945815262126858514 y final 0.035435799050252611564 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046673893151829140558 14.945815262126858514 y final 0.035435799050252611564 8.607381830243911125 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046673893151829140558 14.945815262126858514 y final 0.035435799050252611564 8.607381830243911125 z final 0.021946232295234478771 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046673893151829140558 14.945815262126858514 y final 0.035435799050252611564 8.607381830243911125 z final 0.021946232295234478771 5.6058747944666516005 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046673893151829140558 14.945815262126858514 y final 0.035435799050252611564 8.607381830243911125 z final 0.021946232295234478771 5.6058747944666516005 xy final -1.158735603469376058e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046673893151829140558 14.945815262126858514 y final 0.035435799050252611564 8.607381830243911125 z final 0.021946232295234478771 5.6058747944666516005 xy final -1.158735603469376058e-08 xz final 0.019065405171567094411 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046673893151829140558 14.945815262126858514 y final 0.035435799050252611564 8.607381830243911125 z final 0.021946232295234478771 5.6058747944666516005 xy final -1.158735603469376058e-08 xz final 0.019065405171567094411 yz final 1.7679044502412803517e-09 remap Changing box ... triclinic box = (0.046673893 0.035426909 0.021940726) to (14.945815 8.6052224 5.6044684) with tilt (-1.1584449e-08 0.019060622 1.7674609e-09) triclinic box = (0.046673893 0.035435799 0.021940726) to (14.945815 8.6073818 5.6044684) with tilt (-1.1584449e-08 0.019060622 1.7674609e-09) triclinic box = (0.046673893 0.035435799 0.021946232) to (14.945815 8.6073818 5.6058748) with tilt (-1.1584449e-08 0.019060622 1.7674609e-09) triclinic box = (0.046673893 0.035435799 0.021946232) to (14.945815 8.6073818 5.6058748) with tilt (-1.1587356e-08 0.019060622 1.7674609e-09) triclinic box = (0.046673893 0.035435799 0.021946232) to (14.945815 8.6073818 5.6058748) with tilt (-1.1587356e-08 0.019065405 1.7674609e-09) triclinic box = (0.046673893 0.035435799 0.021946232) to (14.945815 8.6073818 5.6058748) with tilt (-1.1587356e-08 0.019065405 1.7679045e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.182806 estimated absolute RMS force accuracy = 1.652791e-05 estimated relative force accuracy = 1.1477998e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.029240681 -13.516251 13061.613 15497.594 14069.875 -0.0033984647 -2081.5606 0.0088831606 -13.516251 13061.613 15497.594 14069.875 -0.0033984647 -2081.5606 0.0088831606 Loop time of 5.71e-07 on 1 procs for 0 steps with 72 atoms 175.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161396 ave 161396 max 161396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161396 Ave neighs/atom = 2241.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14209.693927372365579 variable argminscale string $(v_currscale) variable argminscale string 0.9965000000000000524 variable argminstep string $(v_stepnum) variable argminstep string -14 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046685602608214443743 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046685602608214443743 14.94956483946306669 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046685602608214443743 14.94956483946306669 y final 0.035444689115242643263 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046685602608214443743 14.94956483946306669 y final 0.035444689115242643263 8.6095412336132657316 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046685602608214443743 14.94956483946306669 y final 0.035444689115242643263 8.6095412336132657316 z final 0.021951738123707941613 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046685602608214443743 14.94956483946306669 y final 0.035444689115242643263 8.6095412336132657316 z final 0.021951738123707941613 5.6072811855340036757 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046685602608214443743 14.94956483946306669 y final 0.035444689115242643263 8.6095412336132657316 z final 0.021951738123707941613 5.6072811855340036757 xy final -1.159026304824987958e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046685602608214443743 14.94956483946306669 y final 0.035444689115242643263 8.6095412336132657316 z final 0.021951738123707941613 5.6072811855340036757 xy final -1.159026304824987958e-08 xz final 0.019070188263682390228 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046685602608214443743 14.94956483946306669 y final 0.035444689115242643263 8.6095412336132657316 z final 0.021951738123707941613 5.6072811855340036757 xy final -1.159026304824987958e-08 xz final 0.019070188263682390228 yz final 1.7683479787034581824e-09 remap Changing box ... triclinic box = (0.046685603 0.035435799 0.021946232) to (14.949565 8.6073818 5.6058748) with tilt (-1.1587356e-08 0.019065405 1.7679045e-09) triclinic box = (0.046685603 0.035444689 0.021946232) to (14.949565 8.6095412 5.6058748) with tilt (-1.1587356e-08 0.019065405 1.7679045e-09) triclinic box = (0.046685603 0.035444689 0.021951738) to (14.949565 8.6095412 5.6072812) with tilt (-1.1587356e-08 0.019065405 1.7679045e-09) triclinic box = (0.046685603 0.035444689 0.021951738) to (14.949565 8.6095412 5.6072812) with tilt (-1.1590263e-08 0.019065405 1.7679045e-09) triclinic box = (0.046685603 0.035444689 0.021951738) to (14.949565 8.6095412 5.6072812) with tilt (-1.1590263e-08 0.019070188 1.7679045e-09) triclinic box = (0.046685603 0.035444689 0.021951738) to (14.949565 8.6095412 5.6072812) with tilt (-1.1590263e-08 0.019070188 1.768348e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280343 estimated absolute RMS force accuracy = 1.652656e-05 estimated relative force accuracy = 1.1477061e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.027149705 -13.516316 12087.593 14472.717 12987.481 0.0086892765 -2081.6221 0.0021975208 -13.516316 12087.593 14472.717 12987.481 0.0086892765 -2081.6221 0.0021975208 Loop time of 9.22e-07 on 1 procs for 0 steps with 72 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.22e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161252 ave 161252 max 161252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161252 Ave neighs/atom = 2239.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13182.596952808004062 variable argminscale string $(v_currscale) variable argminscale string 0.99675000000000002487 variable argminstep string $(v_stepnum) variable argminstep string -13 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046697312064599746928 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046697312064599746928 14.953314416799274866 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046697312064599746928 14.953314416799274866 y final 0.035453579180232668022 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046697312064599746928 14.953314416799274866 y final 0.035453579180232668022 8.6117006369826185619 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046697312064599746928 14.953314416799274866 y final 0.035453579180232668022 8.6117006369826185619 z final 0.021957243952181407926 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046697312064599746928 14.953314416799274866 y final 0.035453579180232668022 8.6117006369826185619 z final 0.021957243952181407926 5.6086875766013566391 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046697312064599746928 14.953314416799274866 y final 0.035453579180232668022 8.6117006369826185619 z final 0.021957243952181407926 5.6086875766013566391 xy final -1.1593170061806000235e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046697312064599746928 14.953314416799274866 y final 0.035453579180232668022 8.6117006369826185619 z final 0.021957243952181407926 5.6086875766013566391 xy final -1.1593170061806000235e-08 xz final 0.019074971355797686046 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046697312064599746928 14.953314416799274866 y final 0.035453579180232668022 8.6117006369826185619 z final 0.021957243952181407926 5.6086875766013566391 xy final -1.1593170061806000235e-08 xz final 0.019074971355797686046 yz final 1.768791507165636013e-09 remap Changing box ... triclinic box = (0.046697312 0.035444689 0.021951738) to (14.953314 8.6095412 5.6072812) with tilt (-1.1590263e-08 0.019070188 1.768348e-09) triclinic box = (0.046697312 0.035453579 0.021951738) to (14.953314 8.6117006 5.6072812) with tilt (-1.1590263e-08 0.019070188 1.768348e-09) triclinic box = (0.046697312 0.035453579 0.021957244) to (14.953314 8.6117006 5.6086876) with tilt (-1.1590263e-08 0.019070188 1.768348e-09) triclinic box = (0.046697312 0.035453579 0.021957244) to (14.953314 8.6117006 5.6086876) with tilt (-1.159317e-08 0.019070188 1.768348e-09) triclinic box = (0.046697312 0.035453579 0.021957244) to (14.953314 8.6117006 5.6086876) with tilt (-1.159317e-08 0.019074971 1.768348e-09) triclinic box = (0.046697312 0.035453579 0.021957244) to (14.953314 8.6117006 5.6086876) with tilt (-1.159317e-08 0.019074971 1.7687915e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280086 estimated absolute RMS force accuracy = 1.6525214e-05 estimated relative force accuracy = 1.1476126e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.025065684 -13.516375 11117.311 13450.452 11908.911 0.0026269697 -2081.3328 0.0050375773 -13.516375 11117.311 13450.452 11908.911 0.0026269697 -2081.3328 0.0050375773 Loop time of 6.41e-07 on 1 procs for 0 steps with 72 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161164 ave 161164 max 161164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161164 Ave neighs/atom = 2238.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12158.891192035149288 variable argminscale string $(v_currscale) variable argminscale string 0.99699999999999999734 variable argminstep string $(v_stepnum) variable argminstep string -12 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046709021520985057052 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046709021520985057052 14.957063994135483043 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046709021520985057052 14.957063994135483043 y final 0.035462469245222692782 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046709021520985057052 14.957063994135483043 y final 0.035462469245222692782 8.6138600403519713922 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046709021520985057052 14.957063994135483043 y final 0.035462469245222692782 8.6138600403519713922 z final 0.021962749780654874238 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046709021520985057052 14.957063994135483043 y final 0.035462469245222692782 8.6138600403519713922 z final 0.021962749780654874238 5.6100939676687087143 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046709021520985057052 14.957063994135483043 y final 0.035462469245222692782 8.6138600403519713922 z final 0.021962749780654874238 5.6100939676687087143 xy final -1.1596077075362119235e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046709021520985057052 14.957063994135483043 y final 0.035462469245222692782 8.6138600403519713922 z final 0.021962749780654874238 5.6100939676687087143 xy final -1.1596077075362119235e-08 xz final 0.019079754447912978393 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046709021520985057052 14.957063994135483043 y final 0.035462469245222692782 8.6138600403519713922 z final 0.021962749780654874238 5.6100939676687087143 xy final -1.1596077075362119235e-08 xz final 0.019079754447912978393 yz final 1.7692350356278140505e-09 remap Changing box ... triclinic box = (0.046709022 0.035453579 0.021957244) to (14.957064 8.6117006 5.6086876) with tilt (-1.159317e-08 0.019074971 1.7687915e-09) triclinic box = (0.046709022 0.035462469 0.021957244) to (14.957064 8.61386 5.6086876) with tilt (-1.159317e-08 0.019074971 1.7687915e-09) triclinic box = (0.046709022 0.035462469 0.02196275) to (14.957064 8.61386 5.610094) with tilt (-1.159317e-08 0.019074971 1.7687915e-09) triclinic box = (0.046709022 0.035462469 0.02196275) to (14.957064 8.61386 5.610094) with tilt (-1.1596077e-08 0.019074971 1.7687915e-09) triclinic box = (0.046709022 0.035462469 0.02196275) to (14.957064 8.61386 5.610094) with tilt (-1.1596077e-08 0.019079754 1.7687915e-09) triclinic box = (0.046709022 0.035462469 0.02196275) to (14.957064 8.61386 5.610094) with tilt (-1.1596077e-08 0.019079754 1.769235e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18279829 estimated absolute RMS force accuracy = 1.6523871e-05 estimated relative force accuracy = 1.1475194e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.022989675 -13.516424 10150.61 12429.983 10833.705 0.0032153777 -2082.2944 -0.0024181411 -13.516424 10150.61 12429.983 10833.705 0.0032153777 -2082.2944 -0.0024181411 Loop time of 6.72e-07 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161084 ave 161084 max 161084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161084 Ave neighs/atom = 2237.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11138.099379921148284 variable argminscale string $(v_currscale) variable argminscale string 0.9972499999999999698 variable argminstep string $(v_stepnum) variable argminstep string -11 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046720730977370367176 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046720730977370367176 14.960813571471692995 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046720730977370367176 14.960813571471692995 y final 0.03547135931021272448 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046720730977370367176 14.960813571471692995 y final 0.03547135931021272448 8.6160194437213259988 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046720730977370367176 14.960813571471692995 y final 0.03547135931021272448 8.6160194437213259988 z final 0.02196825560912834055 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046720730977370367176 14.960813571471692995 y final 0.03547135931021272448 8.6160194437213259988 z final 0.02196825560912834055 5.6115003587360616777 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046720730977370367176 14.960813571471692995 y final 0.03547135931021272448 8.6160194437213259988 z final 0.02196825560912834055 5.6115003587360616777 xy final -1.1598984088918239889e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046720730977370367176 14.960813571471692995 y final 0.03547135931021272448 8.6160194437213259988 z final 0.02196825560912834055 5.6115003587360616777 xy final -1.1598984088918239889e-08 xz final 0.01908453754002827768 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046720730977370367176 14.960813571471692995 y final 0.03547135931021272448 8.6160194437213259988 z final 0.02196825560912834055 5.6115003587360616777 xy final -1.1598984088918239889e-08 xz final 0.01908453754002827768 yz final 1.769678564089992088e-09 remap Changing box ... triclinic box = (0.046720731 0.035462469 0.02196275) to (14.960814 8.61386 5.610094) with tilt (-1.1596077e-08 0.019079754 1.769235e-09) triclinic box = (0.046720731 0.035471359 0.02196275) to (14.960814 8.6160194 5.610094) with tilt (-1.1596077e-08 0.019079754 1.769235e-09) triclinic box = (0.046720731 0.035471359 0.021968256) to (14.960814 8.6160194 5.6115004) with tilt (-1.1596077e-08 0.019079754 1.769235e-09) triclinic box = (0.046720731 0.035471359 0.021968256) to (14.960814 8.6160194 5.6115004) with tilt (-1.1598984e-08 0.019079754 1.769235e-09) triclinic box = (0.046720731 0.035471359 0.021968256) to (14.960814 8.6160194 5.6115004) with tilt (-1.1598984e-08 0.019084538 1.769235e-09) triclinic box = (0.046720731 0.035471359 0.021968256) to (14.960814 8.6160194 5.6115004) with tilt (-1.1598984e-08 0.019084538 1.7696786e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18279571 estimated absolute RMS force accuracy = 1.6522532e-05 estimated relative force accuracy = 1.1474264e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.020915203 -13.516483 9184.4046 11412.265 9760.4857 0.0079021196 -2081.9736 0.0022377351 -13.516483 9184.4046 11412.265 9760.4857 0.0079021196 -2081.9736 0.0022377351 Loop time of 7.81e-07 on 1 procs for 0 steps with 72 atoms 256.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.81e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161000 ave 161000 max 161000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161000 Ave neighs/atom = 2236.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10119.051737530255195 variable argminscale string $(v_currscale) variable argminscale string 0.99750000000000005329 variable argminstep string $(v_stepnum) variable argminstep string -10 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046732440433755670361 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046732440433755670361 14.964563148807901172 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046732440433755670361 14.964563148807901172 y final 0.035480249375202756179 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046732440433755670361 14.964563148807901172 y final 0.035480249375202756179 8.6181788470906806054 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046732440433755670361 14.964563148807901172 y final 0.035480249375202756179 8.6181788470906806054 z final 0.021973761437601806862 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046732440433755670361 14.964563148807901172 y final 0.035480249375202756179 8.6181788470906806054 z final 0.021973761437601806862 5.6129067498034137529 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046732440433755670361 14.964563148807901172 y final 0.035480249375202756179 8.6181788470906806054 z final 0.021973761437601806862 5.6129067498034137529 xy final -1.1601891102474360544e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046732440433755670361 14.964563148807901172 y final 0.035480249375202756179 8.6181788470906806054 z final 0.021973761437601806862 5.6129067498034137529 xy final -1.1601891102474360544e-08 xz final 0.019089320632143570028 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046732440433755670361 14.964563148807901172 y final 0.035480249375202756179 8.6181788470906806054 z final 0.021973761437601806862 5.6129067498034137529 xy final -1.1601891102474360544e-08 xz final 0.019089320632143570028 yz final 1.7701220925521699186e-09 remap Changing box ... triclinic box = (0.04673244 0.035471359 0.021968256) to (14.964563 8.6160194 5.6115004) with tilt (-1.1598984e-08 0.019084538 1.7696786e-09) triclinic box = (0.04673244 0.035480249 0.021968256) to (14.964563 8.6181788 5.6115004) with tilt (-1.1598984e-08 0.019084538 1.7696786e-09) triclinic box = (0.04673244 0.035480249 0.021973761) to (14.964563 8.6181788 5.6129067) with tilt (-1.1598984e-08 0.019084538 1.7696786e-09) triclinic box = (0.04673244 0.035480249 0.021973761) to (14.964563 8.6181788 5.6129067) with tilt (-1.1601891e-08 0.019084538 1.7696786e-09) triclinic box = (0.04673244 0.035480249 0.021973761) to (14.964563 8.6181788 5.6129067) with tilt (-1.1601891e-08 0.019089321 1.7696786e-09) triclinic box = (0.04673244 0.035480249 0.021973761) to (14.964563 8.6181788 5.6129067) with tilt (-1.1601891e-08 0.019089321 1.7701221e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18279314 estimated absolute RMS force accuracy = 1.6521196e-05 estimated relative force accuracy = 1.1473336e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.018846959 -13.516522 8224.2392 10401.647 8692.9895 0.009971793 -2081.9968 -0.0025062787 -13.516522 8224.2392 10401.647 8692.9895 0.009971793 -2081.9968 -0.0025062787 Loop time of 9.22e-07 on 1 procs for 0 steps with 72 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.22e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160912 ave 160912 max 160912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160912 Ave neighs/atom = 2234.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9106.2918824670196045 variable argminscale string $(v_currscale) variable argminscale string 0.99775000000000002576 variable argminstep string $(v_stepnum) variable argminstep string -9 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046744149890140973547 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046744149890140973547 14.968312726144109348 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046744149890140973547 14.968312726144109348 y final 0.035489139440192780939 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046744149890140973547 14.968312726144109348 y final 0.035489139440192780939 8.6203382504600334357 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046744149890140973547 14.968312726144109348 y final 0.035489139440192780939 8.6203382504600334357 z final 0.021979267266075269704 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046744149890140973547 14.968312726144109348 y final 0.035489139440192780939 8.6203382504600334357 z final 0.021979267266075269704 5.6143131408707658281 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046744149890140973547 14.968312726144109348 y final 0.035489139440192780939 8.6203382504600334357 z final 0.021979267266075269704 5.6143131408707658281 xy final -1.1604798116030479544e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046744149890140973547 14.968312726144109348 y final 0.035489139440192780939 8.6203382504600334357 z final 0.021979267266075269704 5.6143131408707658281 xy final -1.1604798116030479544e-08 xz final 0.019094103724258865845 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046744149890140973547 14.968312726144109348 y final 0.035489139440192780939 8.6203382504600334357 z final 0.021979267266075269704 5.6143131408707658281 xy final -1.1604798116030479544e-08 xz final 0.019094103724258865845 yz final 1.7705656210143479561e-09 remap Changing box ... triclinic box = (0.04674415 0.035480249 0.021973761) to (14.968313 8.6181788 5.6129067) with tilt (-1.1601891e-08 0.019089321 1.7701221e-09) triclinic box = (0.04674415 0.035489139 0.021973761) to (14.968313 8.6203383 5.6129067) with tilt (-1.1601891e-08 0.019089321 1.7701221e-09) triclinic box = (0.04674415 0.035489139 0.021979267) to (14.968313 8.6203383 5.6143131) with tilt (-1.1601891e-08 0.019089321 1.7701221e-09) triclinic box = (0.04674415 0.035489139 0.021979267) to (14.968313 8.6203383 5.6143131) with tilt (-1.1604798e-08 0.019089321 1.7701221e-09) triclinic box = (0.04674415 0.035489139 0.021979267) to (14.968313 8.6203383 5.6143131) with tilt (-1.1604798e-08 0.019094104 1.7701221e-09) triclinic box = (0.04674415 0.035489139 0.021979267) to (14.968313 8.6203383 5.6143131) with tilt (-1.1604798e-08 0.019094104 1.7705656e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18279057 estimated absolute RMS force accuracy = 1.6519864e-05 estimated relative force accuracy = 1.1472411e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.016786619 -13.516561 7266.0693 9391.1192 7626.9643 -0.0096685368 -2082.0388 -0.010679939 -13.516561 7266.0693 9391.1192 7626.9643 -0.0096685368 -2082.0388 -0.010679939 Loop time of 9.21e-07 on 1 procs for 0 steps with 72 atoms 217.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.21e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160844 ave 160844 max 160844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160844 Ave neighs/atom = 2233.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8094.7176279846289617 variable argminscale string $(v_currscale) variable argminscale string 0.99799999999999999822 variable argminstep string $(v_stepnum) variable argminstep string -8 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046755859346526276732 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046755859346526276732 14.972062303480317524 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046755859346526276732 14.972062303480317524 y final 0.035498029505182805698 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046755859346526276732 14.972062303480317524 y final 0.035498029505182805698 8.622497653829386266 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046755859346526276732 14.972062303480317524 y final 0.035498029505182805698 8.622497653829386266 z final 0.021984773094548736017 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046755859346526276732 14.972062303480317524 y final 0.035498029505182805698 8.622497653829386266 z final 0.021984773094548736017 5.6157195319381179033 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046755859346526276732 14.972062303480317524 y final 0.035498029505182805698 8.622497653829386266 z final 0.021984773094548736017 5.6157195319381179033 xy final -1.1607705129586598544e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046755859346526276732 14.972062303480317524 y final 0.035498029505182805698 8.622497653829386266 z final 0.021984773094548736017 5.6157195319381179033 xy final -1.1607705129586598544e-08 xz final 0.019098886816374161662 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046755859346526276732 14.972062303480317524 y final 0.035498029505182805698 8.622497653829386266 z final 0.021984773094548736017 5.6157195319381179033 xy final -1.1607705129586598544e-08 xz final 0.019098886816374161662 yz final 1.7710091494765257868e-09 remap Changing box ... triclinic box = (0.046755859 0.035489139 0.021979267) to (14.972062 8.6203383 5.6143131) with tilt (-1.1604798e-08 0.019094104 1.7705656e-09) triclinic box = (0.046755859 0.03549803 0.021979267) to (14.972062 8.6224977 5.6143131) with tilt (-1.1604798e-08 0.019094104 1.7705656e-09) triclinic box = (0.046755859 0.03549803 0.021984773) to (14.972062 8.6224977 5.6157195) with tilt (-1.1604798e-08 0.019094104 1.7705656e-09) triclinic box = (0.046755859 0.03549803 0.021984773) to (14.972062 8.6224977 5.6157195) with tilt (-1.1607705e-08 0.019094104 1.7705656e-09) triclinic box = (0.046755859 0.03549803 0.021984773) to (14.972062 8.6224977 5.6157195) with tilt (-1.1607705e-08 0.019098887 1.7705656e-09) triclinic box = (0.046755859 0.03549803 0.021984773) to (14.972062 8.6224977 5.6157195) with tilt (-1.1607705e-08 0.019098887 1.7710091e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.182788 estimated absolute RMS force accuracy = 1.6518535e-05 estimated relative force accuracy = 1.1471488e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.014724266 -13.516596 6309.067 8384.2136 6564.4304 0.011772891 -2082.2069 -0.0059586464 -13.516596 6309.067 8384.2136 6564.4304 0.011772891 -2082.2069 -0.0059586464 Loop time of 7.81e-07 on 1 procs for 0 steps with 72 atoms 128.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.81e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160760 ave 160760 max 160760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160760 Ave neighs/atom = 2232.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7085.9036549056863805 variable argminscale string $(v_currscale) variable argminscale string 0.99824999999999997069 variable argminstep string $(v_stepnum) variable argminstep string -7 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046767568802911586856 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046767568802911586856 14.975811880816527477 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046767568802911586856 14.975811880816527477 y final 0.035506919570172837397 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046767568802911586856 14.975811880816527477 y final 0.035506919570172837397 8.6246570571987408726 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046767568802911586856 14.975811880816527477 y final 0.035506919570172837397 8.6246570571987408726 z final 0.021990278923022202329 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046767568802911586856 14.975811880816527477 y final 0.035506919570172837397 8.6246570571987408726 z final 0.021990278923022202329 5.6171259230054708667 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046767568802911586856 14.975811880816527477 y final 0.035506919570172837397 8.6246570571987408726 z final 0.021990278923022202329 5.6171259230054708667 xy final -1.1610612143142719198e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046767568802911586856 14.975811880816527477 y final 0.035506919570172837397 8.6246570571987408726 z final 0.021990278923022202329 5.6171259230054708667 xy final -1.1610612143142719198e-08 xz final 0.01910366990848945748 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046767568802911586856 14.975811880816527477 y final 0.035506919570172837397 8.6246570571987408726 z final 0.021990278923022202329 5.6171259230054708667 xy final -1.1610612143142719198e-08 xz final 0.01910366990848945748 yz final 1.7714526779387038242e-09 remap Changing box ... triclinic box = (0.046767569 0.03549803 0.021984773) to (14.975812 8.6224977 5.6157195) with tilt (-1.1607705e-08 0.019098887 1.7710091e-09) triclinic box = (0.046767569 0.03550692 0.021984773) to (14.975812 8.6246571 5.6157195) with tilt (-1.1607705e-08 0.019098887 1.7710091e-09) triclinic box = (0.046767569 0.03550692 0.021990279) to (14.975812 8.6246571 5.6171259) with tilt (-1.1607705e-08 0.019098887 1.7710091e-09) triclinic box = (0.046767569 0.03550692 0.021990279) to (14.975812 8.6246571 5.6171259) with tilt (-1.1610612e-08 0.019098887 1.7710091e-09) triclinic box = (0.046767569 0.03550692 0.021990279) to (14.975812 8.6246571 5.6171259) with tilt (-1.1610612e-08 0.01910367 1.7710091e-09) triclinic box = (0.046767569 0.03550692 0.021990279) to (14.975812 8.6246571 5.6171259) with tilt (-1.1610612e-08 0.01910367 1.7714527e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278544 estimated absolute RMS force accuracy = 1.651721e-05 estimated relative force accuracy = 1.1470568e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.012676867 -13.516628 5356.9773 7379.7201 5506.4032 0.014574169 -2082.0682 0.0094868615 -13.516628 5356.9773 7379.7201 5506.4032 0.014574169 -2082.0682 0.0094868615 Loop time of 6.62e-07 on 1 procs for 0 steps with 72 atoms 151.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.62e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160544 ave 160544 max 160544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160544 Ave neighs/atom = 2229.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6081.0335471536027399 variable argminscale string $(v_currscale) variable argminscale string 0.99850000000000005418 variable argminstep string $(v_stepnum) variable argminstep string -6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046779278259296890041 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046779278259296890041 14.979561458152733877 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046779278259296890041 14.979561458152733877 y final 0.035515809635162869096 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046779278259296890041 14.979561458152733877 y final 0.035515809635162869096 8.6268164605680954793 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046779278259296890041 14.979561458152733877 y final 0.035515809635162869096 8.6268164605680954793 z final 0.021995784751495668641 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046779278259296890041 14.979561458152733877 y final 0.035515809635162869096 8.6268164605680954793 z final 0.021995784751495668641 5.6185323140728229419 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046779278259296890041 14.979561458152733877 y final 0.035515809635162869096 8.6268164605680954793 z final 0.021995784751495668641 5.6185323140728229419 xy final -1.1613519156698839853e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046779278259296890041 14.979561458152733877 y final 0.035515809635162869096 8.6268164605680954793 z final 0.021995784751495668641 5.6185323140728229419 xy final -1.1613519156698839853e-08 xz final 0.019108453000604753297 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046779278259296890041 14.979561458152733877 y final 0.035515809635162869096 8.6268164605680954793 z final 0.021995784751495668641 5.6185323140728229419 xy final -1.1613519156698839853e-08 xz final 0.019108453000604753297 yz final 1.7718962064008818617e-09 remap Changing box ... triclinic box = (0.046779278 0.03550692 0.021990279) to (14.979561 8.6246571 5.6171259) with tilt (-1.1610612e-08 0.01910367 1.7714527e-09) triclinic box = (0.046779278 0.03551581 0.021990279) to (14.979561 8.6268165 5.6171259) with tilt (-1.1610612e-08 0.01910367 1.7714527e-09) triclinic box = (0.046779278 0.03551581 0.021995785) to (14.979561 8.6268165 5.6185323) with tilt (-1.1610612e-08 0.01910367 1.7714527e-09) triclinic box = (0.046779278 0.03551581 0.021995785) to (14.979561 8.6268165 5.6185323) with tilt (-1.1613519e-08 0.01910367 1.7714527e-09) triclinic box = (0.046779278 0.03551581 0.021995785) to (14.979561 8.6268165 5.6185323) with tilt (-1.1613519e-08 0.019108453 1.7714527e-09) triclinic box = (0.046779278 0.03551581 0.021995785) to (14.979561 8.6268165 5.6185323) with tilt (-1.1613519e-08 0.019108453 1.7718962e-09) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278287 estimated absolute RMS force accuracy = 1.6515888e-05 estimated relative force accuracy = 1.146965e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.010629677 -13.516655 4407.264 6379.1499 4448.92 0.01174114 -2082.023 0.0027452208 -13.516655 4407.264 6379.1499 4448.92 0.01174114 -2082.023 0.0027452208 Loop time of 7.22e-07 on 1 procs for 0 steps with 72 atoms 277.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160448 ave 160448 max 160448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160448 Ave neighs/atom = 2228.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5078.4446651726857453 variable argminscale string $(v_currscale) variable argminscale string 0.99875000000000002665 variable argminstep string $(v_stepnum) variable argminstep string -5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046790987715682193226 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046790987715682193226 14.983311035488942053 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046790987715682193226 14.983311035488942053 y final 0.035524699700152893855 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046790987715682193226 14.983311035488942053 y final 0.035524699700152893855 8.6289758639374483096 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046790987715682193226 14.983311035488942053 y final 0.035524699700152893855 8.6289758639374483096 z final 0.022001290579969134953 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046790987715682193226 14.983311035488942053 y final 0.035524699700152893855 8.6289758639374483096 z final 0.022001290579969134953 5.6199387051401759052 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046790987715682193226 14.983311035488942053 y final 0.035524699700152893855 8.6289758639374483096 z final 0.022001290579969134953 5.6199387051401759052 xy final -1.1616426170254958853e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046790987715682193226 14.983311035488942053 y final 0.035524699700152893855 8.6289758639374483096 z final 0.022001290579969134953 5.6199387051401759052 xy final -1.1616426170254958853e-08 xz final 0.019113236092720049114 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046790987715682193226 14.983311035488942053 y final 0.035524699700152893855 8.6289758639374483096 z final 0.022001290579969134953 5.6199387051401759052 xy final -1.1616426170254958853e-08 xz final 0.019113236092720049114 yz final 1.7723397348630596924e-09 remap Changing box ... triclinic box = (0.046790988 0.03551581 0.021995785) to (14.983311 8.6268165 5.6185323) with tilt (-1.1613519e-08 0.019108453 1.7718962e-09) triclinic box = (0.046790988 0.0355247 0.021995785) to (14.983311 8.6289759 5.6185323) with tilt (-1.1613519e-08 0.019108453 1.7718962e-09) triclinic box = (0.046790988 0.0355247 0.022001291) to (14.983311 8.6289759 5.6199387) with tilt (-1.1613519e-08 0.019108453 1.7718962e-09) triclinic box = (0.046790988 0.0355247 0.022001291) to (14.983311 8.6289759 5.6199387) with tilt (-1.1616426e-08 0.019108453 1.7718962e-09) triclinic box = (0.046790988 0.0355247 0.022001291) to (14.983311 8.6289759 5.6199387) with tilt (-1.1616426e-08 0.019113236 1.7718962e-09) triclinic box = (0.046790988 0.0355247 0.022001291) to (14.983311 8.6289759 5.6199387) with tilt (-1.1616426e-08 0.019113236 1.7723397e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1827803 estimated absolute RMS force accuracy = 1.651457e-05 estimated relative force accuracy = 1.1468734e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz WARNING: Too many warnings: 101 vs 100. All future warnings will be suppressed (src/thermo.cpp:472) 185 0.0085823532 -13.516672 3461.0757 5380.8322 3396.9047 0.0076109558 -2082.0338 -0.0012091105 -13.516672 3461.0757 5380.8322 3396.9047 0.0076109558 -2082.0338 -0.0012091105 Loop time of 1.052e-06 on 1 procs for 0 steps with 72 atoms 285.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.052e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160372 ave 160372 max 160372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160372 Ave neighs/atom = 2227.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4079.6042050216838106 variable argminscale string $(v_currscale) variable argminscale string 0.99899999999999999911 variable argminstep string $(v_stepnum) variable argminstep string -4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046802697172067503351 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046802697172067503351 14.98706061282515023 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046802697172067503351 14.98706061282515023 y final 0.035533589765142918615 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046802697172067503351 14.98706061282515023 y final 0.035533589765142918615 8.6311352673068011399 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046802697172067503351 14.98706061282515023 y final 0.035533589765142918615 8.6311352673068011399 z final 0.022006796408442597796 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046802697172067503351 14.98706061282515023 y final 0.035533589765142918615 8.6311352673068011399 z final 0.022006796408442597796 5.6213450962075279804 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046802697172067503351 14.98706061282515023 y final 0.035533589765142918615 8.6311352673068011399 z final 0.022006796408442597796 5.6213450962075279804 xy final -1.1619333183811077853e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046802697172067503351 14.98706061282515023 y final 0.035533589765142918615 8.6311352673068011399 z final 0.022006796408442597796 5.6213450962075279804 xy final -1.1619333183811077853e-08 xz final 0.019118019184835341462 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046802697172067503351 14.98706061282515023 y final 0.035533589765142918615 8.6311352673068011399 z final 0.022006796408442597796 5.6213450962075279804 xy final -1.1619333183811077853e-08 xz final 0.019118019184835341462 yz final 1.7727832633252375231e-09 remap Changing box ... triclinic box = (0.046802697 0.0355247 0.022001291) to (14.987061 8.6289759 5.6199387) with tilt (-1.1616426e-08 0.019113236 1.7723397e-09) triclinic box = (0.046802697 0.03553359 0.022001291) to (14.987061 8.6311353 5.6199387) with tilt (-1.1616426e-08 0.019113236 1.7723397e-09) triclinic box = (0.046802697 0.03553359 0.022006796) to (14.987061 8.6311353 5.6213451) with tilt (-1.1616426e-08 0.019113236 1.7723397e-09) triclinic box = (0.046802697 0.03553359 0.022006796) to (14.987061 8.6311353 5.6213451) with tilt (-1.1619333e-08 0.019113236 1.7723397e-09) triclinic box = (0.046802697 0.03553359 0.022006796) to (14.987061 8.6311353 5.6213451) with tilt (-1.1619333e-08 0.019118019 1.7723397e-09) triclinic box = (0.046802697 0.03553359 0.022006796) to (14.987061 8.6311353 5.6213451) with tilt (-1.1619333e-08 0.019118019 1.7727833e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18277773 estimated absolute RMS force accuracy = 1.6513256e-05 estimated relative force accuracy = 1.1467821e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.0065462059 -13.516692 2515.816 4385.0015 2346.9099 -0.017568886 -2082.1772 0.0011280934 -13.516692 2515.816 4385.0015 2346.9099 -0.017568886 -2082.1772 0.0011280934 Loop time of 7.31e-07 on 1 procs for 0 steps with 72 atoms 136.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160272 ave 160272 max 160272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160272 Ave neighs/atom = 2226 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 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 3082.5758148938116392 variable argminscale string $(v_currscale) variable argminscale string 0.99924999999999997158 variable argminstep string $(v_stepnum) variable argminstep string -3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046814406628452813475 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046814406628452813475 14.990810190161360183 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046814406628452813475 14.990810190161360183 y final 0.035542479830132950314 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046814406628452813475 14.990810190161360183 y final 0.035542479830132950314 8.6332946706761557465 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046814406628452813475 14.990810190161360183 y final 0.035542479830132950314 8.6332946706761557465 z final 0.022012302236916067577 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046814406628452813475 14.990810190161360183 y final 0.035542479830132950314 8.6332946706761557465 z final 0.022012302236916067577 5.6227514872748809438 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046814406628452813475 14.990810190161360183 y final 0.035542479830132950314 8.6332946706761557465 z final 0.022012302236916067577 5.6227514872748809438 xy final -1.1622240197367198507e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046814406628452813475 14.990810190161360183 y final 0.035542479830132950314 8.6332946706761557465 z final 0.022012302236916067577 5.6227514872748809438 xy final -1.1622240197367198507e-08 xz final 0.019122802276950640749 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046814406628452813475 14.990810190161360183 y final 0.035542479830132950314 8.6332946706761557465 z final 0.022012302236916067577 5.6227514872748809438 xy final -1.1622240197367198507e-08 xz final 0.019122802276950640749 yz final 1.7732267917874155605e-09 remap Changing box ... triclinic box = (0.046814407 0.03553359 0.022006796) to (14.99081 8.6311353 5.6213451) with tilt (-1.1619333e-08 0.019118019 1.7727833e-09) triclinic box = (0.046814407 0.03554248 0.022006796) to (14.99081 8.6332947 5.6213451) with tilt (-1.1619333e-08 0.019118019 1.7727833e-09) triclinic box = (0.046814407 0.03554248 0.022012302) to (14.99081 8.6332947 5.6227515) with tilt (-1.1619333e-08 0.019118019 1.7727833e-09) triclinic box = (0.046814407 0.03554248 0.022012302) to (14.99081 8.6332947 5.6227515) with tilt (-1.162224e-08 0.019118019 1.7727833e-09) triclinic box = (0.046814407 0.03554248 0.022012302) to (14.99081 8.6332947 5.6227515) with tilt (-1.162224e-08 0.019122802 1.7727833e-09) triclinic box = (0.046814407 0.03554248 0.022012302) to (14.99081 8.6332947 5.6227515) with tilt (-1.162224e-08 0.019122802 1.7732268e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18277517 estimated absolute RMS force accuracy = 1.6511945e-05 estimated relative force accuracy = 1.1466911e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.004515671 -13.516703 1575.4372 3393.724 1301.2878 0.0080529992 -2081.7313 -0.0071482249 -13.516703 1575.4372 3393.724 1301.2878 0.0080529992 -2081.7313 -0.0071482249 Loop time of 6.91e-07 on 1 procs for 0 steps with 72 atoms 289.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160104 ave 160104 max 160104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160104 Ave neighs/atom = 2223.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2090.1496687359735915 variable argminscale string $(v_currscale) variable argminscale string 0.99950000000000005507 variable argminstep string $(v_stepnum) variable argminstep string -2 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04682611608483811666 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04682611608483811666 14.994559767497568359 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04682611608483811666 14.994559767497568359 y final 0.035551369895122982012 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04682611608483811666 14.994559767497568359 y final 0.035551369895122982012 8.6354540740455103531 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04682611608483811666 14.994559767497568359 y final 0.035551369895122982012 8.6354540740455103531 z final 0.02201780806538953042 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04682611608483811666 14.994559767497568359 y final 0.035551369895122982012 8.6354540740455103531 z final 0.02201780806538953042 5.624157878342233019 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04682611608483811666 14.994559767497568359 y final 0.035551369895122982012 8.6354540740455103531 z final 0.02201780806538953042 5.624157878342233019 xy final -1.1625147210923319162e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04682611608483811666 14.994559767497568359 y final 0.035551369895122982012 8.6354540740455103531 z final 0.02201780806538953042 5.624157878342233019 xy final -1.1625147210923319162e-08 xz final 0.019127585369065933096 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04682611608483811666 14.994559767497568359 y final 0.035551369895122982012 8.6354540740455103531 z final 0.02201780806538953042 5.624157878342233019 xy final -1.1625147210923319162e-08 xz final 0.019127585369065933096 yz final 1.773670320249593598e-09 remap Changing box ... triclinic box = (0.046826116 0.03554248 0.022012302) to (14.99456 8.6332947 5.6227515) with tilt (-1.162224e-08 0.019122802 1.7732268e-09) triclinic box = (0.046826116 0.03555137 0.022012302) to (14.99456 8.6354541 5.6227515) with tilt (-1.162224e-08 0.019122802 1.7732268e-09) triclinic box = (0.046826116 0.03555137 0.022017808) to (14.99456 8.6354541 5.6241579) with tilt (-1.162224e-08 0.019122802 1.7732268e-09) triclinic box = (0.046826116 0.03555137 0.022017808) to (14.99456 8.6354541 5.6241579) with tilt (-1.1625147e-08 0.019122802 1.7732268e-09) triclinic box = (0.046826116 0.03555137 0.022017808) to (14.99456 8.6354541 5.6241579) with tilt (-1.1625147e-08 0.019127585 1.7732268e-09) triclinic box = (0.046826116 0.03555137 0.022017808) to (14.99456 8.6354541 5.6241579) with tilt (-1.1625147e-08 0.019127585 1.7736703e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1827726 estimated absolute RMS force accuracy = 1.6510637e-05 estimated relative force accuracy = 1.1466003e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.002485042 -13.516709 637.81627 2405.6332 258.18704 -0.010091646 -2081.6062 -0.0031972205 -13.516709 637.81627 2405.6332 258.18704 -0.010091646 -2081.6062 -0.0031972205 Loop time of 6.81e-07 on 1 procs for 0 steps with 72 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15288 ave 15288 max 15288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159968 ave 159968 max 159968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159968 Ave neighs/atom = 2221.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1100.5455019447474569 variable argminscale string $(v_currscale) variable argminscale string 0.99975000000000002753 variable argminstep string $(v_stepnum) variable argminstep string -1 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046837825541223419845 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046837825541223419845 14.998309344833776535 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046837825541223419845 14.998309344833776535 y final 0.035560259960113006772 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046837825541223419845 14.998309344833776535 y final 0.035560259960113006772 8.6376134774148631834 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046837825541223419845 14.998309344833776535 y final 0.035560259960113006772 8.6376134774148631834 z final 0.022023313893862996732 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046837825541223419845 14.998309344833776535 y final 0.035560259960113006772 8.6376134774148631834 z final 0.022023313893862996732 5.6255642694095850942 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046837825541223419845 14.998309344833776535 y final 0.035560259960113006772 8.6376134774148631834 z final 0.022023313893862996732 5.6255642694095850942 xy final -1.1628054224479438162e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046837825541223419845 14.998309344833776535 y final 0.035560259960113006772 8.6376134774148631834 z final 0.022023313893862996732 5.6255642694095850942 xy final -1.1628054224479438162e-08 xz final 0.019132368461181228914 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046837825541223419845 14.998309344833776535 y final 0.035560259960113006772 8.6376134774148631834 z final 0.022023313893862996732 5.6255642694095850942 xy final -1.1628054224479438162e-08 xz final 0.019132368461181228914 yz final 1.7741138487117714287e-09 remap Changing box ... triclinic box = (0.046837826 0.03555137 0.022017808) to (14.998309 8.6354541 5.6241579) with tilt (-1.1625147e-08 0.019127585 1.7736703e-09) triclinic box = (0.046837826 0.03556026 0.022017808) to (14.998309 8.6376135 5.6241579) with tilt (-1.1625147e-08 0.019127585 1.7736703e-09) triclinic box = (0.046837826 0.03556026 0.022023314) to (14.998309 8.6376135 5.6255643) with tilt (-1.1625147e-08 0.019127585 1.7736703e-09) triclinic box = (0.046837826 0.03556026 0.022023314) to (14.998309 8.6376135 5.6255643) with tilt (-1.1628054e-08 0.019127585 1.7736703e-09) triclinic box = (0.046837826 0.03556026 0.022023314) to (14.998309 8.6376135 5.6255643) with tilt (-1.1628054e-08 0.019132368 1.7736703e-09) triclinic box = (0.046837826 0.03556026 0.022023314) to (14.998309 8.6376135 5.6255643) with tilt (-1.1628054e-08 0.019132368 1.7741138e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18277004 estimated absolute RMS force accuracy = 1.6509334e-05 estimated relative force accuracy = 1.1465098e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.0014067583 -13.516712 -297.87735 1418.8367 -782.41623 0.0044990499 -2081.8195 0.0081299203 -13.516712 -297.87735 1418.8367 -782.41623 0.0044990499 -2081.8195 0.0081299203 Loop time of 7.72e-07 on 1 procs for 0 steps with 72 atoms 259.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159920 ave 159920 max 159920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159920 Ave neighs/atom = 2221.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 112.84770524527745295 variable argminscale string $(v_currscale) variable argminscale string 1 variable argminstep string $(v_stepnum) variable argminstep string 0 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046849534997608729969 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046849534997608729969 15.002058922169986488 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046849534997608729969 15.002058922169986488 y final 0.03556915002510303847 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046849534997608729969 15.002058922169986488 y final 0.03556915002510303847 8.6397728807842177901 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046849534997608729969 15.002058922169986488 y final 0.03556915002510303847 8.6397728807842177901 z final 0.022028819722336463044 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046849534997608729969 15.002058922169986488 y final 0.03556915002510303847 8.6397728807842177901 z final 0.022028819722336463044 5.6269706604769380576 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046849534997608729969 15.002058922169986488 y final 0.03556915002510303847 8.6397728807842177901 z final 0.022028819722336463044 5.6269706604769380576 xy final -1.1630961238035558816e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046849534997608729969 15.002058922169986488 y final 0.03556915002510303847 8.6397728807842177901 z final 0.022028819722336463044 5.6269706604769380576 xy final -1.1630961238035558816e-08 xz final 0.019137151553296524731 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046849534997608729969 15.002058922169986488 y final 0.03556915002510303847 8.6397728807842177901 z final 0.022028819722336463044 5.6269706604769380576 xy final -1.1630961238035558816e-08 xz final 0.019137151553296524731 yz final 1.7745573771739494661e-09 remap Changing box ... triclinic box = (0.046849535 0.03556026 0.022023314) to (15.002059 8.6376135 5.6255643) with tilt (-1.1628054e-08 0.019132368 1.7741138e-09) triclinic box = (0.046849535 0.03556915 0.022023314) to (15.002059 8.6397729 5.6255643) with tilt (-1.1628054e-08 0.019132368 1.7741138e-09) triclinic box = (0.046849535 0.03556915 0.02202882) to (15.002059 8.6397729 5.6269707) with tilt (-1.1628054e-08 0.019132368 1.7741138e-09) triclinic box = (0.046849535 0.03556915 0.02202882) to (15.002059 8.6397729 5.6269707) with tilt (-1.1630961e-08 0.019132368 1.7741138e-09) triclinic box = (0.046849535 0.03556915 0.02202882) to (15.002059 8.6397729 5.6269707) with tilt (-1.1630961e-08 0.019137152 1.7741138e-09) triclinic box = (0.046849535 0.03556915 0.02202882) to (15.002059 8.6397729 5.6269707) with tilt (-1.1630961e-08 0.019137152 1.7745574e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276747 estimated absolute RMS force accuracy = 1.6508034e-05 estimated relative force accuracy = 1.1464195e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.0015598387 -13.51671 -1230.8416 436.33425 -1818.6915 0.005411189 -2082.147 0.0040889975 -13.51671 -1230.8416 436.33425 -1818.6915 0.005411189 -2082.147 0.0040889975 Loop time of 8.92e-07 on 1 procs for 0 steps with 72 atoms 112.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159840 ave 159840 max 159840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159840 Ave neighs/atom = 2220 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 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 0.046861244453994026216 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046861244453994026216 15.005808499506192888 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046861244453994026216 15.005808499506192888 y final 0.03557804009009306323 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046861244453994026216 15.005808499506192888 y final 0.03557804009009306323 8.6419322841535706203 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046861244453994026216 15.005808499506192888 y final 0.03557804009009306323 8.6419322841535706203 z final 0.022034325550809925887 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046861244453994026216 15.005808499506192888 y final 0.03557804009009306323 8.6419322841535706203 z final 0.022034325550809925887 5.6283770515442892446 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046861244453994026216 15.005808499506192888 y final 0.03557804009009306323 8.6419322841535706203 z final 0.022034325550809925887 5.6283770515442892446 xy final -1.1633868251591677816e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046861244453994026216 15.005808499506192888 y final 0.03557804009009306323 8.6419322841535706203 z final 0.022034325550809925887 5.6283770515442892446 xy final -1.1633868251591677816e-08 xz final 0.019141934645411817079 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046861244453994026216 15.005808499506192888 y final 0.03557804009009306323 8.6419322841535706203 z final 0.022034325550809925887 5.6283770515442892446 xy final -1.1633868251591677816e-08 xz final 0.019141934645411817079 yz final 1.7750009056361272968e-09 remap Changing box ... triclinic box = (0.046861244 0.03556915 0.02202882) to (15.005808 8.6397729 5.6269707) with tilt (-1.1630961e-08 0.019137152 1.7745574e-09) triclinic box = (0.046861244 0.03557804 0.02202882) to (15.005808 8.6419323 5.6269707) with tilt (-1.1630961e-08 0.019137152 1.7745574e-09) triclinic box = (0.046861244 0.03557804 0.022034326) to (15.005808 8.6419323 5.6283771) with tilt (-1.1630961e-08 0.019137152 1.7745574e-09) triclinic box = (0.046861244 0.03557804 0.022034326) to (15.005808 8.6419323 5.6283771) with tilt (-1.1633868e-08 0.019137152 1.7745574e-09) triclinic box = (0.046861244 0.03557804 0.022034326) to (15.005808 8.6419323 5.6283771) with tilt (-1.1633868e-08 0.019141935 1.7745574e-09) triclinic box = (0.046861244 0.03557804 0.022034326) to (15.005808 8.6419323 5.6283771) with tilt (-1.1633868e-08 0.019141935 1.7750009e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276491 estimated absolute RMS force accuracy = 1.6506738e-05 estimated relative force accuracy = 1.1463295e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.003573408 -13.516703 -2160.6913 -542.41712 -2852.0711 0.010321532 -2082.3249 -0.0035574644 -13.516703 -2160.6913 -542.41712 -2852.0711 0.010321532 -2082.3249 -0.0035574644 Loop time of 6.91e-07 on 1 procs for 0 steps with 72 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159724 ave 159724 max 159724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159724 Ave neighs/atom = 2218.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04687295391037933634 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04687295391037933634 15.009558076842402841 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04687295391037933634 15.009558076842402841 y final 0.035586930155083094929 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04687295391037933634 15.009558076842402841 y final 0.035586930155083094929 8.644091687522925227 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04687295391037933634 15.009558076842402841 y final 0.035586930155083094929 8.644091687522925227 z final 0.022039831379283395668 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04687295391037933634 15.009558076842402841 y final 0.035586930155083094929 8.644091687522925227 z final 0.022039831379283395668 5.629783442611642208 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04687295391037933634 15.009558076842402841 y final 0.035586930155083094929 8.644091687522925227 z final 0.022039831379283395668 5.629783442611642208 xy final -1.1636775265147798471e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04687295391037933634 15.009558076842402841 y final 0.035586930155083094929 8.644091687522925227 z final 0.022039831379283395668 5.629783442611642208 xy final -1.1636775265147798471e-08 xz final 0.019146717737527116365 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04687295391037933634 15.009558076842402841 y final 0.035586930155083094929 8.644091687522925227 z final 0.022039831379283395668 5.629783442611642208 xy final -1.1636775265147798471e-08 xz final 0.019146717737527116365 yz final 1.7754444340983053343e-09 remap Changing box ... triclinic box = (0.046872954 0.03557804 0.022034326) to (15.009558 8.6419323 5.6283771) with tilt (-1.1633868e-08 0.019141935 1.7750009e-09) triclinic box = (0.046872954 0.03558693 0.022034326) to (15.009558 8.6440917 5.6283771) with tilt (-1.1633868e-08 0.019141935 1.7750009e-09) triclinic box = (0.046872954 0.03558693 0.022039831) to (15.009558 8.6440917 5.6297834) with tilt (-1.1633868e-08 0.019141935 1.7750009e-09) triclinic box = (0.046872954 0.03558693 0.022039831) to (15.009558 8.6440917 5.6297834) with tilt (-1.1636775e-08 0.019141935 1.7750009e-09) triclinic box = (0.046872954 0.03558693 0.022039831) to (15.009558 8.6440917 5.6297834) with tilt (-1.1636775e-08 0.019146718 1.7750009e-09) triclinic box = (0.046872954 0.03558693 0.022039831) to (15.009558 8.6440917 5.6297834) with tilt (-1.1636775e-08 0.019146718 1.7754444e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276235 estimated absolute RMS force accuracy = 1.6505446e-05 estimated relative force accuracy = 1.1462398e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.0055784422 -13.516697 -3088.2508 -1520.12 -3883.2096 0.0028745522 -2081.9141 0.0083546741 -13.516697 -3088.2508 -1520.12 -3883.2096 0.0028745522 -2081.9141 0.0083546741 Loop time of 9.82e-07 on 1 procs for 0 steps with 72 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.82e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159664 ave 159664 max 159664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159664 Ave neighs/atom = 2217.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046884663366764639525 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046884663366764639525 15.013307654178609241 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046884663366764639525 15.013307654178609241 y final 0.03559582022007311275 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046884663366764639525 15.013307654178609241 y final 0.03559582022007311275 8.6462510908922762809 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046884663366764639525 15.013307654178609241 y final 0.03559582022007311275 8.6462510908922762809 z final 0.022045337207756858511 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046884663366764639525 15.013307654178609241 y final 0.03559582022007311275 8.6462510908922762809 z final 0.022045337207756858511 5.6311898336789942832 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046884663366764639525 15.013307654178609241 y final 0.03559582022007311275 8.6462510908922762809 z final 0.022045337207756858511 5.6311898336789942832 xy final -1.1639682278703915817e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046884663366764639525 15.013307654178609241 y final 0.03559582022007311275 8.6462510908922762809 z final 0.022045337207756858511 5.6311898336789942832 xy final -1.1639682278703915817e-08 xz final 0.019151500829642408713 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046884663366764639525 15.013307654178609241 y final 0.03559582022007311275 8.6462510908922762809 z final 0.022045337207756858511 5.6311898336789942832 xy final -1.1639682278703915817e-08 xz final 0.019151500829642408713 yz final 1.7758879625604829581e-09 remap Changing box ... triclinic box = (0.046884663 0.03558693 0.022039831) to (15.013308 8.6440917 5.6297834) with tilt (-1.1636775e-08 0.019146718 1.7754444e-09) triclinic box = (0.046884663 0.03559582 0.022039831) to (15.013308 8.6462511 5.6297834) with tilt (-1.1636775e-08 0.019146718 1.7754444e-09) triclinic box = (0.046884663 0.03559582 0.022045337) to (15.013308 8.6462511 5.6311898) with tilt (-1.1636775e-08 0.019146718 1.7754444e-09) triclinic box = (0.046884663 0.03559582 0.022045337) to (15.013308 8.6462511 5.6311898) with tilt (-1.1639682e-08 0.019146718 1.7754444e-09) triclinic box = (0.046884663 0.03559582 0.022045337) to (15.013308 8.6462511 5.6311898) with tilt (-1.1639682e-08 0.019151501 1.7754444e-09) triclinic box = (0.046884663 0.03559582 0.022045337) to (15.013308 8.6462511 5.6311898) with tilt (-1.1639682e-08 0.019151501 1.775888e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275978 estimated absolute RMS force accuracy = 1.6504157e-05 estimated relative force accuracy = 1.1461503e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.007586038 -13.51668 -4011.939 -2494.3292 -4910.8772 0.00066969811 -2082.327 0.001428336 -13.51668 -4011.939 -2494.3292 -4910.8772 0.00066969811 -2082.327 0.001428336 Loop time of 6.81e-07 on 1 procs for 0 steps with 72 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159616 ave 159616 max 159616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159616 Ave neighs/atom = 2216.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046896372823149949649 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046896372823149949649 15.017057231514819193 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046896372823149949649 15.017057231514819193 y final 0.035604710285063144448 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046896372823149949649 15.017057231514819193 y final 0.035604710285063144448 8.6484104942616308875 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046896372823149949649 15.017057231514819193 y final 0.035604710285063144448 8.6484104942616308875 z final 0.022050843036230324823 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046896372823149949649 15.017057231514819193 y final 0.035604710285063144448 8.6484104942616308875 z final 0.022050843036230324823 5.6325962247463472465 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046896372823149949649 15.017057231514819193 y final 0.035604710285063144448 8.6484104942616308875 z final 0.022050843036230324823 5.6325962247463472465 xy final -1.1642589292260036471e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046896372823149949649 15.017057231514819193 y final 0.035604710285063144448 8.6484104942616308875 z final 0.022050843036230324823 5.6325962247463472465 xy final -1.1642589292260036471e-08 xz final 0.01915628392175770453 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046896372823149949649 15.017057231514819193 y final 0.035604710285063144448 8.6484104942616308875 z final 0.022050843036230324823 5.6325962247463472465 xy final -1.1642589292260036471e-08 xz final 0.01915628392175770453 yz final 1.7763314910226609956e-09 remap Changing box ... triclinic box = (0.046896373 0.03559582 0.022045337) to (15.017057 8.6462511 5.6311898) with tilt (-1.1639682e-08 0.019151501 1.775888e-09) triclinic box = (0.046896373 0.03560471 0.022045337) to (15.017057 8.6484105 5.6311898) with tilt (-1.1639682e-08 0.019151501 1.775888e-09) triclinic box = (0.046896373 0.03560471 0.022050843) to (15.017057 8.6484105 5.6325962) with tilt (-1.1639682e-08 0.019151501 1.775888e-09) triclinic box = (0.046896373 0.03560471 0.022050843) to (15.017057 8.6484105 5.6325962) with tilt (-1.1642589e-08 0.019151501 1.775888e-09) triclinic box = (0.046896373 0.03560471 0.022050843) to (15.017057 8.6484105 5.6325962) with tilt (-1.1642589e-08 0.019156284 1.775888e-09) triclinic box = (0.046896373 0.03560471 0.022050843) to (15.017057 8.6484105 5.6325962) with tilt (-1.1642589e-08 0.019156284 1.7763315e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275722 estimated absolute RMS force accuracy = 1.6502873e-05 estimated relative force accuracy = 1.1460611e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.0095847155 -13.516658 -4933.6043 -3465.258 -5934.2478 0.0050386694 -2082.3113 -0.0053314404 -13.516658 -4933.6043 -3465.258 -5934.2478 0.0050386694 -2082.3113 -0.0053314404 Loop time of 8.71e-07 on 1 procs for 0 steps with 72 atoms 344.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.71e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159528 ave 159528 max 159528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159528 Ave neighs/atom = 2215.6667 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 0.046908082279535259773 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046908082279535259773 15.02080680885102737 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046908082279535259773 15.02080680885102737 y final 0.035613600350053176147 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046908082279535259773 15.02080680885102737 y final 0.035613600350053176147 8.6505698976309854942 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046908082279535259773 15.02080680885102737 y final 0.035613600350053176147 8.6505698976309854942 z final 0.022056348864703791135 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046908082279535259773 15.02080680885102737 y final 0.035613600350053176147 8.6505698976309854942 z final 0.022056348864703791135 5.6340026158137002099 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046908082279535259773 15.02080680885102737 y final 0.035613600350053176147 8.6505698976309854942 z final 0.022056348864703791135 5.6340026158137002099 xy final -1.164549630581615878e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046908082279535259773 15.02080680885102737 y final 0.035613600350053176147 8.6505698976309854942 z final 0.022056348864703791135 5.6340026158137002099 xy final -1.164549630581615878e-08 xz final 0.019161067013873000348 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046908082279535259773 15.02080680885102737 y final 0.035613600350053176147 8.6505698976309854942 z final 0.022056348864703791135 5.6340026158137002099 xy final -1.164549630581615878e-08 xz final 0.019161067013873000348 yz final 1.7767750194848392399e-09 remap Changing box ... triclinic box = (0.046908082 0.03560471 0.022050843) to (15.020807 8.6484105 5.6325962) with tilt (-1.1642589e-08 0.019156284 1.7763315e-09) triclinic box = (0.046908082 0.0356136 0.022050843) to (15.020807 8.6505699 5.6325962) with tilt (-1.1642589e-08 0.019156284 1.7763315e-09) triclinic box = (0.046908082 0.0356136 0.022056349) to (15.020807 8.6505699 5.6340026) with tilt (-1.1642589e-08 0.019156284 1.7763315e-09) triclinic box = (0.046908082 0.0356136 0.022056349) to (15.020807 8.6505699 5.6340026) with tilt (-1.1645496e-08 0.019156284 1.7763315e-09) triclinic box = (0.046908082 0.0356136 0.022056349) to (15.020807 8.6505699 5.6340026) with tilt (-1.1645496e-08 0.019161067 1.7763315e-09) triclinic box = (0.046908082 0.0356136 0.022056349) to (15.020807 8.6505699 5.6340026) with tilt (-1.1645496e-08 0.019161067 1.776775e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275466 estimated absolute RMS force accuracy = 1.6501592e-05 estimated relative force accuracy = 1.1459721e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.011578525 -13.51663 -5850.5785 -4431.5242 -6955.0527 -0.002511051 -2082.6079 -0.0068717305 -13.51663 -5850.5785 -4431.5242 -6955.0527 -0.002511051 -2082.6079 -0.0068717305 Loop time of 9.62e-07 on 1 procs for 0 steps with 72 atoms 104.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159440 ave 159440 max 159440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159440 Ave neighs/atom = 2214.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046919791735920556019 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046919791735920556019 15.02455638618723377 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046919791735920556019 15.02455638618723377 y final 0.035622490415043200906 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046919791735920556019 15.02455638618723377 y final 0.035622490415043200906 8.6527293010003383245 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046919791735920556019 15.02455638618723377 y final 0.035622490415043200906 8.6527293010003383245 z final 0.022061854693177253978 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046919791735920556019 15.02455638618723377 y final 0.035622490415043200906 8.6527293010003383245 z final 0.022061854693177253978 5.6354090068810513969 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046919791735920556019 15.02455638618723377 y final 0.035622490415043200906 8.6527293010003383245 z final 0.022061854693177253978 5.6354090068810513969 xy final -1.1648403319372276126e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046919791735920556019 15.02455638618723377 y final 0.035622490415043200906 8.6527293010003383245 z final 0.022061854693177253978 5.6354090068810513969 xy final -1.1648403319372276126e-08 xz final 0.019165850105988296165 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046919791735920556019 15.02455638618723377 y final 0.035622490415043200906 8.6527293010003383245 z final 0.022061854693177253978 5.6354090068810513969 xy final -1.1648403319372276126e-08 xz final 0.019165850105988296165 yz final 1.7772185479470168637e-09 remap Changing box ... triclinic box = (0.046919792 0.0356136 0.022056349) to (15.024556 8.6505699 5.6340026) with tilt (-1.1645496e-08 0.019161067 1.776775e-09) triclinic box = (0.046919792 0.03562249 0.022056349) to (15.024556 8.6527293 5.6340026) with tilt (-1.1645496e-08 0.019161067 1.776775e-09) triclinic box = (0.046919792 0.03562249 0.022061855) to (15.024556 8.6527293 5.635409) with tilt (-1.1645496e-08 0.019161067 1.776775e-09) triclinic box = (0.046919792 0.03562249 0.022061855) to (15.024556 8.6527293 5.635409) with tilt (-1.1648403e-08 0.019161067 1.776775e-09) triclinic box = (0.046919792 0.03562249 0.022061855) to (15.024556 8.6527293 5.635409) with tilt (-1.1648403e-08 0.01916585 1.776775e-09) triclinic box = (0.046919792 0.03562249 0.022061855) to (15.024556 8.6527293 5.635409) with tilt (-1.1648403e-08 0.01916585 1.7772185e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1827521 estimated absolute RMS force accuracy = 1.6500315e-05 estimated relative force accuracy = 1.1458835e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.013569665 -13.516609 -6766.1165 -5397.6327 -7973.4841 -0.00061754941 -2082.1968 0.0056038444 -13.516609 -6766.1165 -5397.6327 -7973.4841 -0.00061754941 -2082.1968 0.0056038444 Loop time of 7.31e-07 on 1 procs for 0 steps with 72 atoms 273.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159352 ave 159352 max 159352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159352 Ave neighs/atom = 2213.2222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046931501192305866144 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046931501192305866144 15.028305963523443722 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046931501192305866144 15.028305963523443722 y final 0.035631380480033232605 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046931501192305866144 15.028305963523443722 y final 0.035631380480033232605 8.6548887043696929311 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046931501192305866144 15.028305963523443722 y final 0.035631380480033232605 8.6548887043696929311 z final 0.022067360521650723759 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046931501192305866144 15.028305963523443722 y final 0.035631380480033232605 8.6548887043696929311 z final 0.022067360521650723759 5.6368153979484043603 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046931501192305866144 15.028305963523443722 y final 0.035631380480033232605 8.6548887043696929311 z final 0.022067360521650723759 5.6368153979484043603 xy final -1.165131033292839678e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046931501192305866144 15.028305963523443722 y final 0.035631380480033232605 8.6548887043696929311 z final 0.022067360521650723759 5.6368153979484043603 xy final -1.165131033292839678e-08 xz final 0.019170633198103591982 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046931501192305866144 15.028305963523443722 y final 0.035631380480033232605 8.6548887043696929311 z final 0.022067360521650723759 5.6368153979484043603 xy final -1.165131033292839678e-08 xz final 0.019170633198103591982 yz final 1.7776620764091949012e-09 remap Changing box ... triclinic box = (0.046931501 0.03562249 0.022061855) to (15.028306 8.6527293 5.635409) with tilt (-1.1648403e-08 0.01916585 1.7772185e-09) triclinic box = (0.046931501 0.03563138 0.022061855) to (15.028306 8.6548887 5.635409) with tilt (-1.1648403e-08 0.01916585 1.7772185e-09) triclinic box = (0.046931501 0.03563138 0.022067361) to (15.028306 8.6548887 5.6368154) with tilt (-1.1648403e-08 0.01916585 1.7772185e-09) triclinic box = (0.046931501 0.03563138 0.022067361) to (15.028306 8.6548887 5.6368154) with tilt (-1.165131e-08 0.01916585 1.7772185e-09) triclinic box = (0.046931501 0.03563138 0.022067361) to (15.028306 8.6548887 5.6368154) with tilt (-1.165131e-08 0.019170633 1.7772185e-09) triclinic box = (0.046931501 0.03563138 0.022067361) to (15.028306 8.6548887 5.6368154) with tilt (-1.165131e-08 0.019170633 1.7776621e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274954 estimated absolute RMS force accuracy = 1.6499042e-05 estimated relative force accuracy = 1.1457951e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.015552493 -13.516564 -7678.1204 -6358.7892 -8987.0088 0.0078725557 -2082.7528 0.0020322635 -13.516564 -7678.1204 -6358.7892 -8987.0088 0.0078725557 -2082.7528 0.0020322635 Loop time of 7.31e-07 on 1 procs for 0 steps with 72 atoms 136.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159312 ave 159312 max 159312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159312 Ave neighs/atom = 2212.6667 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 0.046943210648691176268 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046943210648691176268 15.032055540859653675 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046943210648691176268 15.032055540859653675 y final 0.035640270545023264304 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046943210648691176268 15.032055540859653675 y final 0.035640270545023264304 8.6570481077390475377 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046943210648691176268 15.032055540859653675 y final 0.035640270545023264304 8.6570481077390475377 z final 0.022072866350124190071 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046943210648691176268 15.032055540859653675 y final 0.035640270545023264304 8.6570481077390475377 z final 0.022072866350124190071 5.6382217890157573237 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046943210648691176268 15.032055540859653675 y final 0.035640270545023264304 8.6570481077390475377 z final 0.022072866350124190071 5.6382217890157573237 xy final -1.1654217346484517435e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046943210648691176268 15.032055540859653675 y final 0.035640270545023264304 8.6570481077390475377 z final 0.022072866350124190071 5.6382217890157573237 xy final -1.1654217346484517435e-08 xz final 0.019175416290218887799 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046943210648691176268 15.032055540859653675 y final 0.035640270545023264304 8.6570481077390475377 z final 0.022072866350124190071 5.6382217890157573237 xy final -1.1654217346484517435e-08 xz final 0.019175416290218887799 yz final 1.7781056048713731455e-09 remap Changing box ... triclinic box = (0.046943211 0.03563138 0.022067361) to (15.032056 8.6548887 5.6368154) with tilt (-1.165131e-08 0.019170633 1.7776621e-09) triclinic box = (0.046943211 0.035640271 0.022067361) to (15.032056 8.6570481 5.6368154) with tilt (-1.165131e-08 0.019170633 1.7776621e-09) triclinic box = (0.046943211 0.035640271 0.022072866) to (15.032056 8.6570481 5.6382218) with tilt (-1.165131e-08 0.019170633 1.7776621e-09) triclinic box = (0.046943211 0.035640271 0.022072866) to (15.032056 8.6570481 5.6382218) with tilt (-1.1654217e-08 0.019170633 1.7776621e-09) triclinic box = (0.046943211 0.035640271 0.022072866) to (15.032056 8.6570481 5.6382218) with tilt (-1.1654217e-08 0.019175416 1.7776621e-09) triclinic box = (0.046943211 0.035640271 0.022072866) to (15.032056 8.6570481 5.6382218) with tilt (-1.1654217e-08 0.019175416 1.7781056e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274698 estimated absolute RMS force accuracy = 1.6497773e-05 estimated relative force accuracy = 1.1457069e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.017534654 -13.516527 -8588.5138 -7316.9456 -9999.1178 -0.016940641 -2082.2562 0.013612692 -13.516527 -8588.5138 -7316.9456 -9999.1178 -0.016940641 -2082.2562 0.013612692 Loop time of 1.142e-06 on 1 procs for 0 steps with 72 atoms 175.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.142e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159272 ave 159272 max 159272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159272 Ave neighs/atom = 2212.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046954920105076472514 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046954920105076472514 15.035805118195860075 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046954920105076472514 15.035805118195860075 y final 0.035649160610013289063 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046954920105076472514 15.035805118195860075 y final 0.035649160610013289063 8.659207511108400368 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046954920105076472514 15.035805118195860075 y final 0.035649160610013289063 8.659207511108400368 z final 0.022078372178597652914 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046954920105076472514 15.035805118195860075 y final 0.035649160610013289063 8.659207511108400368 z final 0.022078372178597652914 5.6396281800831085107 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046954920105076472514 15.035805118195860075 y final 0.035649160610013289063 8.659207511108400368 z final 0.022078372178597652914 5.6396281800831085107 xy final -1.1657124360040636435e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046954920105076472514 15.035805118195860075 y final 0.035649160610013289063 8.659207511108400368 z final 0.022078372178597652914 5.6396281800831085107 xy final -1.1657124360040636435e-08 xz final 0.019180199382334180147 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046954920105076472514 15.035805118195860075 y final 0.035649160610013289063 8.659207511108400368 z final 0.022078372178597652914 5.6396281800831085107 xy final -1.1657124360040636435e-08 xz final 0.019180199382334180147 yz final 1.7785491333335507693e-09 remap Changing box ... triclinic box = (0.04695492 0.035640271 0.022072866) to (15.035805 8.6570481 5.6382218) with tilt (-1.1654217e-08 0.019175416 1.7781056e-09) triclinic box = (0.04695492 0.035649161 0.022072866) to (15.035805 8.6592075 5.6382218) with tilt (-1.1654217e-08 0.019175416 1.7781056e-09) triclinic box = (0.04695492 0.035649161 0.022078372) to (15.035805 8.6592075 5.6396282) with tilt (-1.1654217e-08 0.019175416 1.7781056e-09) triclinic box = (0.04695492 0.035649161 0.022078372) to (15.035805 8.6592075 5.6396282) with tilt (-1.1657124e-08 0.019175416 1.7781056e-09) triclinic box = (0.04695492 0.035649161 0.022078372) to (15.035805 8.6592075 5.6396282) with tilt (-1.1657124e-08 0.019180199 1.7781056e-09) triclinic box = (0.04695492 0.035649161 0.022078372) to (15.035805 8.6592075 5.6396282) with tilt (-1.1657124e-08 0.019180199 1.7785491e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274442 estimated absolute RMS force accuracy = 1.6496508e-05 estimated relative force accuracy = 1.1456191e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.019506759 -13.516493 -9496.221 -8275.281 -11008.661 -0.00097845897 -2082.06 -0.0087385277 -13.516493 -9496.221 -8275.281 -11008.661 -0.00097845897 -2082.06 -0.0087385277 Loop time of 1.122e-06 on 1 procs for 0 steps with 72 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.122e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159176 ave 159176 max 159176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159176 Ave neighs/atom = 2210.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046966629561461782638 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046966629561461782638 15.039554695532070028 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046966629561461782638 15.039554695532070028 y final 0.035658050675003320762 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046966629561461782638 15.039554695532070028 y final 0.035658050675003320762 8.6613669144777549747 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046966629561461782638 15.039554695532070028 y final 0.035658050675003320762 8.6613669144777549747 z final 0.022083878007071119226 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046966629561461782638 15.039554695532070028 y final 0.035658050675003320762 8.6613669144777549747 z final 0.022083878007071119226 5.6410345711504614741 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046966629561461782638 15.039554695532070028 y final 0.035658050675003320762 8.6613669144777549747 z final 0.022083878007071119226 5.6410345711504614741 xy final -1.1660031373596757089e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046966629561461782638 15.039554695532070028 y final 0.035658050675003320762 8.6613669144777549747 z final 0.022083878007071119226 5.6410345711504614741 xy final -1.1660031373596757089e-08 xz final 0.019184982474449479434 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046966629561461782638 15.039554695532070028 y final 0.035658050675003320762 8.6613669144777549747 z final 0.022083878007071119226 5.6410345711504614741 xy final -1.1660031373596757089e-08 xz final 0.019184982474449479434 yz final 1.7789926617957288068e-09 remap Changing box ... triclinic box = (0.04696663 0.035649161 0.022078372) to (15.039555 8.6592075 5.6396282) with tilt (-1.1657124e-08 0.019180199 1.7785491e-09) triclinic box = (0.04696663 0.035658051 0.022078372) to (15.039555 8.6613669 5.6396282) with tilt (-1.1657124e-08 0.019180199 1.7785491e-09) triclinic box = (0.04696663 0.035658051 0.022083878) to (15.039555 8.6613669 5.6410346) with tilt (-1.1657124e-08 0.019180199 1.7785491e-09) triclinic box = (0.04696663 0.035658051 0.022083878) to (15.039555 8.6613669 5.6410346) with tilt (-1.1660031e-08 0.019180199 1.7785491e-09) triclinic box = (0.04696663 0.035658051 0.022083878) to (15.039555 8.6613669 5.6410346) with tilt (-1.1660031e-08 0.019184982 1.7785491e-09) triclinic box = (0.04696663 0.035658051 0.022083878) to (15.039555 8.6613669 5.6410346) with tilt (-1.1660031e-08 0.019184982 1.7789927e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274186 estimated absolute RMS force accuracy = 1.6495248e-05 estimated relative force accuracy = 1.1455315e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.021474225 -13.516438 -10399.257 -9226.7495 -12012.656 -0.00027174472 -2082.0644 -0.0025498337 -13.516438 -10399.257 -9226.7495 -12012.656 -0.00027174472 -2082.0644 -0.0025498337 Loop time of 8.62e-07 on 1 procs for 0 steps with 72 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.62e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159136 ave 159136 max 159136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159136 Ave neighs/atom = 2210.2222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046978339017847085823 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046978339017847085823 15.043304272868276428 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046978339017847085823 15.043304272868276428 y final 0.035666940739993338583 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046978339017847085823 15.043304272868276428 y final 0.035666940739993338583 8.6635263178471060286 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046978339017847085823 15.043304272868276428 y final 0.035666940739993338583 8.6635263178471060286 z final 0.022089383835544582069 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046978339017847085823 15.043304272868276428 y final 0.035666940739993338583 8.6635263178471060286 z final 0.022089383835544582069 5.6424409622178135493 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046978339017847085823 15.043304272868276428 y final 0.035666940739993338583 8.6635263178471060286 z final 0.022089383835544582069 5.6424409622178135493 xy final -1.1662938387152874435e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046978339017847085823 15.043304272868276428 y final 0.035666940739993338583 8.6635263178471060286 z final 0.022089383835544582069 5.6424409622178135493 xy final -1.1662938387152874435e-08 xz final 0.019189765566564771782 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046978339017847085823 15.043304272868276428 y final 0.035666940739993338583 8.6635263178471060286 z final 0.022089383835544582069 5.6424409622178135493 xy final -1.1662938387152874435e-08 xz final 0.019189765566564771782 yz final 1.7794361902579066375e-09 remap Changing box ... triclinic box = (0.046978339 0.035658051 0.022083878) to (15.043304 8.6613669 5.6410346) with tilt (-1.1660031e-08 0.019184982 1.7789927e-09) triclinic box = (0.046978339 0.035666941 0.022083878) to (15.043304 8.6635263 5.6410346) with tilt (-1.1660031e-08 0.019184982 1.7789927e-09) triclinic box = (0.046978339 0.035666941 0.022089384) to (15.043304 8.6635263 5.642441) with tilt (-1.1660031e-08 0.019184982 1.7789927e-09) triclinic box = (0.046978339 0.035666941 0.022089384) to (15.043304 8.6635263 5.642441) with tilt (-1.1662938e-08 0.019184982 1.7789927e-09) triclinic box = (0.046978339 0.035666941 0.022089384) to (15.043304 8.6635263 5.642441) with tilt (-1.1662938e-08 0.019189766 1.7789927e-09) triclinic box = (0.046978339 0.035666941 0.022089384) to (15.043304 8.6635263 5.642441) with tilt (-1.1662938e-08 0.019189766 1.7794362e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1827393 estimated absolute RMS force accuracy = 1.6493991e-05 estimated relative force accuracy = 1.1454443e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.023446453 -13.516386 -11301.002 -10176.838 -13015.259 -0.00077910034 -2082.1479 2.6973613e-05 -13.516386 -11301.002 -10176.838 -13015.259 -0.00077910034 -2082.1479 2.6973613e-05 Loop time of 6.51e-07 on 1 procs for 0 steps with 72 atoms 153.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159056 ave 159056 max 159056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159056 Ave neighs/atom = 2209.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046990048474232395948 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046990048474232395948 15.04705385020448638 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046990048474232395948 15.04705385020448638 y final 0.035675830804983370281 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046990048474232395948 15.04705385020448638 y final 0.035675830804983370281 8.6656857212164606352 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046990048474232395948 15.04705385020448638 y final 0.035675830804983370281 8.6656857212164606352 z final 0.02209488966401805185 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046990048474232395948 15.04705385020448638 y final 0.035675830804983370281 8.6656857212164606352 z final 0.02209488966401805185 5.6438473532851665126 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046990048474232395948 15.04705385020448638 y final 0.035675830804983370281 8.6656857212164606352 z final 0.02209488966401805185 5.6438473532851665126 xy final -1.1665845400708996744e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046990048474232395948 15.04705385020448638 y final 0.035675830804983370281 8.6656857212164606352 z final 0.02209488966401805185 5.6438473532851665126 xy final -1.1665845400708996744e-08 xz final 0.019194548658680067599 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.046990048474232395948 15.04705385020448638 y final 0.035675830804983370281 8.6656857212164606352 z final 0.02209488966401805185 5.6438473532851665126 xy final -1.1665845400708996744e-08 xz final 0.019194548658680067599 yz final 1.7798797187200846749e-09 remap Changing box ... triclinic box = (0.046990048 0.035666941 0.022089384) to (15.047054 8.6635263 5.642441) with tilt (-1.1662938e-08 0.019189766 1.7794362e-09) triclinic box = (0.046990048 0.035675831 0.022089384) to (15.047054 8.6656857 5.642441) with tilt (-1.1662938e-08 0.019189766 1.7794362e-09) triclinic box = (0.046990048 0.035675831 0.02209489) to (15.047054 8.6656857 5.6438474) with tilt (-1.1662938e-08 0.019189766 1.7794362e-09) triclinic box = (0.046990048 0.035675831 0.02209489) to (15.047054 8.6656857 5.6438474) with tilt (-1.1665845e-08 0.019189766 1.7794362e-09) triclinic box = (0.046990048 0.035675831 0.02209489) to (15.047054 8.6656857 5.6438474) with tilt (-1.1665845e-08 0.019194549 1.7794362e-09) triclinic box = (0.046990048 0.035675831 0.02209489) to (15.047054 8.6656857 5.6438474) with tilt (-1.1665845e-08 0.019194549 1.7798797e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273675 estimated absolute RMS force accuracy = 1.6492738e-05 estimated relative force accuracy = 1.1453573e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.025407372 -13.516334 -12200.815 -11125.319 -14015.007 0.0096410841 -2082.269 0.0091040242 -13.516334 -12200.815 -11125.319 -14015.007 0.0096410841 -2082.269 0.0091040242 Loop time of 6.11e-07 on 1 procs for 0 steps with 72 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158968 ave 158968 max 158968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158968 Ave neighs/atom = 2207.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047001757930617706072 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047001757930617706072 15.050803427540696333 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047001757930617706072 15.050803427540696333 y final 0.03568472086997340198 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047001757930617706072 15.050803427540696333 y final 0.03568472086997340198 8.6678451245858152419 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047001757930617706072 15.050803427540696333 y final 0.03568472086997340198 8.6678451245858152419 z final 0.022100395492491518162 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047001757930617706072 15.050803427540696333 y final 0.03568472086997340198 8.6678451245858152419 z final 0.022100395492491518162 5.6452537443525185878 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047001757930617706072 15.050803427540696333 y final 0.03568472086997340198 8.6678451245858152419 z final 0.022100395492491518162 5.6452537443525185878 xy final -1.1668752414265117398e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047001757930617706072 15.050803427540696333 y final 0.03568472086997340198 8.6678451245858152419 z final 0.022100395492491518162 5.6452537443525185878 xy final -1.1668752414265117398e-08 xz final 0.019199331750795363416 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047001757930617706072 15.050803427540696333 y final 0.03568472086997340198 8.6678451245858152419 z final 0.022100395492491518162 5.6452537443525185878 xy final -1.1668752414265117398e-08 xz final 0.019199331750795363416 yz final 1.7803232471822627124e-09 remap Changing box ... triclinic box = (0.047001758 0.035675831 0.02209489) to (15.050803 8.6656857 5.6438474) with tilt (-1.1665845e-08 0.019194549 1.7798797e-09) triclinic box = (0.047001758 0.035684721 0.02209489) to (15.050803 8.6678451 5.6438474) with tilt (-1.1665845e-08 0.019194549 1.7798797e-09) triclinic box = (0.047001758 0.035684721 0.022100395) to (15.050803 8.6678451 5.6452537) with tilt (-1.1665845e-08 0.019194549 1.7798797e-09) triclinic box = (0.047001758 0.035684721 0.022100395) to (15.050803 8.6678451 5.6452537) with tilt (-1.1668752e-08 0.019194549 1.7798797e-09) triclinic box = (0.047001758 0.035684721 0.022100395) to (15.050803 8.6678451 5.6452537) with tilt (-1.1668752e-08 0.019199332 1.7798797e-09) triclinic box = (0.047001758 0.035684721 0.022100395) to (15.050803 8.6678451 5.6452537) with tilt (-1.1668752e-08 0.019199332 1.7803232e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273419 estimated absolute RMS force accuracy = 1.649149e-05 estimated relative force accuracy = 1.1452706e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.027359463 -13.516271 -13094.118 -12069.196 -15011.115 0.0063616639 -2081.7858 0.0045743714 -13.516271 -13094.118 -12069.196 -15011.115 0.0063616639 -2081.7858 0.0045743714 Loop time of 6.71e-07 on 1 procs for 0 steps with 72 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158904 ave 158904 max 158904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158904 Ave neighs/atom = 2207 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 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 0.047013467387003002318 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047013467387003002318 15.054553004876902733 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047013467387003002318 15.054553004876902733 y final 0.03569361093496342674 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047013467387003002318 15.054553004876902733 y final 0.03569361093496342674 8.6700045279551680721 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047013467387003002318 15.054553004876902733 y final 0.03569361093496342674 8.6700045279551680721 z final 0.022105901320964981005 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047013467387003002318 15.054553004876902733 y final 0.03569361093496342674 8.6700045279551680721 z final 0.022105901320964981005 5.646660135419870663 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047013467387003002318 15.054553004876902733 y final 0.03569361093496342674 8.6700045279551680721 z final 0.022105901320964981005 5.646660135419870663 xy final -1.1671659427821234744e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047013467387003002318 15.054553004876902733 y final 0.03569361093496342674 8.6700045279551680721 z final 0.022105901320964981005 5.646660135419870663 xy final -1.1671659427821234744e-08 xz final 0.019204114842910655764 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047013467387003002318 15.054553004876902733 y final 0.03569361093496342674 8.6700045279551680721 z final 0.022105901320964981005 5.646660135419870663 xy final -1.1671659427821234744e-08 xz final 0.019204114842910655764 yz final 1.7807667756444403363e-09 remap Changing box ... triclinic box = (0.047013467 0.035684721 0.022100395) to (15.054553 8.6678451 5.6452537) with tilt (-1.1668752e-08 0.019199332 1.7803232e-09) triclinic box = (0.047013467 0.035693611 0.022100395) to (15.054553 8.6700045 5.6452537) with tilt (-1.1668752e-08 0.019199332 1.7803232e-09) triclinic box = (0.047013467 0.035693611 0.022105901) to (15.054553 8.6700045 5.6466601) with tilt (-1.1668752e-08 0.019199332 1.7803232e-09) triclinic box = (0.047013467 0.035693611 0.022105901) to (15.054553 8.6700045 5.6466601) with tilt (-1.1671659e-08 0.019199332 1.7803232e-09) triclinic box = (0.047013467 0.035693611 0.022105901) to (15.054553 8.6700045 5.6466601) with tilt (-1.1671659e-08 0.019204115 1.7803232e-09) triclinic box = (0.047013467 0.035693611 0.022105901) to (15.054553 8.6700045 5.6466601) with tilt (-1.1671659e-08 0.019204115 1.7807668e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273163 estimated absolute RMS force accuracy = 1.6490245e-05 estimated relative force accuracy = 1.1451842e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.029308701 -13.516204 -13987.601 -13010.45 -16003.465 0.0011790601 -2081.8201 -0.0035359181 -13.516204 -13987.601 -13010.45 -16003.465 0.0011790601 -2081.8201 -0.0035359181 Loop time of 9.42e-07 on 1 procs for 0 steps with 72 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.42e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158864 ave 158864 max 158864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158864 Ave neighs/atom = 2206.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047025176843388312442 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047025176843388312442 15.058302582213110909 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047025176843388312442 15.058302582213110909 y final 0.035702500999953458438 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047025176843388312442 15.058302582213110909 y final 0.035702500999953458438 8.6721639313245226788 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047025176843388312442 15.058302582213110909 y final 0.035702500999953458438 8.6721639313245226788 z final 0.022111407149438447317 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047025176843388312442 15.058302582213110909 y final 0.035702500999953458438 8.6721639313245226788 z final 0.022111407149438447317 5.6480665264872236264 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047025176843388312442 15.058302582213110909 y final 0.035702500999953458438 8.6721639313245226788 z final 0.022111407149438447317 5.6480665264872236264 xy final -1.1674566441377355398e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047025176843388312442 15.058302582213110909 y final 0.035702500999953458438 8.6721639313245226788 z final 0.022111407149438447317 5.6480665264872236264 xy final -1.1674566441377355398e-08 xz final 0.01920889793502595505 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047025176843388312442 15.058302582213110909 y final 0.035702500999953458438 8.6721639313245226788 z final 0.022111407149438447317 5.6480665264872236264 xy final -1.1674566441377355398e-08 xz final 0.01920889793502595505 yz final 1.7812103041066185805e-09 remap Changing box ... triclinic box = (0.047025177 0.035693611 0.022105901) to (15.058303 8.6700045 5.6466601) with tilt (-1.1671659e-08 0.019204115 1.7807668e-09) triclinic box = (0.047025177 0.035702501 0.022105901) to (15.058303 8.6721639 5.6466601) with tilt (-1.1671659e-08 0.019204115 1.7807668e-09) triclinic box = (0.047025177 0.035702501 0.022111407) to (15.058303 8.6721639 5.6480665) with tilt (-1.1671659e-08 0.019204115 1.7807668e-09) triclinic box = (0.047025177 0.035702501 0.022111407) to (15.058303 8.6721639 5.6480665) with tilt (-1.1674566e-08 0.019204115 1.7807668e-09) triclinic box = (0.047025177 0.035702501 0.022111407) to (15.058303 8.6721639 5.6480665) with tilt (-1.1674566e-08 0.019208898 1.7807668e-09) triclinic box = (0.047025177 0.035702501 0.022111407) to (15.058303 8.6721639 5.6480665) with tilt (-1.1674566e-08 0.019208898 1.7812103e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272908 estimated absolute RMS force accuracy = 1.6489005e-05 estimated relative force accuracy = 1.145098e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.031261873 -13.516134 -14879.003 -13948.873 -16993.147 -0.0072226582 -2082.1382 0.0004904996 -13.516134 -14879.003 -13948.873 -16993.147 -0.0072226582 -2082.1382 0.0004904996 Loop time of 9.22e-07 on 1 procs for 0 steps with 72 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.22e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158784 ave 158784 max 158784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158784 Ave neighs/atom = 2205.3333 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 0.047036886299773622566 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047036886299773622566 15.062052159549320862 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047036886299773622566 15.062052159549320862 y final 0.035711391064943490137 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047036886299773622566 15.062052159549320862 y final 0.035711391064943490137 8.6743233346938772854 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047036886299773622566 15.062052159549320862 y final 0.035711391064943490137 8.6743233346938772854 z final 0.022116912977911917099 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047036886299773622566 15.062052159549320862 y final 0.035711391064943490137 8.6743233346938772854 z final 0.022116912977911917099 5.6494729175545765898 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047036886299773622566 15.062052159549320862 y final 0.035711391064943490137 8.6743233346938772854 z final 0.022116912977911917099 5.6494729175545765898 xy final -1.1677473454933476053e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047036886299773622566 15.062052159549320862 y final 0.035711391064943490137 8.6743233346938772854 z final 0.022116912977911917099 5.6494729175545765898 xy final -1.1677473454933476053e-08 xz final 0.019213681027141250868 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047036886299773622566 15.062052159549320862 y final 0.035711391064943490137 8.6743233346938772854 z final 0.022116912977911917099 5.6494729175545765898 xy final -1.1677473454933476053e-08 xz final 0.019213681027141250868 yz final 1.781653832568796618e-09 remap Changing box ... triclinic box = (0.047036886 0.035702501 0.022111407) to (15.062052 8.6721639 5.6480665) with tilt (-1.1674566e-08 0.019208898 1.7812103e-09) triclinic box = (0.047036886 0.035711391 0.022111407) to (15.062052 8.6743233 5.6480665) with tilt (-1.1674566e-08 0.019208898 1.7812103e-09) triclinic box = (0.047036886 0.035711391 0.022116913) to (15.062052 8.6743233 5.6494729) with tilt (-1.1674566e-08 0.019208898 1.7812103e-09) triclinic box = (0.047036886 0.035711391 0.022116913) to (15.062052 8.6743233 5.6494729) with tilt (-1.1677473e-08 0.019208898 1.7812103e-09) triclinic box = (0.047036886 0.035711391 0.022116913) to (15.062052 8.6743233 5.6494729) with tilt (-1.1677473e-08 0.019213681 1.7812103e-09) triclinic box = (0.047036886 0.035711391 0.022116913) to (15.062052 8.6743233 5.6494729) with tilt (-1.1677473e-08 0.019213681 1.7816538e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272652 estimated absolute RMS force accuracy = 1.6487769e-05 estimated relative force accuracy = 1.1450122e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.033206324 -13.516061 -15766.793 -14885.687 -17980.685 -0.0070511683 -2082.7377 -0.0058386137 -13.516061 -15766.793 -14885.687 -17980.685 -0.0070511683 -2082.7377 -0.0058386137 Loop time of 6.92e-07 on 1 procs for 0 steps with 72 atoms 144.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158684 ave 158684 max 158684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158684 Ave neighs/atom = 2203.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047048595756158925751 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047048595756158925751 15.065801736885527262 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047048595756158925751 15.065801736885527262 y final 0.035720281129933514896 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047048595756158925751 15.065801736885527262 y final 0.035720281129933514896 8.6764827380632301157 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047048595756158925751 15.065801736885527262 y final 0.035720281129933514896 8.6764827380632301157 z final 0.022122418806385379941 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047048595756158925751 15.065801736885527262 y final 0.035720281129933514896 8.6764827380632301157 z final 0.022122418806385379941 5.6508793086219277768 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047048595756158925751 15.065801736885527262 y final 0.035720281129933514896 8.6764827380632301157 z final 0.022122418806385379941 5.6508793086219277768 xy final -1.1680380468489595053e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047048595756158925751 15.065801736885527262 y final 0.035720281129933514896 8.6764827380632301157 z final 0.022122418806385379941 5.6508793086219277768 xy final -1.1680380468489595053e-08 xz final 0.019218464119256543216 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047048595756158925751 15.065801736885527262 y final 0.035720281129933514896 8.6764827380632301157 z final 0.022122418806385379941 5.6508793086219277768 xy final -1.1680380468489595053e-08 xz final 0.019218464119256543216 yz final 1.7820973610309742419e-09 remap Changing box ... triclinic box = (0.047048596 0.035711391 0.022116913) to (15.065802 8.6743233 5.6494729) with tilt (-1.1677473e-08 0.019213681 1.7816538e-09) triclinic box = (0.047048596 0.035720281 0.022116913) to (15.065802 8.6764827 5.6494729) with tilt (-1.1677473e-08 0.019213681 1.7816538e-09) triclinic box = (0.047048596 0.035720281 0.022122419) to (15.065802 8.6764827 5.6508793) with tilt (-1.1677473e-08 0.019213681 1.7816538e-09) triclinic box = (0.047048596 0.035720281 0.022122419) to (15.065802 8.6764827 5.6508793) with tilt (-1.168038e-08 0.019213681 1.7816538e-09) triclinic box = (0.047048596 0.035720281 0.022122419) to (15.065802 8.6764827 5.6508793) with tilt (-1.168038e-08 0.019218464 1.7816538e-09) triclinic box = (0.047048596 0.035720281 0.022122419) to (15.065802 8.6764827 5.6508793) with tilt (-1.168038e-08 0.019218464 1.7820974e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272397 estimated absolute RMS force accuracy = 1.6486538e-05 estimated relative force accuracy = 1.1449267e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.035134251 -13.515983 -16649.235 -15817.138 -18964.278 0.0026145546 -2081.572 -0.011222132 -13.515983 -16649.235 -15817.138 -18964.278 0.0026145546 -2081.572 -0.011222132 Loop time of 7.72e-07 on 1 procs for 0 steps with 72 atoms 388.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158596 ave 158596 max 158596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158596 Ave neighs/atom = 2202.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047060305212544235876 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047060305212544235876 15.069551314221737215 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047060305212544235876 15.069551314221737215 y final 0.035729171194923546595 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047060305212544235876 15.069551314221737215 y final 0.035729171194923546595 8.6786421414325847223 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047060305212544235876 15.069551314221737215 y final 0.035729171194923546595 8.6786421414325847223 z final 0.022127924634858846253 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047060305212544235876 15.069551314221737215 y final 0.035729171194923546595 8.6786421414325847223 z final 0.022127924634858846253 5.6522856996892807402 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047060305212544235876 15.069551314221737215 y final 0.035729171194923546595 8.6786421414325847223 z final 0.022127924634858846253 5.6522856996892807402 xy final -1.1683287482045715707e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047060305212544235876 15.069551314221737215 y final 0.035729171194923546595 8.6786421414325847223 z final 0.022127924634858846253 5.6522856996892807402 xy final -1.1683287482045715707e-08 xz final 0.019223247211371839033 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047060305212544235876 15.069551314221737215 y final 0.035729171194923546595 8.6786421414325847223 z final 0.022127924634858846253 5.6522856996892807402 xy final -1.1683287482045715707e-08 xz final 0.019223247211371839033 yz final 1.7825408894931524862e-09 remap Changing box ... triclinic box = (0.047060305 0.035720281 0.022122419) to (15.069551 8.6764827 5.6508793) with tilt (-1.168038e-08 0.019218464 1.7820974e-09) triclinic box = (0.047060305 0.035729171 0.022122419) to (15.069551 8.6786421 5.6508793) with tilt (-1.168038e-08 0.019218464 1.7820974e-09) triclinic box = (0.047060305 0.035729171 0.022127925) to (15.069551 8.6786421 5.6522857) with tilt (-1.168038e-08 0.019218464 1.7820974e-09) triclinic box = (0.047060305 0.035729171 0.022127925) to (15.069551 8.6786421 5.6522857) with tilt (-1.1683287e-08 0.019218464 1.7820974e-09) triclinic box = (0.047060305 0.035729171 0.022127925) to (15.069551 8.6786421 5.6522857) with tilt (-1.1683287e-08 0.019223247 1.7820974e-09) triclinic box = (0.047060305 0.035729171 0.022127925) to (15.069551 8.6786421 5.6522857) with tilt (-1.1683287e-08 0.019223247 1.7825409e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272142 estimated absolute RMS force accuracy = 1.6485311e-05 estimated relative force accuracy = 1.1448415e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.037072663 -13.515896 -17531.592 -16747.32 -19944.776 0.0030797974 -2082.2062 0.0020544311 -13.515896 -17531.592 -16747.32 -19944.776 0.0030797974 -2082.2062 0.0020544311 Loop time of 1.082e-06 on 1 procs for 0 steps with 72 atoms 277.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.082e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158508 ave 158508 max 158508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158508 Ave neighs/atom = 2201.5 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 0.047072014668929532122 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047072014668929532122 15.073300891557943615 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047072014668929532122 15.073300891557943615 y final 0.035738061259913571355 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047072014668929532122 15.073300891557943615 y final 0.035738061259913571355 8.6808015448019357763 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047072014668929532122 15.073300891557943615 y final 0.035738061259913571355 8.6808015448019357763 z final 0.022133430463332309096 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047072014668929532122 15.073300891557943615 y final 0.035738061259913571355 8.6808015448019357763 z final 0.022133430463332309096 5.6536920907566328154 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047072014668929532122 15.073300891557943615 y final 0.035738061259913571355 8.6808015448019357763 z final 0.022133430463332309096 5.6536920907566328154 xy final -1.1686194495601834708e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047072014668929532122 15.073300891557943615 y final 0.035738061259913571355 8.6808015448019357763 z final 0.022133430463332309096 5.6536920907566328154 xy final -1.1686194495601834708e-08 xz final 0.019228030303487131381 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047072014668929532122 15.073300891557943615 y final 0.035738061259913571355 8.6808015448019357763 z final 0.022133430463332309096 5.6536920907566328154 xy final -1.1686194495601834708e-08 xz final 0.019228030303487131381 yz final 1.78298441795533011e-09 remap Changing box ... triclinic box = (0.047072015 0.035729171 0.022127925) to (15.073301 8.6786421 5.6522857) with tilt (-1.1683287e-08 0.019223247 1.7825409e-09) triclinic box = (0.047072015 0.035738061 0.022127925) to (15.073301 8.6808015 5.6522857) with tilt (-1.1683287e-08 0.019223247 1.7825409e-09) triclinic box = (0.047072015 0.035738061 0.02213343) to (15.073301 8.6808015 5.6536921) with tilt (-1.1683287e-08 0.019223247 1.7825409e-09) triclinic box = (0.047072015 0.035738061 0.02213343) to (15.073301 8.6808015 5.6536921) with tilt (-1.1686194e-08 0.019223247 1.7825409e-09) triclinic box = (0.047072015 0.035738061 0.02213343) to (15.073301 8.6808015 5.6536921) with tilt (-1.1686194e-08 0.01922803 1.7825409e-09) triclinic box = (0.047072015 0.035738061 0.02213343) to (15.073301 8.6808015 5.6536921) with tilt (-1.1686194e-08 0.01922803 1.7829844e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18271886 estimated absolute RMS force accuracy = 1.6484088e-05 estimated relative force accuracy = 1.1447565e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.039006891 -13.515808 -18411.456 -17675.13 -20922.958 0.013885779 -2082.7178 0.0025992358 -13.515808 -18411.456 -17675.13 -20922.958 0.013885779 -2082.7178 0.0025992358 Loop time of 1.273e-06 on 1 procs for 0 steps with 72 atoms 157.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.273e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158372 ave 158372 max 158372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158372 Ave neighs/atom = 2199.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 112.84770524527745295 found at scale 1 at step number 0 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0.046837825541223419845 $(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 0.046837825541223419845 14.998309344833776535 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 0.046837825541223419845 14.998309344833776535 y final 0.035560259960113006772 $(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 0.046837825541223419845 14.998309344833776535 y final 0.035560259960113006772 8.6376134774148631834 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 0.046837825541223419845 14.998309344833776535 y final 0.035560259960113006772 8.6376134774148631834 z final 0.022023313893862996732 $(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 0.046837825541223419845 14.998309344833776535 y final 0.035560259960113006772 8.6376134774148631834 z final 0.022023313893862996732 5.6255642694095850942 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 0.046837825541223419845 14.998309344833776535 y final 0.035560259960113006772 8.6376134774148631834 z final 0.022023313893862996732 5.6255642694095850942 xy final -1.1628054224479438162e-08 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0.046837825541223419845 14.998309344833776535 y final 0.035560259960113006772 8.6376134774148631834 z final 0.022023313893862996732 5.6255642694095850942 xy final -1.1628054224479438162e-08 xz final 0.019132368461181228914 yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0.046837825541223419845 14.998309344833776535 y final 0.035560259960113006772 8.6376134774148631834 z final 0.022023313893862996732 5.6255642694095850942 xy final -1.1628054224479438162e-08 xz final 0.019132368461181228914 yz final 1.7741138487117714287e-09 remap Changing box ... triclinic box = (0.046837826 0.035738061 0.02213343) to (14.998309 8.6808015 5.6536921) with tilt (-1.1686194e-08 0.01922803 1.7829844e-09) triclinic box = (0.046837826 0.03556026 0.02213343) to (14.998309 8.6376135 5.6536921) with tilt (-1.1686194e-08 0.01922803 1.7829844e-09) triclinic box = (0.046837826 0.03556026 0.022023314) to (14.998309 8.6376135 5.6255643) with tilt (-1.1686194e-08 0.01922803 1.7829844e-09) triclinic box = (0.046837826 0.03556026 0.022023314) to (14.998309 8.6376135 5.6255643) with tilt (-1.1628054e-08 0.01922803 1.7829844e-09) triclinic box = (0.046837826 0.03556026 0.022023314) to (14.998309 8.6376135 5.6255643) with tilt (-1.1628054e-08 0.019132368 1.7829844e-09) triclinic box = (0.046837826 0.03556026 0.022023314) to (14.998309 8.6376135 5.6255643) with tilt (-1.1628054e-08 0.019132368 1.7741138e-09) # 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) = 0.18277004 estimated absolute RMS force accuracy = 1.6509334e-05 estimated relative force accuracy = 1.1465098e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 13.84 | 13.84 | 13.84 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0 -13.516712 -297.87735 1418.8367 -782.41623 0.004499059 -2081.8195 0.0081299278 -13.516712 -297.87735 1418.8367 -782.41623 0.004499059 -2081.8195 0.0081299278 193 0 -13.516733 -260.20095 995.61093 -563.14373 0.0016067904 -687.29828 0.0038330903 -13.516733 -260.20095 995.61093 -563.14373 0.0016067904 -687.29828 0.0038330903 Loop time of 0.0982341 on 1 procs for 8 steps with 72 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.516711807015 -13.5167334065466 -13.5167334065466 Force two-norm initial, final = 2.6063738 0.97947535 Force max component initial, final = 2.4988196 0.82524097 Final line search alpha, max atom move = 4.7334659e-07 3.90625e-07 Iterations, force evaluations = 8 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091568 | 0.091568 | 0.091568 | 0.0 | 93.21 Bond | 1.8195e-05 | 1.8195e-05 | 1.8195e-05 | 0.0 | 0.02 Kspace | 0.00070231 | 0.00070231 | 0.00070231 | 0.0 | 0.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023906 | 0.0023906 | 0.0023906 | 0.0 | 2.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8373e-05 | 1.8373e-05 | 1.8373e-05 | 0.0 | 0.02 Other | | 0.003537 | | | 3.60 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159920 ave 159920 max 159920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159920 Ave neighs/atom = 2221.1111 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) = 0.18276987 estimated absolute RMS force accuracy = 1.6509408e-05 estimated relative force accuracy = 1.1465149e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 193 0.012800002 -13.516733 -260.52623 995.37433 -563.26008 0.0016026146 -687.45248 0.0038279828 -13.516733 -260.52623 995.37433 -563.26008 0.0016026146 -687.45248 0.0038279828 231 0.0020230982 -13.516732 -279.78743 1118.076 -743.60392 -0.0026463258 -894.29705 0.0015815246 -13.516732 -279.78743 1118.076 -743.60392 -0.0026463258 -894.29705 0.0015815246 Loop time of 0.222991 on 1 procs for 38 steps with 72 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.5167334065717 -13.5167328482163 -13.5167322752068 Force two-norm initial, final = 0.088819681 0.0093493184 Force max component initial, final = 0.012800002 0.0020230982 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 38 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21509 | 0.21509 | 0.21509 | 0.0 | 96.46 Bond | 3.8469e-05 | 3.8469e-05 | 3.8469e-05 | 0.0 | 0.02 Kspace | 0.0015581 | 0.0015581 | 0.0015581 | 0.0 | 0.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057043 | 0.0057043 | 0.0057043 | 0.0 | 2.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006012 | | | 0.27 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159888 ave 159888 max 159888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159888 Ave neighs/atom = 2220.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 4 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string 0.047242352608926438395 variable xhi_orig string $(xhi) variable xhi_orig string 14.997904817766073648 variable ylo_orig string $(ylo) variable ylo_orig string 0.034550534193889974321 variable yhi_orig string $(yhi) variable yhi_orig string 8.6386232031810870069 variable zlo_orig string $(zlo) variable zlo_orig string 0.02239058166920443807 variable zhi_orig string $(zhi) variable zhi_orig string 5.6251970016342438541 variable xy_orig string $(xy) variable xy_orig string -7.5377616043943220688e-09 variable xz_orig string $(xz) variable xz_orig string 0.008666338397676436045 variable yz_orig string $(yz) variable yz_orig string 1.5518522256833976571e-09 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 0.047006140845881803914 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047006140845881803914 14.922915293677244009 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047006140845881803914 14.922915293677244009 y final 0.034377781522920522472 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047006140845881803914 14.922915293677244009 y final 0.034377781522920522472 8.595430087165182087 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047006140845881803914 14.922915293677244009 y final 0.034377781522920522472 8.595430087165182087 z final 0.022278628760858416175 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047006140845881803914 14.922915293677244009 y final 0.034377781522920522472 8.595430087165182087 z final 0.022278628760858416175 5.5970710166260726481 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047006140845881803914 14.922915293677244009 y final 0.034377781522920522472 8.595430087165182087 z final 0.022278628760858416175 5.5970710166260726481 xy final -7.5000727963723508224e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047006140845881803914 14.922915293677244009 y final 0.034377781522920522472 8.595430087165182087 z final 0.022278628760858416175 5.5970710166260726481 xy final -7.5000727963723508224e-09 xz final 0.0086230067056880538995 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047006140845881803914 14.922915293677244009 y final 0.034377781522920522472 8.595430087165182087 z final 0.022278628760858416175 5.5970710166260726481 xy final -7.5000727963723508224e-09 xz final 0.0086230067056880538995 yz final 1.5440929645549806191e-09 remap Changing box ... triclinic box = (0.047006141 0.034550534 0.022390582) to (14.922915 8.6386232 5.625197) with tilt (-7.5377616e-09 0.0086663384 1.5518522e-09) triclinic box = (0.047006141 0.034377782 0.022390582) to (14.922915 8.5954301 5.625197) with tilt (-7.5377616e-09 0.0086663384 1.5518522e-09) triclinic box = (0.047006141 0.034377782 0.022278629) to (14.922915 8.5954301 5.597071) with tilt (-7.5377616e-09 0.0086663384 1.5518522e-09) triclinic box = (0.047006141 0.034377782 0.022278629) to (14.922915 8.5954301 5.597071) with tilt (-7.5000728e-09 0.0086663384 1.5518522e-09) triclinic box = (0.047006141 0.034377782 0.022278629) to (14.922915 8.5954301 5.597071) with tilt (-7.5000728e-09 0.0086230067 1.5518522e-09) triclinic box = (0.047006141 0.034377782 0.022278629) to (14.922915 8.5954301 5.597071) with tilt (-7.5000728e-09 0.0086230067 1.544093e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18282128 estimated absolute RMS force accuracy = 1.6536106e-05 estimated relative force accuracy = 1.148369e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.040921311 -13.515798 18978.506 21415.479 20665.413 -0.011505907 -896.33654 -0.0036677888 -13.515798 18978.506 21415.479 20665.413 -0.011505907 -896.33654 -0.0036677888 Loop time of 9.12e-07 on 1 procs for 0 steps with 72 atoms 328.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162144 ave 162144 max 162144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162144 Ave neighs/atom = 2252 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 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 20353.132770365617034 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 0.047017951434034033209 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047017951434034033209 14.926664769881684336 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047017951434034033209 14.926664769881684336 y final 0.034386419156468998881 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047017951434034033209 14.926664769881684336 y final 0.034386419156468998881 8.5975897429659760007 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047017951434034033209 14.926664769881684336 y final 0.034386419156468998881 8.5975897429659760007 z final 0.022284226406275715188 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047017951434034033209 14.926664769881684336 y final 0.034386419156468998881 8.5975897429659760007 z final 0.022284226406275715188 5.5984773158764813417 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047017951434034033209 14.926664769881684336 y final 0.034386419156468998881 8.5975897429659760007 z final 0.022284226406275715188 5.5984773158764813417 xy final -7.5019572367734485575e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047017951434034033209 14.926664769881684336 y final 0.034386419156468998881 8.5975897429659760007 z final 0.022284226406275715188 5.5984773158764813417 xy final -7.5019572367734485575e-09 xz final 0.0086251732902874727466 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047017951434034033209 14.926664769881684336 y final 0.034386419156468998881 8.5975897429659760007 z final 0.022284226406275715188 5.5984773158764813417 xy final -7.5019572367734485575e-09 xz final 0.0086251732902874727466 yz final 1.5444809276114014504e-09 remap Changing box ... triclinic box = (0.047017951 0.034377782 0.022278629) to (14.926665 8.5954301 5.597071) with tilt (-7.5000728e-09 0.0086230067 1.544093e-09) triclinic box = (0.047017951 0.034386419 0.022278629) to (14.926665 8.5975897 5.597071) with tilt (-7.5000728e-09 0.0086230067 1.544093e-09) triclinic box = (0.047017951 0.034386419 0.022284226) to (14.926665 8.5975897 5.5984773) with tilt (-7.5000728e-09 0.0086230067 1.544093e-09) triclinic box = (0.047017951 0.034386419 0.022284226) to (14.926665 8.5975897 5.5984773) with tilt (-7.5019572e-09 0.0086230067 1.544093e-09) triclinic box = (0.047017951 0.034386419 0.022284226) to (14.926665 8.5975897 5.5984773) with tilt (-7.5019572e-09 0.0086251733 1.544093e-09) triclinic box = (0.047017951 0.034386419 0.022284226) to (14.926665 8.5975897 5.5984773) with tilt (-7.5019572e-09 0.0086251733 1.5444809e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281871 estimated absolute RMS force accuracy = 1.6534738e-05 estimated relative force accuracy = 1.148274e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.03884299 -13.515887 17987.826 20371.571 19563.58 -0.0055976875 -896.55007 -0.0036244217 -13.515887 17987.826 20371.571 19563.58 -0.0055976875 -896.55007 -0.0036244217 Loop time of 9.42e-07 on 1 procs for 0 steps with 72 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.42e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161948 ave 161948 max 161948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161948 Ave neighs/atom = 2249.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 19307.659113422043447 variable argminscale string $(v_currscale) variable argminscale string 0.99524999999999996803 variable argminstep string $(v_stepnum) variable argminstep string -19 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047029762022186269443 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047029762022186269443 14.93041424608612644 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047029762022186269443 14.93041424608612644 y final 0.034395056790017468351 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047029762022186269443 14.93041424608612644 y final 0.034395056790017468351 8.5997493987667716908 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047029762022186269443 14.93041424608612644 y final 0.034395056790017468351 8.5997493987667716908 z final 0.02228982405169301767 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047029762022186269443 14.93041424608612644 y final 0.034395056790017468351 8.5997493987667716908 z final 0.02228982405169301767 5.5998836151268900352 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047029762022186269443 14.93041424608612644 y final 0.034395056790017468351 8.5997493987667716908 z final 0.02228982405169301767 5.5998836151268900352 xy final -7.503841677174547947e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047029762022186269443 14.93041424608612644 y final 0.034395056790017468351 8.5997493987667716908 z final 0.02228982405169301767 5.5998836151268900352 xy final -7.503841677174547947e-09 xz final 0.0086273398748868933283 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047029762022186269443 14.93041424608612644 y final 0.034395056790017468351 8.5997493987667716908 z final 0.02228982405169301767 5.5998836151268900352 xy final -7.503841677174547947e-09 xz final 0.0086273398748868933283 yz final 1.5448688906678224884e-09 remap Changing box ... triclinic box = (0.047029762 0.034386419 0.022284226) to (14.930414 8.5975897 5.5984773) with tilt (-7.5019572e-09 0.0086251733 1.5444809e-09) triclinic box = (0.047029762 0.034395057 0.022284226) to (14.930414 8.5997494 5.5984773) with tilt (-7.5019572e-09 0.0086251733 1.5444809e-09) triclinic box = (0.047029762 0.034395057 0.022289824) to (14.930414 8.5997494 5.5998836) with tilt (-7.5019572e-09 0.0086251733 1.5444809e-09) triclinic box = (0.047029762 0.034395057 0.022289824) to (14.930414 8.5997494 5.5998836) with tilt (-7.5038417e-09 0.0086251733 1.5444809e-09) triclinic box = (0.047029762 0.034395057 0.022289824) to (14.930414 8.5997494 5.5998836) with tilt (-7.5038417e-09 0.0086273399 1.5444809e-09) triclinic box = (0.047029762 0.034395057 0.022289824) to (14.930414 8.5997494 5.5998836) with tilt (-7.5038417e-09 0.0086273399 1.5448689e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281613 estimated absolute RMS force accuracy = 1.6533374e-05 estimated relative force accuracy = 1.1481793e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.036754014 -13.515975 16999.765 19330.122 18465.756 0.0014300776 -896.98671 0.00710977 -13.515975 16999.765 19330.122 18465.756 0.0014300776 -896.98671 0.00710977 Loop time of 7.02e-07 on 1 procs for 0 steps with 72 atoms 284.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161836 ave 161836 max 161836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161836 Ave neighs/atom = 2247.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 18265.214306308989762 variable argminscale string $(v_currscale) variable argminscale string 0.99550000000000005151 variable argminstep string $(v_stepnum) variable argminstep string -18 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047041572610338498739 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047041572610338498739 14.934163722290568543 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047041572610338498739 14.934163722290568543 y final 0.03440369442356594476 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047041572610338498739 14.934163722290568543 y final 0.03440369442356594476 8.6019090545675673809 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047041572610338498739 14.934163722290568543 y final 0.03440369442356594476 8.6019090545675673809 z final 0.022295421697110320153 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047041572610338498739 14.934163722290568543 y final 0.03440369442356594476 8.6019090545675673809 z final 0.022295421697110320153 5.6012899143772987287 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047041572610338498739 14.934163722290568543 y final 0.03440369442356594476 8.6019090545675673809 z final 0.022295421697110320153 5.6012899143772987287 xy final -7.5057261175756456822e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047041572610338498739 14.934163722290568543 y final 0.03440369442356594476 8.6019090545675673809 z final 0.022295421697110320153 5.6012899143772987287 xy final -7.5057261175756456822e-09 xz final 0.0086295064594863121754 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047041572610338498739 14.934163722290568543 y final 0.03440369442356594476 8.6019090545675673809 z final 0.022295421697110320153 5.6012899143772987287 xy final -7.5057261175756456822e-09 xz final 0.0086295064594863121754 yz final 1.5452568537242433196e-09 remap Changing box ... triclinic box = (0.047041573 0.034395057 0.022289824) to (14.934164 8.5997494 5.5998836) with tilt (-7.5038417e-09 0.0086273399 1.5448689e-09) triclinic box = (0.047041573 0.034403694 0.022289824) to (14.934164 8.6019091 5.5998836) with tilt (-7.5038417e-09 0.0086273399 1.5448689e-09) triclinic box = (0.047041573 0.034403694 0.022295422) to (14.934164 8.6019091 5.6012899) with tilt (-7.5038417e-09 0.0086273399 1.5448689e-09) triclinic box = (0.047041573 0.034403694 0.022295422) to (14.934164 8.6019091 5.6012899) with tilt (-7.5057261e-09 0.0086273399 1.5448689e-09) triclinic box = (0.047041573 0.034403694 0.022295422) to (14.934164 8.6019091 5.6012899) with tilt (-7.5057261e-09 0.0086295065 1.5448689e-09) triclinic box = (0.047041573 0.034403694 0.022295422) to (14.934164 8.6019091 5.6012899) with tilt (-7.5057261e-09 0.0086295065 1.5452569e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281356 estimated absolute RMS force accuracy = 1.6532014e-05 estimated relative force accuracy = 1.1480848e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.034669502 -13.516058 16013.323 18291.672 17369.586 -0.0054473878 -896.47388 -0.0067227949 -13.516058 16013.323 18291.672 17369.586 -0.0054473878 -896.47388 -0.0067227949 Loop time of 7.72e-07 on 1 procs for 0 steps with 72 atoms 259.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161760 ave 161760 max 161760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161760 Ave neighs/atom = 2246.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 17224.860251694619365 variable argminscale string $(v_currscale) variable argminscale string 0.99575000000000002398 variable argminstep string $(v_stepnum) variable argminstep string -17 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047053383198490734973 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047053383198490734973 14.937913198495008871 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047053383198490734973 14.937913198495008871 y final 0.03441233205711441423 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047053383198490734973 14.937913198495008871 y final 0.03441233205711441423 8.604068710368363071 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047053383198490734973 14.937913198495008871 y final 0.03441233205711441423 8.604068710368363071 z final 0.022301019342527619166 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047053383198490734973 14.937913198495008871 y final 0.03441233205711441423 8.604068710368363071 z final 0.022301019342527619166 5.6026962136277065341 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047053383198490734973 14.937913198495008871 y final 0.03441233205711441423 8.604068710368363071 z final 0.022301019342527619166 5.6026962136277065341 xy final -7.5076105579767450717e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047053383198490734973 14.937913198495008871 y final 0.03441233205711441423 8.604068710368363071 z final 0.022301019342527619166 5.6026962136277065341 xy final -7.5076105579767450717e-09 xz final 0.0086316730440857310225 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047053383198490734973 14.937913198495008871 y final 0.03441233205711441423 8.604068710368363071 z final 0.022301019342527619166 5.6026962136277065341 xy final -7.5076105579767450717e-09 xz final 0.0086316730440857310225 yz final 1.5456448167806641508e-09 remap Changing box ... triclinic box = (0.047053383 0.034403694 0.022295422) to (14.937913 8.6019091 5.6012899) with tilt (-7.5057261e-09 0.0086295065 1.5452569e-09) triclinic box = (0.047053383 0.034412332 0.022295422) to (14.937913 8.6040687 5.6012899) with tilt (-7.5057261e-09 0.0086295065 1.5452569e-09) triclinic box = (0.047053383 0.034412332 0.022301019) to (14.937913 8.6040687 5.6026962) with tilt (-7.5057261e-09 0.0086295065 1.5452569e-09) triclinic box = (0.047053383 0.034412332 0.022301019) to (14.937913 8.6040687 5.6026962) with tilt (-7.5076106e-09 0.0086295065 1.5452569e-09) triclinic box = (0.047053383 0.034412332 0.022301019) to (14.937913 8.6040687 5.6026962) with tilt (-7.5076106e-09 0.008631673 1.5452569e-09) triclinic box = (0.047053383 0.034412332 0.022301019) to (14.937913 8.6040687 5.6026962) with tilt (-7.5076106e-09 0.008631673 1.5456448e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281098 estimated absolute RMS force accuracy = 1.6530656e-05 estimated relative force accuracy = 1.1479905e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.032597063 -13.516136 15031.963 17256.25 16279.2 -0.0058680048 -896.20223 -0.0029717784 -13.516136 15031.963 17256.25 16279.2 -0.0058680048 -896.20223 -0.0029717784 Loop time of 1.022e-06 on 1 procs for 0 steps with 72 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.022e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161644 ave 161644 max 161644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161644 Ave neighs/atom = 2245.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 16189.137752110838846 variable argminscale string $(v_currscale) variable argminscale string 0.99599999999999999645 variable argminstep string $(v_stepnum) variable argminstep string -16 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047065193786642964269 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047065193786642964269 14.941662674699450974 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047065193786642964269 14.941662674699450974 y final 0.0344209696906628837 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047065193786642964269 14.941662674699450974 y final 0.0344209696906628837 8.6062283661691569847 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047065193786642964269 14.941662674699450974 y final 0.0344209696906628837 8.6062283661691569847 z final 0.022306616987944921648 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047065193786642964269 14.941662674699450974 y final 0.0344209696906628837 8.6062283661691569847 z final 0.022306616987944921648 5.6041025128781152276 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047065193786642964269 14.941662674699450974 y final 0.0344209696906628837 8.6062283661691569847 z final 0.022306616987944921648 5.6041025128781152276 xy final -7.5094949983778428068e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047065193786642964269 14.941662674699450974 y final 0.0344209696906628837 8.6062283661691569847 z final 0.022306616987944921648 5.6041025128781152276 xy final -7.5094949983778428068e-09 xz final 0.0086338396286851498695 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047065193786642964269 14.941662674699450974 y final 0.0344209696906628837 8.6062283661691569847 z final 0.022306616987944921648 5.6041025128781152276 xy final -7.5094949983778428068e-09 xz final 0.0086338396286851498695 yz final 1.5460327798370847752e-09 remap Changing box ... triclinic box = (0.047065194 0.034412332 0.022301019) to (14.941663 8.6040687 5.6026962) with tilt (-7.5076106e-09 0.008631673 1.5456448e-09) triclinic box = (0.047065194 0.03442097 0.022301019) to (14.941663 8.6062284 5.6026962) with tilt (-7.5076106e-09 0.008631673 1.5456448e-09) triclinic box = (0.047065194 0.03442097 0.022306617) to (14.941663 8.6062284 5.6041025) with tilt (-7.5076106e-09 0.008631673 1.5456448e-09) triclinic box = (0.047065194 0.03442097 0.022306617) to (14.941663 8.6062284 5.6041025) with tilt (-7.509495e-09 0.008631673 1.5456448e-09) triclinic box = (0.047065194 0.03442097 0.022306617) to (14.941663 8.6062284 5.6041025) with tilt (-7.509495e-09 0.0086338396 1.5456448e-09) triclinic box = (0.047065194 0.03442097 0.022306617) to (14.941663 8.6062284 5.6041025) with tilt (-7.509495e-09 0.0086338396 1.5460328e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280841 estimated absolute RMS force accuracy = 1.6529302e-05 estimated relative force accuracy = 1.1478965e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.030534514 -13.516207 14053.989 16223.924 15190.494 -0.009046789 -896.58449 -0.011016345 -13.516207 14053.989 16223.924 15190.494 -0.009046789 -896.58449 -0.011016345 Loop time of 1.052e-06 on 1 procs for 0 steps with 72 atoms 285.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.052e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161436 ave 161436 max 161436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161436 Ave neighs/atom = 2242.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15156.135620387005474 variable argminscale string $(v_currscale) variable argminscale string 0.99624999999999996891 variable argminstep string $(v_stepnum) variable argminstep string -15 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047077004374795200503 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047077004374795200503 14.945412150903893078 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047077004374795200503 14.945412150903893078 y final 0.034429607324211360109 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047077004374795200503 14.945412150903893078 y final 0.034429607324211360109 8.6083880219699544512 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047077004374795200503 14.945412150903893078 y final 0.034429607324211360109 8.6083880219699544512 z final 0.022312214633362224131 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047077004374795200503 14.945412150903893078 y final 0.034429607324211360109 8.6083880219699544512 z final 0.022312214633362224131 5.6055088121285239211 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047077004374795200503 14.945412150903893078 y final 0.034429607324211360109 8.6083880219699544512 z final 0.022312214633362224131 5.6055088121285239211 xy final -7.5113794387789421963e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047077004374795200503 14.945412150903893078 y final 0.034429607324211360109 8.6083880219699544512 z final 0.022312214633362224131 5.6055088121285239211 xy final -7.5113794387789421963e-09 xz final 0.0086360062132845687166 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047077004374795200503 14.945412150903893078 y final 0.034429607324211360109 8.6083880219699544512 z final 0.022312214633362224131 5.6055088121285239211 xy final -7.5113794387789421963e-09 xz final 0.0086360062132845687166 yz final 1.5464207428935058132e-09 remap Changing box ... triclinic box = (0.047077004 0.03442097 0.022306617) to (14.945412 8.6062284 5.6041025) with tilt (-7.509495e-09 0.0086338396 1.5460328e-09) triclinic box = (0.047077004 0.034429607 0.022306617) to (14.945412 8.608388 5.6041025) with tilt (-7.509495e-09 0.0086338396 1.5460328e-09) triclinic box = (0.047077004 0.034429607 0.022312215) to (14.945412 8.608388 5.6055088) with tilt (-7.509495e-09 0.0086338396 1.5460328e-09) triclinic box = (0.047077004 0.034429607 0.022312215) to (14.945412 8.608388 5.6055088) with tilt (-7.5113794e-09 0.0086338396 1.5460328e-09) triclinic box = (0.047077004 0.034429607 0.022312215) to (14.945412 8.608388 5.6055088) with tilt (-7.5113794e-09 0.0086360062 1.5460328e-09) triclinic box = (0.047077004 0.034429607 0.022312215) to (14.945412 8.608388 5.6055088) with tilt (-7.5113794e-09 0.0086360062 1.5464207e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280583 estimated absolute RMS force accuracy = 1.6527952e-05 estimated relative force accuracy = 1.1478027e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.028463716 -13.516278 13076.605 15194.136 14105.408 0.012856628 -897.24944 -0.0037710662 -13.516278 13076.605 15194.136 14105.408 0.012856628 -897.24944 -0.0037710662 Loop time of 7.62e-07 on 1 procs for 0 steps with 72 atoms 393.7% 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 | | 7.62e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161316 ave 161316 max 161316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161316 Ave neighs/atom = 2240.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14125.383050715361605 variable argminscale string $(v_currscale) variable argminscale string 0.9965000000000000524 variable argminstep string $(v_stepnum) variable argminstep string -14 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047088814962947429799 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047088814962947429799 14.949161627108333406 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047088814962947429799 14.949161627108333406 y final 0.034438244957759829579 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047088814962947429799 14.949161627108333406 y final 0.034438244957759829579 8.6105476777707483649 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047088814962947429799 14.949161627108333406 y final 0.034438244957759829579 8.6105476777707483649 z final 0.022317812278779523144 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047088814962947429799 14.949161627108333406 y final 0.034438244957759829579 8.6105476777707483649 z final 0.022317812278779523144 5.6069151113789326146 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047088814962947429799 14.949161627108333406 y final 0.034438244957759829579 8.6105476777707483649 z final 0.022317812278779523144 5.6069151113789326146 xy final -7.5132638791800399315e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047088814962947429799 14.949161627108333406 y final 0.034438244957759829579 8.6105476777707483649 z final 0.022317812278779523144 5.6069151113789326146 xy final -7.5132638791800399315e-09 xz final 0.0086381727978839875637 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047088814962947429799 14.949161627108333406 y final 0.034438244957759829579 8.6105476777707483649 z final 0.022317812278779523144 5.6069151113789326146 xy final -7.5132638791800399315e-09 xz final 0.0086381727978839875637 yz final 1.5468087059499266445e-09 remap Changing box ... triclinic box = (0.047088815 0.034429607 0.022312215) to (14.949162 8.608388 5.6055088) with tilt (-7.5113794e-09 0.0086360062 1.5464207e-09) triclinic box = (0.047088815 0.034438245 0.022312215) to (14.949162 8.6105477 5.6055088) with tilt (-7.5113794e-09 0.0086360062 1.5464207e-09) triclinic box = (0.047088815 0.034438245 0.022317812) to (14.949162 8.6105477 5.6069151) with tilt (-7.5113794e-09 0.0086360062 1.5464207e-09) triclinic box = (0.047088815 0.034438245 0.022317812) to (14.949162 8.6105477 5.6069151) with tilt (-7.5132639e-09 0.0086360062 1.5464207e-09) triclinic box = (0.047088815 0.034438245 0.022317812) to (14.949162 8.6105477 5.6069151) with tilt (-7.5132639e-09 0.0086381728 1.5464207e-09) triclinic box = (0.047088815 0.034438245 0.022317812) to (14.949162 8.6105477 5.6069151) with tilt (-7.5132639e-09 0.0086381728 1.5468087e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280326 estimated absolute RMS force accuracy = 1.6526604e-05 estimated relative force accuracy = 1.1477091e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.026399835 -13.516341 12102.722 14168.7 13023.261 0.0033265854 -896.33111 0.00085414305 -13.516341 12102.722 14168.7 13023.261 0.0033265854 -896.33111 0.00085414305 Loop time of 6.31e-07 on 1 procs for 0 steps with 72 atoms 317.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161180 ave 161180 max 161180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161180 Ave neighs/atom = 2238.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13098.227679605513913 variable argminscale string $(v_currscale) variable argminscale string 0.99675000000000002487 variable argminstep string $(v_stepnum) variable argminstep string -13 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047100625551099659094 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047100625551099659094 14.952911103312775509 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047100625551099659094 14.952911103312775509 y final 0.034446882591308305988 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047100625551099659094 14.952911103312775509 y final 0.034446882591308305988 8.612707333571544055 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047100625551099659094 14.952911103312775509 y final 0.034446882591308305988 8.612707333571544055 z final 0.022323409924196825627 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047100625551099659094 14.952911103312775509 y final 0.034446882591308305988 8.612707333571544055 z final 0.022323409924196825627 5.6083214106293413082 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047100625551099659094 14.952911103312775509 y final 0.034446882591308305988 8.612707333571544055 z final 0.022323409924196825627 5.6083214106293413082 xy final -7.515148319581139321e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047100625551099659094 14.952911103312775509 y final 0.034446882591308305988 8.612707333571544055 z final 0.022323409924196825627 5.6083214106293413082 xy final -7.515148319581139321e-09 xz final 0.0086403393824834064108 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047100625551099659094 14.952911103312775509 y final 0.034446882591308305988 8.612707333571544055 z final 0.022323409924196825627 5.6083214106293413082 xy final -7.515148319581139321e-09 xz final 0.0086403393824834064108 yz final 1.5471966690063474757e-09 remap Changing box ... triclinic box = (0.047100626 0.034438245 0.022317812) to (14.952911 8.6105477 5.6069151) with tilt (-7.5132639e-09 0.0086381728 1.5468087e-09) triclinic box = (0.047100626 0.034446883 0.022317812) to (14.952911 8.6127073 5.6069151) with tilt (-7.5132639e-09 0.0086381728 1.5468087e-09) triclinic box = (0.047100626 0.034446883 0.02232341) to (14.952911 8.6127073 5.6083214) with tilt (-7.5132639e-09 0.0086381728 1.5468087e-09) triclinic box = (0.047100626 0.034446883 0.02232341) to (14.952911 8.6127073 5.6083214) with tilt (-7.5151483e-09 0.0086381728 1.5468087e-09) triclinic box = (0.047100626 0.034446883 0.02232341) to (14.952911 8.6127073 5.6083214) with tilt (-7.5151483e-09 0.0086403394 1.5468087e-09) triclinic box = (0.047100626 0.034446883 0.02232341) to (14.952911 8.6127073 5.6083214) with tilt (-7.5151483e-09 0.0086403394 1.5471967e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280069 estimated absolute RMS force accuracy = 1.652526e-05 estimated relative force accuracy = 1.1476158e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.024348873 -13.516399 11132.89 13146.626 11945.135 -0.0058392122 -896.105 -0.0049524551 -13.516399 11132.89 13146.626 11945.135 -0.0058392122 -896.105 -0.0049524551 Loop time of 7.82e-07 on 1 procs for 0 steps with 72 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161156 ave 161156 max 161156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161156 Ave neighs/atom = 2238.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12074.8837173630709 variable argminscale string $(v_currscale) variable argminscale string 0.99699999999999999734 variable argminstep string $(v_stepnum) variable argminstep string -12 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04711243613925188839 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04711243613925188839 14.956660579517215837 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04711243613925188839 14.956660579517215837 y final 0.034455520224856775457 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04711243613925188839 14.956660579517215837 y final 0.034455520224856775457 8.6148669893723379687 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04711243613925188839 14.956660579517215837 y final 0.034455520224856775457 8.6148669893723379687 z final 0.02232900756961412464 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04711243613925188839 14.956660579517215837 y final 0.034455520224856775457 8.6148669893723379687 z final 0.02232900756961412464 5.6097277098797491135 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04711243613925188839 14.956660579517215837 y final 0.034455520224856775457 8.6148669893723379687 z final 0.02232900756961412464 5.6097277098797491135 xy final -7.5170327599822370561e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04711243613925188839 14.956660579517215837 y final 0.034455520224856775457 8.6148669893723379687 z final 0.02232900756961412464 5.6097277098797491135 xy final -7.5170327599822370561e-09 xz final 0.0086425059670828252578 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04711243613925188839 14.956660579517215837 y final 0.034455520224856775457 8.6148669893723379687 z final 0.02232900756961412464 5.6097277098797491135 xy final -7.5170327599822370561e-09 xz final 0.0086425059670828252578 yz final 1.5475846320627683069e-09 remap Changing box ... triclinic box = (0.047112436 0.034446883 0.02232341) to (14.956661 8.6127073 5.6083214) with tilt (-7.5151483e-09 0.0086403394 1.5471967e-09) triclinic box = (0.047112436 0.03445552 0.02232341) to (14.956661 8.614867 5.6083214) with tilt (-7.5151483e-09 0.0086403394 1.5471967e-09) triclinic box = (0.047112436 0.03445552 0.022329008) to (14.956661 8.614867 5.6097277) with tilt (-7.5151483e-09 0.0086403394 1.5471967e-09) triclinic box = (0.047112436 0.03445552 0.022329008) to (14.956661 8.614867 5.6097277) with tilt (-7.5170328e-09 0.0086403394 1.5471967e-09) triclinic box = (0.047112436 0.03445552 0.022329008) to (14.956661 8.614867 5.6097277) with tilt (-7.5170328e-09 0.008642506 1.5471967e-09) triclinic box = (0.047112436 0.03445552 0.022329008) to (14.956661 8.614867 5.6097277) with tilt (-7.5170328e-09 0.008642506 1.5475846e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18279812 estimated absolute RMS force accuracy = 1.652392e-05 estimated relative force accuracy = 1.1475227e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.022300725 -13.516451 10166.565 12125.875 10869.471 -0.0048205096 -896.49389 -0.01275331 -13.516451 10166.565 12125.875 10869.471 -0.0048205096 -896.49389 -0.01275331 Loop time of 7.81e-07 on 1 procs for 0 steps with 72 atoms 256.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.81e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161116 ave 161116 max 161116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161116 Ave neighs/atom = 2237.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11053.970067939779256 variable argminscale string $(v_currscale) variable argminscale string 0.9972499999999999698 variable argminstep string $(v_stepnum) variable argminstep string -11 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047124246727404124624 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047124246727404124624 14.960410055721659717 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047124246727404124624 14.960410055721659717 y final 0.034464157858405251866 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047124246727404124624 14.960410055721659717 y final 0.034464157858405251866 8.6170266451731354351 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047124246727404124624 14.960410055721659717 y final 0.034464157858405251866 8.6170266451731354351 z final 0.022334605215031427122 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047124246727404124624 14.960410055721659717 y final 0.034464157858405251866 8.6170266451731354351 z final 0.022334605215031427122 5.6111340091301586952 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047124246727404124624 14.960410055721659717 y final 0.034464157858405251866 8.6170266451731354351 z final 0.022334605215031427122 5.6111340091301586952 xy final -7.5189172003833364456e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047124246727404124624 14.960410055721659717 y final 0.034464157858405251866 8.6170266451731354351 z final 0.022334605215031427122 5.6111340091301586952 xy final -7.5189172003833364456e-09 xz final 0.0086446725516822458396 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047124246727404124624 14.960410055721659717 y final 0.034464157858405251866 8.6170266451731354351 z final 0.022334605215031427122 5.6111340091301586952 xy final -7.5189172003833364456e-09 xz final 0.0086446725516822458396 yz final 1.5479725951191893449e-09 remap Changing box ... triclinic box = (0.047124247 0.03445552 0.022329008) to (14.96041 8.614867 5.6097277) with tilt (-7.5170328e-09 0.008642506 1.5475846e-09) triclinic box = (0.047124247 0.034464158 0.022329008) to (14.96041 8.6170266 5.6097277) with tilt (-7.5170328e-09 0.008642506 1.5475846e-09) triclinic box = (0.047124247 0.034464158 0.022334605) to (14.96041 8.6170266 5.611134) with tilt (-7.5170328e-09 0.008642506 1.5475846e-09) triclinic box = (0.047124247 0.034464158 0.022334605) to (14.96041 8.6170266 5.611134) with tilt (-7.5189172e-09 0.008642506 1.5475846e-09) triclinic box = (0.047124247 0.034464158 0.022334605) to (14.96041 8.6170266 5.611134) with tilt (-7.5189172e-09 0.0086446726 1.5475846e-09) triclinic box = (0.047124247 0.034464158 0.022334605) to (14.96041 8.6170266 5.611134) with tilt (-7.5189172e-09 0.0086446726 1.5479726e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18279554 estimated absolute RMS force accuracy = 1.6522583e-05 estimated relative force accuracy = 1.1474299e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.020248331 -13.516506 9201.114 11110.95 9797.4955 -0.0035655253 -896.2682 -0.0048895724 -13.516506 9201.114 11110.95 9797.4955 -0.0035655253 -896.2682 -0.0048895724 Loop time of 8.42e-07 on 1 procs for 0 steps with 72 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161000 ave 161000 max 161000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161000 Ave neighs/atom = 2236.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10036.520017202296003 variable argminscale string $(v_currscale) variable argminscale string 0.99750000000000005329 variable argminstep string $(v_stepnum) variable argminstep string -10 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047136057315556353919 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047136057315556353919 14.964159531926100044 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047136057315556353919 14.964159531926100044 y final 0.034472795491953721336 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047136057315556353919 14.964159531926100044 y final 0.034472795491953721336 8.6191863009739293489 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047136057315556353919 14.964159531926100044 y final 0.034472795491953721336 8.6191863009739293489 z final 0.022340202860448729605 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047136057315556353919 14.964159531926100044 y final 0.034472795491953721336 8.6191863009739293489 z final 0.022340202860448729605 5.6125403083805673887 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047136057315556353919 14.964159531926100044 y final 0.034472795491953721336 8.6191863009739293489 z final 0.022340202860448729605 5.6125403083805673887 xy final -7.5208016407844358351e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047136057315556353919 14.964159531926100044 y final 0.034472795491953721336 8.6191863009739293489 z final 0.022340202860448729605 5.6125403083805673887 xy final -7.5208016407844358351e-09 xz final 0.0086468391362816646867 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047136057315556353919 14.964159531926100044 y final 0.034472795491953721336 8.6191863009739293489 z final 0.022340202860448729605 5.6125403083805673887 xy final -7.5208016407844358351e-09 xz final 0.0086468391362816646867 yz final 1.5483605581756099693e-09 remap Changing box ... triclinic box = (0.047136057 0.034464158 0.022334605) to (14.96416 8.6170266 5.611134) with tilt (-7.5189172e-09 0.0086446726 1.5479726e-09) triclinic box = (0.047136057 0.034472795 0.022334605) to (14.96416 8.6191863 5.611134) with tilt (-7.5189172e-09 0.0086446726 1.5479726e-09) triclinic box = (0.047136057 0.034472795 0.022340203) to (14.96416 8.6191863 5.6125403) with tilt (-7.5189172e-09 0.0086446726 1.5479726e-09) triclinic box = (0.047136057 0.034472795 0.022340203) to (14.96416 8.6191863 5.6125403) with tilt (-7.5208016e-09 0.0086446726 1.5479726e-09) triclinic box = (0.047136057 0.034472795 0.022340203) to (14.96416 8.6191863 5.6125403) with tilt (-7.5208016e-09 0.0086468391 1.5479726e-09) triclinic box = (0.047136057 0.034472795 0.022340203) to (14.96416 8.6191863 5.6125403) with tilt (-7.5208016e-09 0.0086468391 1.5483606e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18279297 estimated absolute RMS force accuracy = 1.6521249e-05 estimated relative force accuracy = 1.1473372e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.018208909 -13.516544 8241.0497 10099.439 8728.5622 -0.0030343506 -896.32768 0.011468116 -13.516544 8241.0497 10099.439 8728.5622 -0.0030343506 -896.32768 0.011468116 Loop time of 7.51e-07 on 1 procs for 0 steps with 72 atoms 133.2% 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 | | 7.51e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160876 ave 160876 max 160876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160876 Ave neighs/atom = 2234.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9023.0170801829190168 variable argminscale string $(v_currscale) variable argminscale string 0.99775000000000002576 variable argminstep string $(v_stepnum) variable argminstep string -9 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047147867903708583215 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047147867903708583215 14.967909008130542148 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047147867903708583215 14.967909008130542148 y final 0.034481433125502197745 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047147867903708583215 14.967909008130542148 y final 0.034481433125502197745 8.6213459567747250389 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047147867903708583215 14.967909008130542148 y final 0.034481433125502197745 8.6213459567747250389 z final 0.022345800505866028618 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047147867903708583215 14.967909008130542148 y final 0.034481433125502197745 8.6213459567747250389 z final 0.022345800505866028618 5.6139466076309751941 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047147867903708583215 14.967909008130542148 y final 0.034481433125502197745 8.6213459567747250389 z final 0.022345800505866028618 5.6139466076309751941 xy final -7.5226860811855335702e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047147867903708583215 14.967909008130542148 y final 0.034481433125502197745 8.6213459567747250389 z final 0.022345800505866028618 5.6139466076309751941 xy final -7.5226860811855335702e-09 xz final 0.0086490057208810835337 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047147867903708583215 14.967909008130542148 y final 0.034481433125502197745 8.6213459567747250389 z final 0.022345800505866028618 5.6139466076309751941 xy final -7.5226860811855335702e-09 xz final 0.0086490057208810835337 yz final 1.5487485212320308005e-09 remap Changing box ... triclinic box = (0.047147868 0.034472795 0.022340203) to (14.967909 8.6191863 5.6125403) with tilt (-7.5208016e-09 0.0086468391 1.5483606e-09) triclinic box = (0.047147868 0.034481433 0.022340203) to (14.967909 8.621346 5.6125403) with tilt (-7.5208016e-09 0.0086468391 1.5483606e-09) triclinic box = (0.047147868 0.034481433 0.022345801) to (14.967909 8.621346 5.6139466) with tilt (-7.5208016e-09 0.0086468391 1.5483606e-09) triclinic box = (0.047147868 0.034481433 0.022345801) to (14.967909 8.621346 5.6139466) with tilt (-7.5226861e-09 0.0086468391 1.5483606e-09) triclinic box = (0.047147868 0.034481433 0.022345801) to (14.967909 8.621346 5.6139466) with tilt (-7.5226861e-09 0.0086490057 1.5483606e-09) triclinic box = (0.047147868 0.034481433 0.022345801) to (14.967909 8.621346 5.6139466) with tilt (-7.5226861e-09 0.0086490057 1.5487485e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1827904 estimated absolute RMS force accuracy = 1.6519919e-05 estimated relative force accuracy = 1.1472449e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.016178862 -13.516584 7282.5764 9088.2174 7663.7181 0.0047928564 -896.34429 -0.013502132 -13.516584 7282.5764 9088.2174 7663.7181 0.0047928564 -896.34429 -0.013502132 Loop time of 7.71e-07 on 1 procs for 0 steps with 72 atoms 389.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160804 ave 160804 max 160804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160804 Ave neighs/atom = 2233.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8011.5039867985269666 variable argminscale string $(v_currscale) variable argminscale string 0.99799999999999999822 variable argminstep string $(v_stepnum) variable argminstep string -8 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04715967849186081251 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04715967849186081251 14.971658484334982475 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04715967849186081251 14.971658484334982475 y final 0.034490070759050667215 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04715967849186081251 14.971658484334982475 y final 0.034490070759050667215 8.623505612575520729 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04715967849186081251 14.971658484334982475 y final 0.034490070759050667215 8.623505612575520729 z final 0.022351398151283331101 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04715967849186081251 14.971658484334982475 y final 0.034490070759050667215 8.623505612575520729 z final 0.022351398151283331101 5.6153529068813838876 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04715967849186081251 14.971658484334982475 y final 0.034490070759050667215 8.623505612575520729 z final 0.022351398151283331101 5.6153529068813838876 xy final -7.5245705215866313054e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04715967849186081251 14.971658484334982475 y final 0.034490070759050667215 8.623505612575520729 z final 0.022351398151283331101 5.6153529068813838876 xy final -7.5245705215866313054e-09 xz final 0.0086511723054805023808 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04715967849186081251 14.971658484334982475 y final 0.034490070759050667215 8.623505612575520729 z final 0.022351398151283331101 5.6153529068813838876 xy final -7.5245705215866313054e-09 xz final 0.0086511723054805023808 yz final 1.5491364842884516317e-09 remap Changing box ... triclinic box = (0.047159678 0.034481433 0.022345801) to (14.971658 8.621346 5.6139466) with tilt (-7.5226861e-09 0.0086490057 1.5487485e-09) triclinic box = (0.047159678 0.034490071 0.022345801) to (14.971658 8.6235056 5.6139466) with tilt (-7.5226861e-09 0.0086490057 1.5487485e-09) triclinic box = (0.047159678 0.034490071 0.022351398) to (14.971658 8.6235056 5.6153529) with tilt (-7.5226861e-09 0.0086490057 1.5487485e-09) triclinic box = (0.047159678 0.034490071 0.022351398) to (14.971658 8.6235056 5.6153529) with tilt (-7.5245705e-09 0.0086490057 1.5487485e-09) triclinic box = (0.047159678 0.034490071 0.022351398) to (14.971658 8.6235056 5.6153529) with tilt (-7.5245705e-09 0.0086511723 1.5487485e-09) triclinic box = (0.047159678 0.034490071 0.022351398) to (14.971658 8.6235056 5.6153529) with tilt (-7.5245705e-09 0.0086511723 1.5491365e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278784 estimated absolute RMS force accuracy = 1.6518592e-05 estimated relative force accuracy = 1.1471528e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.014146815 -13.516622 6326.3225 8081.6596 6600.6947 0.0028869482 -896.36408 0.0073485067 -13.516622 6326.3225 8081.6596 6600.6947 0.0028869482 -896.36408 0.0073485067 Loop time of 5.81e-07 on 1 procs for 0 steps with 72 atoms 172.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160688 ave 160688 max 160688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160688 Ave neighs/atom = 2231.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 7002.8922782923227714 variable argminscale string $(v_currscale) variable argminscale string 0.99824999999999997069 variable argminstep string $(v_stepnum) variable argminstep string -7 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047171489080013048745 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047171489080013048745 14.975407960539424579 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047171489080013048745 14.975407960539424579 y final 0.034498708392599143624 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047171489080013048745 14.975407960539424579 y final 0.034498708392599143624 8.6256652683763164191 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047171489080013048745 14.975407960539424579 y final 0.034498708392599143624 8.6256652683763164191 z final 0.022356995796700633583 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047171489080013048745 14.975407960539424579 y final 0.034498708392599143624 8.6256652683763164191 z final 0.022356995796700633583 5.6167592061317925811 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047171489080013048745 14.975407960539424579 y final 0.034498708392599143624 8.6256652683763164191 z final 0.022356995796700633583 5.6167592061317925811 xy final -7.5264549619877306949e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047171489080013048745 14.975407960539424579 y final 0.034498708392599143624 8.6256652683763164191 z final 0.022356995796700633583 5.6167592061317925811 xy final -7.5264549619877306949e-09 xz final 0.0086533388900799212279 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047171489080013048745 14.975407960539424579 y final 0.034498708392599143624 8.6256652683763164191 z final 0.022356995796700633583 5.6167592061317925811 xy final -7.5264549619877306949e-09 xz final 0.0086533388900799212279 yz final 1.5495244473448726698e-09 remap Changing box ... triclinic box = (0.047171489 0.034490071 0.022351398) to (14.975408 8.6235056 5.6153529) with tilt (-7.5245705e-09 0.0086511723 1.5491365e-09) triclinic box = (0.047171489 0.034498708 0.022351398) to (14.975408 8.6256653 5.6153529) with tilt (-7.5245705e-09 0.0086511723 1.5491365e-09) triclinic box = (0.047171489 0.034498708 0.022356996) to (14.975408 8.6256653 5.6167592) with tilt (-7.5245705e-09 0.0086511723 1.5491365e-09) triclinic box = (0.047171489 0.034498708 0.022356996) to (14.975408 8.6256653 5.6167592) with tilt (-7.526455e-09 0.0086511723 1.5491365e-09) triclinic box = (0.047171489 0.034498708 0.022356996) to (14.975408 8.6256653 5.6167592) with tilt (-7.526455e-09 0.0086533389 1.5491365e-09) triclinic box = (0.047171489 0.034498708 0.022356996) to (14.975408 8.6256653 5.6167592) with tilt (-7.526455e-09 0.0086533389 1.5495244e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278527 estimated absolute RMS force accuracy = 1.6517269e-05 estimated relative force accuracy = 1.1470609e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.012121087 -13.516648 5374.1168 7077.4224 5542.1257 -0.014071862 -895.87076 -0.0018299816 -13.516648 5374.1168 7077.4224 5542.1257 -0.014071862 -895.87076 -0.0018299816 Loop time of 8.72e-07 on 1 procs for 0 steps with 72 atoms 229.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.72e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160576 ave 160576 max 160576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160576 Ave neighs/atom = 2230.2222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5997.8883005043808225 variable argminscale string $(v_currscale) variable argminscale string 0.99850000000000005418 variable argminstep string $(v_stepnum) variable argminstep string -6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047183299668165284979 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047183299668165284979 14.979157436743866683 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047183299668165284979 14.979157436743866683 y final 0.034507346026147613094 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047183299668165284979 14.979157436743866683 y final 0.034507346026147613094 8.6278249241771103328 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047183299668165284979 14.979157436743866683 y final 0.034507346026147613094 8.6278249241771103328 z final 0.022362593442117932596 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047183299668165284979 14.979157436743866683 y final 0.034507346026147613094 8.6278249241771103328 z final 0.022362593442117932596 5.6181655053822012746 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047183299668165284979 14.979157436743866683 y final 0.034507346026147613094 8.6278249241771103328 z final 0.022362593442117932596 5.6181655053822012746 xy final -7.5283394023888300844e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047183299668165284979 14.979157436743866683 y final 0.034507346026147613094 8.6278249241771103328 z final 0.022362593442117932596 5.6181655053822012746 xy final -7.5283394023888300844e-09 xz final 0.008655505474679340075 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047183299668165284979 14.979157436743866683 y final 0.034507346026147613094 8.6278249241771103328 z final 0.022362593442117932596 5.6181655053822012746 xy final -7.5283394023888300844e-09 xz final 0.008655505474679340075 yz final 1.549912410401293501e-09 remap Changing box ... triclinic box = (0.0471833 0.034498708 0.022356996) to (14.979157 8.6256653 5.6167592) with tilt (-7.526455e-09 0.0086533389 1.5495244e-09) triclinic box = (0.0471833 0.034507346 0.022356996) to (14.979157 8.6278249 5.6167592) with tilt (-7.526455e-09 0.0086533389 1.5495244e-09) triclinic box = (0.0471833 0.034507346 0.022362593) to (14.979157 8.6278249 5.6181655) with tilt (-7.526455e-09 0.0086533389 1.5495244e-09) triclinic box = (0.0471833 0.034507346 0.022362593) to (14.979157 8.6278249 5.6181655) with tilt (-7.5283394e-09 0.0086533389 1.5495244e-09) triclinic box = (0.0471833 0.034507346 0.022362593) to (14.979157 8.6278249 5.6181655) with tilt (-7.5283394e-09 0.0086555055 1.5495244e-09) triclinic box = (0.0471833 0.034507346 0.022362593) to (14.979157 8.6278249 5.6181655) with tilt (-7.5283394e-09 0.0086555055 1.5499124e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1827827 estimated absolute RMS force accuracy = 1.651595e-05 estimated relative force accuracy = 1.1469692e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.010099418 -13.516675 4424.5899 6076.2622 4485.9377 -0.0024074973 -895.82979 0.0023621538 -13.516675 4424.5899 6076.2622 4485.9377 -0.0024074973 -895.82979 0.0023621538 Loop time of 1.813e-06 on 1 procs for 0 steps with 72 atoms 606.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.813e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160496 ave 160496 max 160496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160496 Ave neighs/atom = 2229.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4995.5966274047359548 variable argminscale string $(v_currscale) variable argminscale string 0.99875000000000002665 variable argminstep string $(v_stepnum) variable argminstep string -5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047195110256317514275 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047195110256317514275 14.98290691294830701 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047195110256317514275 14.98290691294830701 y final 0.034515983659696082564 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047195110256317514275 14.98290691294830701 y final 0.034515983659696082564 8.6299845799779060229 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047195110256317514275 14.98290691294830701 y final 0.034515983659696082564 8.6299845799779060229 z final 0.022368191087535235079 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047195110256317514275 14.98290691294830701 y final 0.034515983659696082564 8.6299845799779060229 z final 0.022368191087535235079 5.6195718046326099682 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047195110256317514275 14.98290691294830701 y final 0.034515983659696082564 8.6299845799779060229 z final 0.022368191087535235079 5.6195718046326099682 xy final -7.5302238427899278195e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047195110256317514275 14.98290691294830701 y final 0.034515983659696082564 8.6299845799779060229 z final 0.022368191087535235079 5.6195718046326099682 xy final -7.5302238427899278195e-09 xz final 0.008657672059278758922 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047195110256317514275 14.98290691294830701 y final 0.034515983659696082564 8.6299845799779060229 z final 0.022368191087535235079 5.6195718046326099682 xy final -7.5302238427899278195e-09 xz final 0.008657672059278758922 yz final 1.5503003734577143322e-09 remap Changing box ... triclinic box = (0.04719511 0.034507346 0.022362593) to (14.982907 8.6278249 5.6181655) with tilt (-7.5283394e-09 0.0086555055 1.5499124e-09) triclinic box = (0.04719511 0.034515984 0.022362593) to (14.982907 8.6299846 5.6181655) with tilt (-7.5283394e-09 0.0086555055 1.5499124e-09) triclinic box = (0.04719511 0.034515984 0.022368191) to (14.982907 8.6299846 5.6195718) with tilt (-7.5283394e-09 0.0086555055 1.5499124e-09) triclinic box = (0.04719511 0.034515984 0.022368191) to (14.982907 8.6299846 5.6195718) with tilt (-7.5302238e-09 0.0086555055 1.5499124e-09) triclinic box = (0.04719511 0.034515984 0.022368191) to (14.982907 8.6299846 5.6195718) with tilt (-7.5302238e-09 0.0086576721 1.5499124e-09) triclinic box = (0.04719511 0.034515984 0.022368191) to (14.982907 8.6299846 5.6195718) with tilt (-7.5302238e-09 0.0086576721 1.5503004e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278013 estimated absolute RMS force accuracy = 1.6514634e-05 estimated relative force accuracy = 1.1468779e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0080828398 -13.516699 3476.9965 5077.5357 3433.3208 0.0022145263 -895.23823 -0.0012481278 -13.516699 3476.9965 5077.5357 3433.3208 0.0022145263 -895.23823 -0.0012481278 Loop time of 7.11e-07 on 1 procs for 0 steps with 72 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160424 ave 160424 max 160424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160424 Ave neighs/atom = 2228.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3995.9509947659862519 variable argminscale string $(v_currscale) variable argminscale string 0.99899999999999999911 variable argminstep string $(v_stepnum) variable argminstep string -4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04720692084446974357 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04720692084446974357 14.986656389152749114 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04720692084446974357 14.986656389152749114 y final 0.034524621293244558973 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04720692084446974357 14.986656389152749114 y final 0.034524621293244558973 8.632144235778701713 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04720692084446974357 14.986656389152749114 y final 0.034524621293244558973 8.632144235778701713 z final 0.022373788732952534092 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04720692084446974357 14.986656389152749114 y final 0.034524621293244558973 8.632144235778701713 z final 0.022373788732952534092 5.6209781038830177735 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04720692084446974357 14.986656389152749114 y final 0.034524621293244558973 8.632144235778701713 z final 0.022373788732952534092 5.6209781038830177735 xy final -7.5321082831910255546e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04720692084446974357 14.986656389152749114 y final 0.034524621293244558973 8.632144235778701713 z final 0.022373788732952534092 5.6209781038830177735 xy final -7.5321082831910255546e-09 xz final 0.0086598386438781777691 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04720692084446974357 14.986656389152749114 y final 0.034524621293244558973 8.632144235778701713 z final 0.022373788732952534092 5.6209781038830177735 xy final -7.5321082831910255546e-09 xz final 0.0086598386438781777691 yz final 1.5506883365141351634e-09 remap Changing box ... triclinic box = (0.047206921 0.034515984 0.022368191) to (14.986656 8.6299846 5.6195718) with tilt (-7.5302238e-09 0.0086576721 1.5503004e-09) triclinic box = (0.047206921 0.034524621 0.022368191) to (14.986656 8.6321442 5.6195718) with tilt (-7.5302238e-09 0.0086576721 1.5503004e-09) triclinic box = (0.047206921 0.034524621 0.022373789) to (14.986656 8.6321442 5.6209781) with tilt (-7.5302238e-09 0.0086576721 1.5503004e-09) triclinic box = (0.047206921 0.034524621 0.022373789) to (14.986656 8.6321442 5.6209781) with tilt (-7.5321083e-09 0.0086576721 1.5503004e-09) triclinic box = (0.047206921 0.034524621 0.022373789) to (14.986656 8.6321442 5.6209781) with tilt (-7.5321083e-09 0.0086598386 1.5503004e-09) triclinic box = (0.047206921 0.034524621 0.022373789) to (14.986656 8.6321442 5.6209781) with tilt (-7.5321083e-09 0.0086598386 1.5506883e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18277756 estimated absolute RMS force accuracy = 1.6513322e-05 estimated relative force accuracy = 1.1467867e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0060728687 -13.516714 2533.7358 4083.2923 2383.9524 0.0019463231 -894.87884 -0.0026267717 -13.516714 2533.7358 4083.2923 2383.9524 0.0019463231 -894.87884 -0.0026267717 Loop time of 8.72e-07 on 1 procs for 0 steps with 72 atoms 229.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.72e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160288 ave 160288 max 160288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160288 Ave neighs/atom = 2226.2222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 3000.3268380449039796 variable argminscale string $(v_currscale) variable argminscale string 0.99924999999999997158 variable argminstep string $(v_stepnum) variable argminstep string -3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047218731432621979804 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047218731432621979804 14.990405865357191217 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047218731432621979804 14.990405865357191217 y final 0.034533258926793028443 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047218731432621979804 14.990405865357191217 y final 0.034533258926793028443 8.6343038915794974031 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047218731432621979804 14.990405865357191217 y final 0.034533258926793028443 8.6343038915794974031 z final 0.022379386378369836574 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047218731432621979804 14.990405865357191217 y final 0.034533258926793028443 8.6343038915794974031 z final 0.022379386378369836574 5.6223844031334273552 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047218731432621979804 14.990405865357191217 y final 0.034533258926793028443 8.6343038915794974031 z final 0.022379386378369836574 5.6223844031334273552 xy final -7.5339927235921249441e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047218731432621979804 14.990405865357191217 y final 0.034533258926793028443 8.6343038915794974031 z final 0.022379386378369836574 5.6223844031334273552 xy final -7.5339927235921249441e-09 xz final 0.0086620052284775983509 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047218731432621979804 14.990405865357191217 y final 0.034533258926793028443 8.6343038915794974031 z final 0.022379386378369836574 5.6223844031334273552 xy final -7.5339927235921249441e-09 xz final 0.0086620052284775983509 yz final 1.5510762995705559946e-09 remap Changing box ... triclinic box = (0.047218731 0.034524621 0.022373789) to (14.990406 8.6321442 5.6209781) with tilt (-7.5321083e-09 0.0086598386 1.5506883e-09) triclinic box = (0.047218731 0.034533259 0.022373789) to (14.990406 8.6343039 5.6209781) with tilt (-7.5321083e-09 0.0086598386 1.5506883e-09) triclinic box = (0.047218731 0.034533259 0.022379386) to (14.990406 8.6343039 5.6223844) with tilt (-7.5321083e-09 0.0086598386 1.5506883e-09) triclinic box = (0.047218731 0.034533259 0.022379386) to (14.990406 8.6343039 5.6223844) with tilt (-7.5339927e-09 0.0086598386 1.5506883e-09) triclinic box = (0.047218731 0.034533259 0.022379386) to (14.990406 8.6343039 5.6223844) with tilt (-7.5339927e-09 0.0086620052 1.5506883e-09) triclinic box = (0.047218731 0.034533259 0.022379386) to (14.990406 8.6343039 5.6223844) with tilt (-7.5339927e-09 0.0086620052 1.5510763e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.182775 estimated absolute RMS force accuracy = 1.6512013e-05 estimated relative force accuracy = 1.1466959e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0040676146 -13.516722 1593.6764 3092.3232 1339.1899 -0.0073126309 -895.01212 -0.010067606 -13.516722 1593.6764 3092.3232 1339.1899 -0.0073126309 -895.01212 -0.010067606 Loop time of 9.12e-07 on 1 procs for 0 steps with 72 atoms 219.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160140 ave 160140 max 160140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160140 Ave neighs/atom = 2224.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2008.3964676911141396 variable argminscale string $(v_currscale) variable argminscale string 0.99950000000000005507 variable argminstep string $(v_stepnum) variable argminstep string -2 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.0472305420207742091 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.0472305420207742091 14.994155341561633321 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.0472305420207742091 14.994155341561633321 y final 0.034541896560341504852 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.0472305420207742091 14.994155341561633321 y final 0.034541896560341504852 8.6364635473802913168 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.0472305420207742091 14.994155341561633321 y final 0.034541896560341504852 8.6364635473802913168 z final 0.022384984023787139057 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.0472305420207742091 14.994155341561633321 y final 0.034541896560341504852 8.6364635473802913168 z final 0.022384984023787139057 5.6237907023838351606 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.0472305420207742091 14.994155341561633321 y final 0.034541896560341504852 8.6364635473802913168 z final 0.022384984023787139057 5.6237907023838351606 xy final -7.5358771639932243336e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.0472305420207742091 14.994155341561633321 y final 0.034541896560341504852 8.6364635473802913168 z final 0.022384984023787139057 5.6237907023838351606 xy final -7.5358771639932243336e-09 xz final 0.0086641718130770171979 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.0472305420207742091 14.994155341561633321 y final 0.034541896560341504852 8.6364635473802913168 z final 0.022384984023787139057 5.6237907023838351606 xy final -7.5358771639932243336e-09 xz final 0.0086641718130770171979 yz final 1.5514642626269768258e-09 remap Changing box ... triclinic box = (0.047230542 0.034533259 0.022379386) to (14.994155 8.6343039 5.6223844) with tilt (-7.5339927e-09 0.0086620052 1.5510763e-09) triclinic box = (0.047230542 0.034541897 0.022379386) to (14.994155 8.6364635 5.6223844) with tilt (-7.5339927e-09 0.0086620052 1.5510763e-09) triclinic box = (0.047230542 0.034541897 0.022384984) to (14.994155 8.6364635 5.6237907) with tilt (-7.5339927e-09 0.0086620052 1.5510763e-09) triclinic box = (0.047230542 0.034541897 0.022384984) to (14.994155 8.6364635 5.6237907) with tilt (-7.5358772e-09 0.0086620052 1.5510763e-09) triclinic box = (0.047230542 0.034541897 0.022384984) to (14.994155 8.6364635 5.6237907) with tilt (-7.5358772e-09 0.0086641718 1.5510763e-09) triclinic box = (0.047230542 0.034541897 0.022384984) to (14.994155 8.6364635 5.6237907) with tilt (-7.5358772e-09 0.0086641718 1.5514643e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18277243 estimated absolute RMS force accuracy = 1.6510709e-05 estimated relative force accuracy = 1.1466053e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0020621311 -13.516732 655.72404 2102.4708 296.08537 -0.0029513894 -894.67622 -0.0068083178 -13.516732 655.72404 2102.4708 296.08537 -0.0029513894 -894.67622 -0.0068083178 Loop time of 9.12e-07 on 1 procs for 0 steps with 72 atoms 219.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160036 ave 160036 max 160036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160036 Ave neighs/atom = 2222.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1018.0933997744272119 variable argminscale string $(v_currscale) variable argminscale string 0.99975000000000002753 variable argminstep string $(v_stepnum) variable argminstep string -1 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047242352608926438395 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047242352608926438395 14.997904817766073648 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047242352608926438395 14.997904817766073648 y final 0.034550534193889974321 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047242352608926438395 14.997904817766073648 y final 0.034550534193889974321 8.6386232031810870069 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047242352608926438395 14.997904817766073648 y final 0.034550534193889974321 8.6386232031810870069 z final 0.02239058166920443807 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047242352608926438395 14.997904817766073648 y final 0.034550534193889974321 8.6386232031810870069 z final 0.02239058166920443807 5.6251970016342438541 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047242352608926438395 14.997904817766073648 y final 0.034550534193889974321 8.6386232031810870069 z final 0.02239058166920443807 5.6251970016342438541 xy final -7.5377616043943220688e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047242352608926438395 14.997904817766073648 y final 0.034550534193889974321 8.6386232031810870069 z final 0.02239058166920443807 5.6251970016342438541 xy final -7.5377616043943220688e-09 xz final 0.008666338397676436045 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047242352608926438395 14.997904817766073648 y final 0.034550534193889974321 8.6386232031810870069 z final 0.02239058166920443807 5.6251970016342438541 xy final -7.5377616043943220688e-09 xz final 0.008666338397676436045 yz final 1.5518522256833976571e-09 remap Changing box ... triclinic box = (0.047242353 0.034541897 0.022384984) to (14.997905 8.6364635 5.6237907) with tilt (-7.5358772e-09 0.0086641718 1.5514643e-09) triclinic box = (0.047242353 0.034550534 0.022384984) to (14.997905 8.6386232 5.6237907) with tilt (-7.5358772e-09 0.0086641718 1.5514643e-09) triclinic box = (0.047242353 0.034550534 0.022390582) to (14.997905 8.6386232 5.625197) with tilt (-7.5358772e-09 0.0086641718 1.5514643e-09) triclinic box = (0.047242353 0.034550534 0.022390582) to (14.997905 8.6386232 5.625197) with tilt (-7.5377616e-09 0.0086641718 1.5514643e-09) triclinic box = (0.047242353 0.034550534 0.022390582) to (14.997905 8.6386232 5.625197) with tilt (-7.5377616e-09 0.0086663384 1.5514643e-09) triclinic box = (0.047242353 0.034550534 0.022390582) to (14.997905 8.6386232 5.625197) with tilt (-7.5377616e-09 0.0086663384 1.5518522e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276987 estimated absolute RMS force accuracy = 1.6509408e-05 estimated relative force accuracy = 1.1465149e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0020230982 -13.516732 -279.78743 1118.076 -743.60392 -0.0026463238 -894.29705 0.0015815236 -13.516732 -279.78743 1118.076 -743.60392 -0.0026463238 -894.29705 0.0015815236 Loop time of 7.42e-07 on 1 procs for 0 steps with 72 atoms 134.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159888 ave 159888 max 159888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159888 Ave neighs/atom = 2220.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 31.561533550567375528 variable argminscale string $(v_currscale) variable argminscale string 1 variable argminstep string $(v_stepnum) variable argminstep string 0 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04725416319707867463 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04725416319707867463 15.001654293970515752 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04725416319707867463 15.001654293970515752 y final 0.03455917182743845073 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04725416319707867463 15.001654293970515752 y final 0.03455917182743845073 8.640782858981882697 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04725416319707867463 15.001654293970515752 y final 0.03455917182743845073 8.640782858981882697 z final 0.022396179314621740553 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04725416319707867463 15.001654293970515752 y final 0.03455917182743845073 8.640782858981882697 z final 0.022396179314621740553 5.6266033008846525476 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04725416319707867463 15.001654293970515752 y final 0.03455917182743845073 8.640782858981882697 z final 0.022396179314621740553 5.6266033008846525476 xy final -7.5396460447954214583e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04725416319707867463 15.001654293970515752 y final 0.03455917182743845073 8.640782858981882697 z final 0.022396179314621740553 5.6266033008846525476 xy final -7.5396460447954214583e-09 xz final 0.0086685049822758566268 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04725416319707867463 15.001654293970515752 y final 0.03455917182743845073 8.640782858981882697 z final 0.022396179314621740553 5.6266033008846525476 xy final -7.5396460447954214583e-09 xz final 0.0086685049822758566268 yz final 1.5522401887398186951e-09 remap Changing box ... triclinic box = (0.047254163 0.034550534 0.022390582) to (15.001654 8.6386232 5.625197) with tilt (-7.5377616e-09 0.0086663384 1.5518522e-09) triclinic box = (0.047254163 0.034559172 0.022390582) to (15.001654 8.6407829 5.625197) with tilt (-7.5377616e-09 0.0086663384 1.5518522e-09) triclinic box = (0.047254163 0.034559172 0.022396179) to (15.001654 8.6407829 5.6266033) with tilt (-7.5377616e-09 0.0086663384 1.5518522e-09) triclinic box = (0.047254163 0.034559172 0.022396179) to (15.001654 8.6407829 5.6266033) with tilt (-7.539646e-09 0.0086663384 1.5518522e-09) triclinic box = (0.047254163 0.034559172 0.022396179) to (15.001654 8.6407829 5.6266033) with tilt (-7.539646e-09 0.008668505 1.5518522e-09) triclinic box = (0.047254163 0.034559172 0.022396179) to (15.001654 8.6407829 5.6266033) with tilt (-7.539646e-09 0.008668505 1.5522402e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1827673 estimated absolute RMS force accuracy = 1.650811e-05 estimated relative force accuracy = 1.1464248e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0021130721 -13.51673 -1211.4986 135.88286 -1779.2175 -0.015571682 -894.14033 -0.0088198965 -13.51673 -1211.4986 135.88286 -1779.2175 -0.015571682 -894.14033 -0.0088198965 Loop time of 6.61e-07 on 1 procs for 0 steps with 72 atoms 302.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159768 ave 159768 max 159768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159768 Ave neighs/atom = 2219 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 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 0.047265973785230896986 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047265973785230896986 15.00540377017495608 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047265973785230896986 15.00540377017495608 y final 0.0345678094609869202 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047265973785230896986 15.00540377017495608 y final 0.0345678094609869202 8.6429425147826766107 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047265973785230896986 15.00540377017495608 y final 0.0345678094609869202 8.6429425147826766107 z final 0.022401776960039039566 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047265973785230896986 15.00540377017495608 y final 0.0345678094609869202 8.6429425147826766107 z final 0.022401776960039039566 5.628009600135060353 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047265973785230896986 15.00540377017495608 y final 0.0345678094609869202 8.6429425147826766107 z final 0.022401776960039039566 5.628009600135060353 xy final -7.5415304851965191934e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047265973785230896986 15.00540377017495608 y final 0.0345678094609869202 8.6429425147826766107 z final 0.022401776960039039566 5.628009600135060353 xy final -7.5415304851965191934e-09 xz final 0.0086706715668752737392 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047265973785230896986 15.00540377017495608 y final 0.0345678094609869202 8.6429425147826766107 z final 0.022401776960039039566 5.628009600135060353 xy final -7.5415304851965191934e-09 xz final 0.0086706715668752737392 yz final 1.5526281517962393195e-09 remap Changing box ... triclinic box = (0.047265974 0.034559172 0.022396179) to (15.005404 8.6407829 5.6266033) with tilt (-7.539646e-09 0.008668505 1.5522402e-09) triclinic box = (0.047265974 0.034567809 0.022396179) to (15.005404 8.6429425 5.6266033) with tilt (-7.539646e-09 0.008668505 1.5522402e-09) triclinic box = (0.047265974 0.034567809 0.022401777) to (15.005404 8.6429425 5.6280096) with tilt (-7.539646e-09 0.008668505 1.5522402e-09) triclinic box = (0.047265974 0.034567809 0.022401777) to (15.005404 8.6429425 5.6280096) with tilt (-7.5415305e-09 0.008668505 1.5522402e-09) triclinic box = (0.047265974 0.034567809 0.022401777) to (15.005404 8.6429425 5.6280096) with tilt (-7.5415305e-09 0.0086706716 1.5522402e-09) triclinic box = (0.047265974 0.034567809 0.022401777) to (15.005404 8.6429425 5.6280096) with tilt (-7.5415305e-09 0.0086706716 1.5526282e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276474 estimated absolute RMS force accuracy = 1.6506817e-05 estimated relative force accuracy = 1.146335e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0039127787 -13.516723 -2140.8482 -843.9891 -2813.0155 -0.014141209 -893.82762 -0.00030244942 -13.516723 -2140.8482 -843.9891 -2813.0155 -0.014141209 -893.82762 -0.00030244942 Loop time of 9.61e-07 on 1 procs for 0 steps with 72 atoms 208.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.61e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159728 ave 159728 max 159728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159728 Ave neighs/atom = 2218.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047277784373383133221 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047277784373383133221 15.009153246379398183 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047277784373383133221 15.009153246379398183 y final 0.03457644709453538967 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047277784373383133221 15.009153246379398183 y final 0.03457644709453538967 8.6451021705834723008 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047277784373383133221 15.009153246379398183 y final 0.03457644709453538967 8.6451021705834723008 z final 0.022407374605456342048 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047277784373383133221 15.009153246379398183 y final 0.03457644709453538967 8.6451021705834723008 z final 0.022407374605456342048 5.6294158993854699347 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047277784373383133221 15.009153246379398183 y final 0.03457644709453538967 8.6451021705834723008 z final 0.022407374605456342048 5.6294158993854699347 xy final -7.5434149255976185829e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047277784373383133221 15.009153246379398183 y final 0.03457644709453538967 8.6451021705834723008 z final 0.022407374605456342048 5.6294158993854699347 xy final -7.5434149255976185829e-09 xz final 0.0086728381514746943209 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047277784373383133221 15.009153246379398183 y final 0.03457644709453538967 8.6451021705834723008 z final 0.022407374605456342048 5.6294158993854699347 xy final -7.5434149255976185829e-09 xz final 0.0086728381514746943209 yz final 1.5530161148526601507e-09 remap Changing box ... triclinic box = (0.047277784 0.034567809 0.022401777) to (15.009153 8.6429425 5.6280096) with tilt (-7.5415305e-09 0.0086706716 1.5526282e-09) triclinic box = (0.047277784 0.034576447 0.022401777) to (15.009153 8.6451022 5.6280096) with tilt (-7.5415305e-09 0.0086706716 1.5526282e-09) triclinic box = (0.047277784 0.034576447 0.022407375) to (15.009153 8.6451022 5.6294159) with tilt (-7.5415305e-09 0.0086706716 1.5526282e-09) triclinic box = (0.047277784 0.034576447 0.022407375) to (15.009153 8.6451022 5.6294159) with tilt (-7.5434149e-09 0.0086706716 1.5526282e-09) triclinic box = (0.047277784 0.034576447 0.022407375) to (15.009153 8.6451022 5.6294159) with tilt (-7.5434149e-09 0.0086728382 1.5526282e-09) triclinic box = (0.047277784 0.034576447 0.022407375) to (15.009153 8.6451022 5.6294159) with tilt (-7.5434149e-09 0.0086728382 1.5530161e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276218 estimated absolute RMS force accuracy = 1.6505527e-05 estimated relative force accuracy = 1.1462454e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0058881146 -13.516715 -3067.8995 -1821.5784 -3843.204 0.0031523866 -894.48314 -0.012111309 -13.516715 -3067.8995 -1821.5784 -3843.204 0.0031523866 -894.48314 -0.012111309 Loop time of 1.122e-06 on 1 procs for 0 steps with 72 atoms 267.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.122e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159628 ave 159628 max 159628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159628 Ave neighs/atom = 2217.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047289594961535362516 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047289594961535362516 15.012902722583838511 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047289594961535362516 15.012902722583838511 y final 0.03458508472808385914 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047289594961535362516 15.012902722583838511 y final 0.03458508472808385914 8.6472618263842679909 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047289594961535362516 15.012902722583838511 y final 0.03458508472808385914 8.6472618263842679909 z final 0.022412972250873641061 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047289594961535362516 15.012902722583838511 y final 0.03458508472808385914 8.6472618263842679909 z final 0.022412972250873641061 5.63082219863587774 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047289594961535362516 15.012902722583838511 y final 0.03458508472808385914 8.6472618263842679909 z final 0.022412972250873641061 5.63082219863587774 xy final -7.5452993659987163181e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047289594961535362516 15.012902722583838511 y final 0.03458508472808385914 8.6472618263842679909 z final 0.022412972250873641061 5.63082219863587774 xy final -7.5452993659987163181e-09 xz final 0.0086750047360741114333 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047289594961535362516 15.012902722583838511 y final 0.03458508472808385914 8.6472618263842679909 z final 0.022412972250873641061 5.63082219863587774 xy final -7.5452993659987163181e-09 xz final 0.0086750047360741114333 yz final 1.5534040779090809819e-09 remap Changing box ... triclinic box = (0.047289595 0.034576447 0.022407375) to (15.012903 8.6451022 5.6294159) with tilt (-7.5434149e-09 0.0086728382 1.5530161e-09) triclinic box = (0.047289595 0.034585085 0.022407375) to (15.012903 8.6472618 5.6294159) with tilt (-7.5434149e-09 0.0086728382 1.5530161e-09) triclinic box = (0.047289595 0.034585085 0.022412972) to (15.012903 8.6472618 5.6308222) with tilt (-7.5434149e-09 0.0086728382 1.5530161e-09) triclinic box = (0.047289595 0.034585085 0.022412972) to (15.012903 8.6472618 5.6308222) with tilt (-7.5452994e-09 0.0086728382 1.5530161e-09) triclinic box = (0.047289595 0.034585085 0.022412972) to (15.012903 8.6472618 5.6308222) with tilt (-7.5452994e-09 0.0086750047 1.5530161e-09) triclinic box = (0.047289595 0.034585085 0.022412972) to (15.012903 8.6472618 5.6308222) with tilt (-7.5452994e-09 0.0086750047 1.5534041e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275961 estimated absolute RMS force accuracy = 1.6504241e-05 estimated relative force accuracy = 1.1461561e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0078723857 -13.516695 -3991.5274 -2794.9681 -4869.0508 0.013547278 -894.3072 -0.0093398114 -13.516695 -3991.5274 -2794.9681 -4869.0508 0.013547278 -894.3072 -0.0093398114 Loop time of 7.12e-07 on 1 procs for 0 steps with 72 atoms 280.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.12e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159544 ave 159544 max 159544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159544 Ave neighs/atom = 2215.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047301405549687591812 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047301405549687591812 15.016652198788280614 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047301405549687591812 15.016652198788280614 y final 0.034593722361632335549 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047301405549687591812 15.016652198788280614 y final 0.034593722361632335549 8.649421482185063681 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047301405549687591812 15.016652198788280614 y final 0.034593722361632335549 8.649421482185063681 z final 0.022418569896290943544 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047301405549687591812 15.016652198788280614 y final 0.034593722361632335549 8.649421482185063681 z final 0.022418569896290943544 5.6322284978862864335 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047301405549687591812 15.016652198788280614 y final 0.034593722361632335549 8.649421482185063681 z final 0.022418569896290943544 5.6322284978862864335 xy final -7.5471838063998140532e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047301405549687591812 15.016652198788280614 y final 0.034593722361632335549 8.649421482185063681 z final 0.022418569896290943544 5.6322284978862864335 xy final -7.5471838063998140532e-09 xz final 0.0086771713206735320151 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047301405549687591812 15.016652198788280614 y final 0.034593722361632335549 8.649421482185063681 z final 0.022418569896290943544 5.6322284978862864335 xy final -7.5471838063998140532e-09 xz final 0.0086771713206735320151 yz final 1.5537920409655018131e-09 remap Changing box ... triclinic box = (0.047301406 0.034585085 0.022412972) to (15.016652 8.6472618 5.6308222) with tilt (-7.5452994e-09 0.0086750047 1.5534041e-09) triclinic box = (0.047301406 0.034593722 0.022412972) to (15.016652 8.6494215 5.6308222) with tilt (-7.5452994e-09 0.0086750047 1.5534041e-09) triclinic box = (0.047301406 0.034593722 0.02241857) to (15.016652 8.6494215 5.6322285) with tilt (-7.5452994e-09 0.0086750047 1.5534041e-09) triclinic box = (0.047301406 0.034593722 0.02241857) to (15.016652 8.6494215 5.6322285) with tilt (-7.5471838e-09 0.0086750047 1.5534041e-09) triclinic box = (0.047301406 0.034593722 0.02241857) to (15.016652 8.6494215 5.6322285) with tilt (-7.5471838e-09 0.0086771713 1.5534041e-09) triclinic box = (0.047301406 0.034593722 0.02241857) to (15.016652 8.6494215 5.6322285) with tilt (-7.5471838e-09 0.0086771713 1.553792e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275705 estimated absolute RMS force accuracy = 1.6502959e-05 estimated relative force accuracy = 1.1460671e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0098441072 -13.516676 -4911.5896 -3765.1312 -5894.9914 0.0034255247 -894.30163 -0.013470038 -13.516676 -4911.5896 -3765.1312 -5894.9914 0.0034255247 -894.30163 -0.013470038 Loop time of 8.41e-07 on 1 procs for 0 steps with 72 atoms 118.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.41e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159464 ave 159464 max 159464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159464 Ave neighs/atom = 2214.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047313216137839828046 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047313216137839828046 15.020401674992724494 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047313216137839828046 15.020401674992724494 y final 0.034602359995180811958 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047313216137839828046 15.020401674992724494 y final 0.034602359995180811958 8.651581137985859371 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047313216137839828046 15.020401674992724494 y final 0.034602359995180811958 8.651581137985859371 z final 0.022424167541708246026 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047313216137839828046 15.020401674992724494 y final 0.034602359995180811958 8.651581137985859371 z final 0.022424167541708246026 5.6336347971366951271 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047313216137839828046 15.020401674992724494 y final 0.034602359995180811958 8.651581137985859371 z final 0.022424167541708246026 5.6336347971366951271 xy final -7.5490682468009134427e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047313216137839828046 15.020401674992724494 y final 0.034602359995180811958 8.651581137985859371 z final 0.022424167541708246026 5.6336347971366951271 xy final -7.5490682468009134427e-09 xz final 0.0086793379052729508621 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047313216137839828046 15.020401674992724494 y final 0.034602359995180811958 8.651581137985859371 z final 0.022424167541708246026 5.6336347971366951271 xy final -7.5490682468009134427e-09 xz final 0.0086793379052729508621 yz final 1.5541800040219228512e-09 remap Changing box ... triclinic box = (0.047313216 0.034593722 0.02241857) to (15.020402 8.6494215 5.6322285) with tilt (-7.5471838e-09 0.0086771713 1.553792e-09) triclinic box = (0.047313216 0.03460236 0.02241857) to (15.020402 8.6515811 5.6322285) with tilt (-7.5471838e-09 0.0086771713 1.553792e-09) triclinic box = (0.047313216 0.03460236 0.022424168) to (15.020402 8.6515811 5.6336348) with tilt (-7.5471838e-09 0.0086771713 1.553792e-09) triclinic box = (0.047313216 0.03460236 0.022424168) to (15.020402 8.6515811 5.6336348) with tilt (-7.5490682e-09 0.0086771713 1.553792e-09) triclinic box = (0.047313216 0.03460236 0.022424168) to (15.020402 8.6515811 5.6336348) with tilt (-7.5490682e-09 0.0086793379 1.553792e-09) triclinic box = (0.047313216 0.03460236 0.022424168) to (15.020402 8.6515811 5.6336348) with tilt (-7.5490682e-09 0.0086793379 1.55418e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275449 estimated absolute RMS force accuracy = 1.6501681e-05 estimated relative force accuracy = 1.1459783e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.011808131 -13.516651 -5830.1075 -4733.5443 -6915.0228 0.0042574793 -894.54393 0.0049070222 -13.516651 -5830.1075 -4733.5443 -6915.0228 0.0042574793 -894.54393 0.0049070222 Loop time of 8.42e-07 on 1 procs for 0 steps with 72 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159444 ave 159444 max 159444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159444 Ave neighs/atom = 2214.5 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 0.047325026725992057341 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047325026725992057341 15.024151151197163045 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047325026725992057341 15.024151151197163045 y final 0.034610997628729281428 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047325026725992057341 15.024151151197163045 y final 0.034610997628729281428 8.6537407937866532848 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047325026725992057341 15.024151151197163045 y final 0.034610997628729281428 8.6537407937866532848 z final 0.02242976518712554504 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047325026725992057341 15.024151151197163045 y final 0.034610997628729281428 8.6537407937866532848 z final 0.02242976518712554504 5.6350410963871029324 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047325026725992057341 15.024151151197163045 y final 0.034610997628729281428 8.6537407937866532848 z final 0.02242976518712554504 5.6350410963871029324 xy final -7.5509526872020111778e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047325026725992057341 15.024151151197163045 y final 0.034610997628729281428 8.6537407937866532848 z final 0.02242976518712554504 5.6350410963871029324 xy final -7.5509526872020111778e-09 xz final 0.0086815044898723697092 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047325026725992057341 15.024151151197163045 y final 0.034610997628729281428 8.6537407937866532848 z final 0.02242976518712554504 5.6350410963871029324 xy final -7.5509526872020111778e-09 xz final 0.0086815044898723697092 yz final 1.5545679670783434756e-09 remap Changing box ... triclinic box = (0.047325027 0.03460236 0.022424168) to (15.024151 8.6515811 5.6336348) with tilt (-7.5490682e-09 0.0086793379 1.55418e-09) triclinic box = (0.047325027 0.034610998 0.022424168) to (15.024151 8.6537408 5.6336348) with tilt (-7.5490682e-09 0.0086793379 1.55418e-09) triclinic box = (0.047325027 0.034610998 0.022429765) to (15.024151 8.6537408 5.6350411) with tilt (-7.5490682e-09 0.0086793379 1.55418e-09) triclinic box = (0.047325027 0.034610998 0.022429765) to (15.024151 8.6537408 5.6350411) with tilt (-7.5509527e-09 0.0086793379 1.55418e-09) triclinic box = (0.047325027 0.034610998 0.022429765) to (15.024151 8.6537408 5.6350411) with tilt (-7.5509527e-09 0.0086815045 1.55418e-09) triclinic box = (0.047325027 0.034610998 0.022429765) to (15.024151 8.6537408 5.6350411) with tilt (-7.5509527e-09 0.0086815045 1.554568e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275193 estimated absolute RMS force accuracy = 1.6500407e-05 estimated relative force accuracy = 1.1458898e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.013772391 -13.516622 -6745.5696 -5698.1064 -7932.7122 0.0012928625 -894.03547 0.0021568672 -13.516622 -6745.5696 -5698.1064 -7932.7122 0.0012928625 -894.03547 0.0021568672 Loop time of 8.22e-07 on 1 procs for 0 steps with 72 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 | | 8.22e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159384 ave 159384 max 159384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159384 Ave neighs/atom = 2213.6667 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 0.047336837314144293576 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047336837314144293576 15.027900627401605149 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047336837314144293576 15.027900627401605149 y final 0.034619635262277750898 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047336837314144293576 15.027900627401605149 y final 0.034619635262277750898 8.6559004495874489749 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047336837314144293576 15.027900627401605149 y final 0.034619635262277750898 8.6559004495874489749 z final 0.022435362832542847522 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047336837314144293576 15.027900627401605149 y final 0.034619635262277750898 8.6559004495874489749 z final 0.022435362832542847522 5.6364473956375125141 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047336837314144293576 15.027900627401605149 y final 0.034619635262277750898 8.6559004495874489749 z final 0.022435362832542847522 5.6364473956375125141 xy final -7.5528371276031105673e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047336837314144293576 15.027900627401605149 y final 0.034619635262277750898 8.6559004495874489749 z final 0.022435362832542847522 5.6364473956375125141 xy final -7.5528371276031105673e-09 xz final 0.0086836710744717885563 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047336837314144293576 15.027900627401605149 y final 0.034619635262277750898 8.6559004495874489749 z final 0.022435362832542847522 5.6364473956375125141 xy final -7.5528371276031105673e-09 xz final 0.0086836710744717885563 yz final 1.5549559301347645136e-09 remap Changing box ... triclinic box = (0.047336837 0.034610998 0.022429765) to (15.027901 8.6537408 5.6350411) with tilt (-7.5509527e-09 0.0086815045 1.554568e-09) triclinic box = (0.047336837 0.034619635 0.022429765) to (15.027901 8.6559004 5.6350411) with tilt (-7.5509527e-09 0.0086815045 1.554568e-09) triclinic box = (0.047336837 0.034619635 0.022435363) to (15.027901 8.6559004 5.6364474) with tilt (-7.5509527e-09 0.0086815045 1.554568e-09) triclinic box = (0.047336837 0.034619635 0.022435363) to (15.027901 8.6559004 5.6364474) with tilt (-7.5528371e-09 0.0086815045 1.554568e-09) triclinic box = (0.047336837 0.034619635 0.022435363) to (15.027901 8.6559004 5.6364474) with tilt (-7.5528371e-09 0.0086836711 1.554568e-09) triclinic box = (0.047336837 0.034619635 0.022435363) to (15.027901 8.6559004 5.6364474) with tilt (-7.5528371e-09 0.0086836711 1.5549559e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274937 estimated absolute RMS force accuracy = 1.6499137e-05 estimated relative force accuracy = 1.1458016e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.015734244 -13.516584 -7657.9294 -6658.2288 -8947.3877 -0.0066219102 -893.65178 0.019933177 -13.516584 -7657.9294 -6658.2288 -8947.3877 -0.0066219102 -893.65178 0.019933177 Loop time of 6.32e-07 on 1 procs for 0 steps with 72 atoms 158.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.32e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159304 ave 159304 max 159304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159304 Ave neighs/atom = 2212.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04734864790229652981 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04734864790229652981 15.031650103606049029 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04734864790229652981 15.031650103606049029 y final 0.034628272895826227307 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04734864790229652981 15.031650103606049029 y final 0.034628272895826227307 8.6580601053882446649 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04734864790229652981 15.031650103606049029 y final 0.034628272895826227307 8.6580601053882446649 z final 0.022440960477960150005 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04734864790229652981 15.031650103606049029 y final 0.034628272895826227307 8.6580601053882446649 z final 0.022440960477960150005 5.6378536948879212076 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04734864790229652981 15.031650103606049029 y final 0.034628272895826227307 8.6580601053882446649 z final 0.022440960477960150005 5.6378536948879212076 xy final -7.5547215680042099568e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04734864790229652981 15.031650103606049029 y final 0.034628272895826227307 8.6580601053882446649 z final 0.022440960477960150005 5.6378536948879212076 xy final -7.5547215680042099568e-09 xz final 0.0086858376590712091381 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04734864790229652981 15.031650103606049029 y final 0.034628272895826227307 8.6580601053882446649 z final 0.022440960477960150005 5.6378536948879212076 xy final -7.5547215680042099568e-09 xz final 0.0086858376590712091381 yz final 1.5553438931911853448e-09 remap Changing box ... triclinic box = (0.047348648 0.034619635 0.022435363) to (15.03165 8.6559004 5.6364474) with tilt (-7.5528371e-09 0.0086836711 1.5549559e-09) triclinic box = (0.047348648 0.034628273 0.022435363) to (15.03165 8.6580601 5.6364474) with tilt (-7.5528371e-09 0.0086836711 1.5549559e-09) triclinic box = (0.047348648 0.034628273 0.02244096) to (15.03165 8.6580601 5.6378537) with tilt (-7.5528371e-09 0.0086836711 1.5549559e-09) triclinic box = (0.047348648 0.034628273 0.02244096) to (15.03165 8.6580601 5.6378537) with tilt (-7.5547216e-09 0.0086836711 1.5549559e-09) triclinic box = (0.047348648 0.034628273 0.02244096) to (15.03165 8.6580601 5.6378537) with tilt (-7.5547216e-09 0.0086858377 1.5549559e-09) triclinic box = (0.047348648 0.034628273 0.02244096) to (15.03165 8.6580601 5.6378537) with tilt (-7.5547216e-09 0.0086858377 1.5553439e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274681 estimated absolute RMS force accuracy = 1.6497871e-05 estimated relative force accuracy = 1.1457137e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.017688055 -13.516549 -8567.721 -7619.007 -9959.0503 -0.0069268217 -893.31513 -0.0036553765 -13.516549 -8567.721 -7619.007 -9959.0503 -0.0069268217 -893.31513 -0.0036553765 Loop time of 1.002e-06 on 1 procs for 0 steps with 72 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.002e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159240 ave 159240 max 159240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159240 Ave neighs/atom = 2211.6667 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 0.047360458490448752167 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047360458490448752167 15.03539957981048758 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047360458490448752167 15.03539957981048758 y final 0.034636910529374696777 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047360458490448752167 15.03539957981048758 y final 0.034636910529374696777 8.6602197611890385787 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047360458490448752167 15.03539957981048758 y final 0.034636910529374696777 8.6602197611890385787 z final 0.022446558123377449018 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047360458490448752167 15.03539957981048758 y final 0.034636910529374696777 8.6602197611890385787 z final 0.022446558123377449018 5.639259994138329013 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047360458490448752167 15.03539957981048758 y final 0.034636910529374696777 8.6602197611890385787 z final 0.022446558123377449018 5.639259994138329013 xy final -7.556606008405307692e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047360458490448752167 15.03539957981048758 y final 0.034636910529374696777 8.6602197611890385787 z final 0.022446558123377449018 5.639259994138329013 xy final -7.556606008405307692e-09 xz final 0.0086880042436706262504 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047360458490448752167 15.03539957981048758 y final 0.034636910529374696777 8.6602197611890385787 z final 0.022446558123377449018 5.639259994138329013 xy final -7.556606008405307692e-09 xz final 0.0086880042436706262504 yz final 1.5557318562476059692e-09 remap Changing box ... triclinic box = (0.047360458 0.034628273 0.02244096) to (15.0354 8.6580601 5.6378537) with tilt (-7.5547216e-09 0.0086858377 1.5553439e-09) triclinic box = (0.047360458 0.034636911 0.02244096) to (15.0354 8.6602198 5.6378537) with tilt (-7.5547216e-09 0.0086858377 1.5553439e-09) triclinic box = (0.047360458 0.034636911 0.022446558) to (15.0354 8.6602198 5.63926) with tilt (-7.5547216e-09 0.0086858377 1.5553439e-09) triclinic box = (0.047360458 0.034636911 0.022446558) to (15.0354 8.6602198 5.63926) with tilt (-7.556606e-09 0.0086858377 1.5553439e-09) triclinic box = (0.047360458 0.034636911 0.022446558) to (15.0354 8.6602198 5.63926) with tilt (-7.556606e-09 0.0086880042 1.5553439e-09) triclinic box = (0.047360458 0.034636911 0.022446558) to (15.0354 8.6602198 5.63926) with tilt (-7.556606e-09 0.0086880042 1.5557319e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274425 estimated absolute RMS force accuracy = 1.6496609e-05 estimated relative force accuracy = 1.1456261e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.019633888 -13.516504 -9474.81 -8574.7286 -10965.962 -0.0091308571 -893.56295 0.00079965523 -13.516504 -9474.81 -8574.7286 -10965.962 -0.0091308571 -893.56295 0.00079965523 Loop time of 8.62e-07 on 1 procs for 0 steps with 72 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.62e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159192 ave 159192 max 159192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159192 Ave neighs/atom = 2211 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 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 0.047372269078600988401 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047372269078600988401 15.03914905601493146 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047372269078600988401 15.03914905601493146 y final 0.034645548162923173185 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047372269078600988401 15.03914905601493146 y final 0.034645548162923173185 8.6623794169898360451 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047372269078600988401 15.03914905601493146 y final 0.034645548162923173185 8.6623794169898360451 z final 0.0224521557687947515 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047372269078600988401 15.03914905601493146 y final 0.034645548162923173185 8.6623794169898360451 z final 0.0224521557687947515 5.6406662933887385947 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047372269078600988401 15.03914905601493146 y final 0.034645548162923173185 8.6623794169898360451 z final 0.0224521557687947515 5.6406662933887385947 xy final -7.5584904488064070815e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047372269078600988401 15.03914905601493146 y final 0.034645548162923173185 8.6623794169898360451 z final 0.0224521557687947515 5.6406662933887385947 xy final -7.5584904488064070815e-09 xz final 0.0086901708282700468322 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047372269078600988401 15.03914905601493146 y final 0.034645548162923173185 8.6623794169898360451 z final 0.0224521557687947515 5.6406662933887385947 xy final -7.5584904488064070815e-09 xz final 0.0086901708282700468322 yz final 1.5561198193040270072e-09 remap Changing box ... triclinic box = (0.047372269 0.034636911 0.022446558) to (15.039149 8.6602198 5.63926) with tilt (-7.556606e-09 0.0086880042 1.5557319e-09) triclinic box = (0.047372269 0.034645548 0.022446558) to (15.039149 8.6623794 5.63926) with tilt (-7.556606e-09 0.0086880042 1.5557319e-09) triclinic box = (0.047372269 0.034645548 0.022452156) to (15.039149 8.6623794 5.6406663) with tilt (-7.556606e-09 0.0086880042 1.5557319e-09) triclinic box = (0.047372269 0.034645548 0.022452156) to (15.039149 8.6623794 5.6406663) with tilt (-7.5584904e-09 0.0086880042 1.5557319e-09) triclinic box = (0.047372269 0.034645548 0.022452156) to (15.039149 8.6623794 5.6406663) with tilt (-7.5584904e-09 0.0086901708 1.5557319e-09) triclinic box = (0.047372269 0.034645548 0.022452156) to (15.039149 8.6623794 5.6406663) with tilt (-7.5584904e-09 0.0086901708 1.5561198e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274169 estimated absolute RMS force accuracy = 1.6495351e-05 estimated relative force accuracy = 1.1455387e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.02157826 -13.516456 -10377.939 -9527.5973 -11972.973 -0.0030977666 -892.90233 -0.0015455658 -13.516456 -10377.939 -9527.5973 -11972.973 -0.0030977666 -892.90233 -0.0015455658 Loop time of 7.81e-07 on 1 procs for 0 steps with 72 atoms 256.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.81e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159152 ave 159152 max 159152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159152 Ave neighs/atom = 2210.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047384079666753210758 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047384079666753210758 15.042898532219370011 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047384079666753210758 15.042898532219370011 y final 0.034654185796471642655 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047384079666753210758 15.042898532219370011 y final 0.034654185796471642655 8.6645390727906299588 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047384079666753210758 15.042898532219370011 y final 0.034654185796471642655 8.6645390727906299588 z final 0.022457753414212050513 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047384079666753210758 15.042898532219370011 y final 0.034654185796471642655 8.6645390727906299588 z final 0.022457753414212050513 5.6420725926391464 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047384079666753210758 15.042898532219370011 y final 0.034654185796471642655 8.6645390727906299588 z final 0.022457753414212050513 5.6420725926391464 xy final -7.5603748892075048166e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047384079666753210758 15.042898532219370011 y final 0.034654185796471642655 8.6645390727906299588 z final 0.022457753414212050513 5.6420725926391464 xy final -7.5603748892075048166e-09 xz final 0.0086923374128694639446 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047384079666753210758 15.042898532219370011 y final 0.034654185796471642655 8.6645390727906299588 z final 0.022457753414212050513 5.6420725926391464 xy final -7.5603748892075048166e-09 xz final 0.0086923374128694639446 yz final 1.5565077823604476317e-09 remap Changing box ... triclinic box = (0.04738408 0.034645548 0.022452156) to (15.042899 8.6623794 5.6406663) with tilt (-7.5584904e-09 0.0086901708 1.5561198e-09) triclinic box = (0.04738408 0.034654186 0.022452156) to (15.042899 8.6645391 5.6406663) with tilt (-7.5584904e-09 0.0086901708 1.5561198e-09) triclinic box = (0.04738408 0.034654186 0.022457753) to (15.042899 8.6645391 5.6420726) with tilt (-7.5584904e-09 0.0086901708 1.5561198e-09) triclinic box = (0.04738408 0.034654186 0.022457753) to (15.042899 8.6645391 5.6420726) with tilt (-7.5603749e-09 0.0086901708 1.5561198e-09) triclinic box = (0.04738408 0.034654186 0.022457753) to (15.042899 8.6645391 5.6420726) with tilt (-7.5603749e-09 0.0086923374 1.5561198e-09) triclinic box = (0.04738408 0.034654186 0.022457753) to (15.042899 8.6645391 5.6420726) with tilt (-7.5603749e-09 0.0086923374 1.5565078e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273913 estimated absolute RMS force accuracy = 1.6494097e-05 estimated relative force accuracy = 1.1454516e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.023517435 -13.516406 -11279.611 -10477.936 -12975.122 0.0043025403 -892.75658 -0.0015645977 -13.516406 -11279.611 -10477.936 -12975.122 0.0043025403 -892.75658 -0.0015645977 Loop time of 9.52e-07 on 1 procs for 0 steps with 72 atoms 210.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.52e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159112 ave 159112 max 159112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159112 Ave neighs/atom = 2209.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047395890254905446992 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047395890254905446992 15.046648008423813891 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047395890254905446992 15.046648008423813891 y final 0.034662823430020119064 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047395890254905446992 15.046648008423813891 y final 0.034662823430020119064 8.6666987285914256489 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047395890254905446992 15.046648008423813891 y final 0.034662823430020119064 8.6666987285914256489 z final 0.022463351059629352996 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047395890254905446992 15.046648008423813891 y final 0.034662823430020119064 8.6666987285914256489 z final 0.022463351059629352996 5.6434788918895550935 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047395890254905446992 15.046648008423813891 y final 0.034662823430020119064 8.6666987285914256489 z final 0.022463351059629352996 5.6434788918895550935 xy final -7.5622593296086042061e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047395890254905446992 15.046648008423813891 y final 0.034662823430020119064 8.6666987285914256489 z final 0.022463351059629352996 5.6434788918895550935 xy final -7.5622593296086042061e-09 xz final 0.0086945039974688845263 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047395890254905446992 15.046648008423813891 y final 0.034662823430020119064 8.6666987285914256489 z final 0.022463351059629352996 5.6434788918895550935 xy final -7.5622593296086042061e-09 xz final 0.0086945039974688845263 yz final 1.5568957454168686697e-09 remap Changing box ... triclinic box = (0.04739589 0.034654186 0.022457753) to (15.046648 8.6645391 5.6420726) with tilt (-7.5603749e-09 0.0086923374 1.5565078e-09) triclinic box = (0.04739589 0.034662823 0.022457753) to (15.046648 8.6666987 5.6420726) with tilt (-7.5603749e-09 0.0086923374 1.5565078e-09) triclinic box = (0.04739589 0.034662823 0.022463351) to (15.046648 8.6666987 5.6434789) with tilt (-7.5603749e-09 0.0086923374 1.5565078e-09) triclinic box = (0.04739589 0.034662823 0.022463351) to (15.046648 8.6666987 5.6434789) with tilt (-7.5622593e-09 0.0086923374 1.5565078e-09) triclinic box = (0.04739589 0.034662823 0.022463351) to (15.046648 8.6666987 5.6434789) with tilt (-7.5622593e-09 0.008694504 1.5565078e-09) triclinic box = (0.04739589 0.034662823 0.022463351) to (15.046648 8.6666987 5.6434789) with tilt (-7.5622593e-09 0.008694504 1.5568957e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273658 estimated absolute RMS force accuracy = 1.6492847e-05 estimated relative force accuracy = 1.1453648e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.025450073 -13.516347 -12176.678 -11425.626 -13972.492 -0.011526329 -892.57276 -0.0035678427 -13.516347 -12176.678 -11425.626 -13972.492 -0.011526329 -892.57276 -0.0035678427 Loop time of 7.52e-07 on 1 procs for 0 steps with 72 atoms 133.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159008 ave 159008 max 159008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159008 Ave neighs/atom = 2208.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047407700843057683227 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047407700843057683227 15.050397484628255995 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047407700843057683227 15.050397484628255995 y final 0.034671461063568588534 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047407700843057683227 15.050397484628255995 y final 0.034671461063568588534 8.668858384392221339 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047407700843057683227 15.050397484628255995 y final 0.034671461063568588534 8.668858384392221339 z final 0.022468948705046655479 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047407700843057683227 15.050397484628255995 y final 0.034671461063568588534 8.668858384392221339 z final 0.022468948705046655479 5.6448851911399637871 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047407700843057683227 15.050397484628255995 y final 0.034671461063568588534 8.668858384392221339 z final 0.022468948705046655479 5.6448851911399637871 xy final -7.5641437700097019413e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047407700843057683227 15.050397484628255995 y final 0.034671461063568588534 8.668858384392221339 z final 0.022468948705046655479 5.6448851911399637871 xy final -7.5641437700097019413e-09 xz final 0.0086966705820683033734 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047407700843057683227 15.050397484628255995 y final 0.034671461063568588534 8.668858384392221339 z final 0.022468948705046655479 5.6448851911399637871 xy final -7.5641437700097019413e-09 xz final 0.0086966705820683033734 yz final 1.5572837084732897077e-09 remap Changing box ... triclinic box = (0.047407701 0.034662823 0.022463351) to (15.050397 8.6666987 5.6434789) with tilt (-7.5622593e-09 0.008694504 1.5568957e-09) triclinic box = (0.047407701 0.034671461 0.022463351) to (15.050397 8.6688584 5.6434789) with tilt (-7.5622593e-09 0.008694504 1.5568957e-09) triclinic box = (0.047407701 0.034671461 0.022468949) to (15.050397 8.6688584 5.6448852) with tilt (-7.5622593e-09 0.008694504 1.5568957e-09) triclinic box = (0.047407701 0.034671461 0.022468949) to (15.050397 8.6688584 5.6448852) with tilt (-7.5641438e-09 0.008694504 1.5568957e-09) triclinic box = (0.047407701 0.034671461 0.022468949) to (15.050397 8.6688584 5.6448852) with tilt (-7.5641438e-09 0.0086966706 1.5568957e-09) triclinic box = (0.047407701 0.034671461 0.022468949) to (15.050397 8.6688584 5.6448852) with tilt (-7.5641438e-09 0.0086966706 1.5572837e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273402 estimated absolute RMS force accuracy = 1.6491601e-05 estimated relative force accuracy = 1.1452783e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.027378972 -13.516285 -13071.555 -12369.693 -14968.074 -0.0025654435 -892.49961 -0.00062940055 -13.516285 -13071.555 -12369.693 -14968.074 -0.0025654435 -892.49961 -0.00062940055 Loop time of 6.12e-07 on 1 procs for 0 steps with 72 atoms 163.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.12e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158900 ave 158900 max 158900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158900 Ave neighs/atom = 2206.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047419511431209905583 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047419511431209905583 15.054146960832694546 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047419511431209905583 15.054146960832694546 y final 0.034680098697117058004 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047419511431209905583 15.054146960832694546 y final 0.034680098697117058004 8.6710180401930152527 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047419511431209905583 15.054146960832694546 y final 0.034680098697117058004 8.6710180401930152527 z final 0.022474546350463954492 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047419511431209905583 15.054146960832694546 y final 0.034680098697117058004 8.6710180401930152527 z final 0.022474546350463954492 5.6462914903903715924 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047419511431209905583 15.054146960832694546 y final 0.034680098697117058004 8.6710180401930152527 z final 0.022474546350463954492 5.6462914903903715924 xy final -7.5660282104107996764e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047419511431209905583 15.054146960832694546 y final 0.034680098697117058004 8.6710180401930152527 z final 0.022474546350463954492 5.6462914903903715924 xy final -7.5660282104107996764e-09 xz final 0.0086988371666677222205 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047419511431209905583 15.054146960832694546 y final 0.034680098697117058004 8.6710180401930152527 z final 0.022474546350463954492 5.6462914903903715924 xy final -7.5660282104107996764e-09 xz final 0.0086988371666677222205 yz final 1.5576716715297103321e-09 remap Changing box ... triclinic box = (0.047419511 0.034671461 0.022468949) to (15.054147 8.6688584 5.6448852) with tilt (-7.5641438e-09 0.0086966706 1.5572837e-09) triclinic box = (0.047419511 0.034680099 0.022468949) to (15.054147 8.671018 5.6448852) with tilt (-7.5641438e-09 0.0086966706 1.5572837e-09) triclinic box = (0.047419511 0.034680099 0.022474546) to (15.054147 8.671018 5.6462915) with tilt (-7.5641438e-09 0.0086966706 1.5572837e-09) triclinic box = (0.047419511 0.034680099 0.022474546) to (15.054147 8.671018 5.6462915) with tilt (-7.5660282e-09 0.0086966706 1.5572837e-09) triclinic box = (0.047419511 0.034680099 0.022474546) to (15.054147 8.671018 5.6462915) with tilt (-7.5660282e-09 0.0086988372 1.5572837e-09) triclinic box = (0.047419511 0.034680099 0.022474546) to (15.054147 8.671018 5.6462915) with tilt (-7.5660282e-09 0.0086988372 1.5576717e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273146 estimated absolute RMS force accuracy = 1.649036e-05 estimated relative force accuracy = 1.1451921e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.029307263 -13.516219 -13964.543 -13310.376 -15961.436 0.0084425358 -892.35609 0.0036177193 -13.516219 -13964.543 -13310.376 -15961.436 0.0084425358 -892.35609 0.0036177193 Loop time of 7.02e-07 on 1 procs for 0 steps with 72 atoms 284.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158820 ave 158820 max 158820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158820 Ave neighs/atom = 2205.8333 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 0.047431322019362141817 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047431322019362141817 15.057896437037138426 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047431322019362141817 15.057896437037138426 y final 0.034688736330665534413 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047431322019362141817 15.057896437037138426 y final 0.034688736330665534413 8.6731776959938109428 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047431322019362141817 15.057896437037138426 y final 0.034688736330665534413 8.6731776959938109428 z final 0.022480143995881256974 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047431322019362141817 15.057896437037138426 y final 0.034688736330665534413 8.6731776959938109428 z final 0.022480143995881256974 5.6476977896407811741 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047431322019362141817 15.057896437037138426 y final 0.034688736330665534413 8.6731776959938109428 z final 0.022480143995881256974 5.6476977896407811741 xy final -7.5679126508118990659e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047431322019362141817 15.057896437037138426 y final 0.034688736330665534413 8.6731776959938109428 z final 0.022480143995881256974 5.6476977896407811741 xy final -7.5679126508118990659e-09 xz final 0.0087010037512671410675 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047431322019362141817 15.057896437037138426 y final 0.034688736330665534413 8.6731776959938109428 z final 0.022480143995881256974 5.6476977896407811741 xy final -7.5679126508118990659e-09 xz final 0.0087010037512671410675 yz final 1.5580596345861311633e-09 remap Changing box ... triclinic box = (0.047431322 0.034680099 0.022474546) to (15.057896 8.671018 5.6462915) with tilt (-7.5660282e-09 0.0086988372 1.5576717e-09) triclinic box = (0.047431322 0.034688736 0.022474546) to (15.057896 8.6731777 5.6462915) with tilt (-7.5660282e-09 0.0086988372 1.5576717e-09) triclinic box = (0.047431322 0.034688736 0.022480144) to (15.057896 8.6731777 5.6476978) with tilt (-7.5660282e-09 0.0086988372 1.5576717e-09) triclinic box = (0.047431322 0.034688736 0.022480144) to (15.057896 8.6731777 5.6476978) with tilt (-7.5679127e-09 0.0086988372 1.5576717e-09) triclinic box = (0.047431322 0.034688736 0.022480144) to (15.057896 8.6731777 5.6476978) with tilt (-7.5679127e-09 0.0087010038 1.5576717e-09) triclinic box = (0.047431322 0.034688736 0.022480144) to (15.057896 8.6731777 5.6476978) with tilt (-7.5679127e-09 0.0087010038 1.5580596e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272891 estimated absolute RMS force accuracy = 1.6489123e-05 estimated relative force accuracy = 1.1451062e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.031228685 -13.516149 -14855.884 -14249.228 -16950.746 -0.0016310653 -891.92611 0.0080208631 -13.516149 -14855.884 -14249.228 -16950.746 -0.0016310653 -891.92611 0.0080208631 Loop time of 1.112e-06 on 1 procs for 0 steps with 72 atoms 179.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.112e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158780 ave 158780 max 158780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158780 Ave neighs/atom = 2205.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047443132607514378052 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047443132607514378052 15.06164591324158053 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047443132607514378052 15.06164591324158053 y final 0.034697373964214010822 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047443132607514378052 15.06164591324158053 y final 0.034697373964214010822 8.6753373517946066329 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047443132607514378052 15.06164591324158053 y final 0.034697373964214010822 8.6753373517946066329 z final 0.022485741641298559457 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047443132607514378052 15.06164591324158053 y final 0.034697373964214010822 8.6753373517946066329 z final 0.022485741641298559457 5.6491040888911898676 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047443132607514378052 15.06164591324158053 y final 0.034697373964214010822 8.6753373517946066329 z final 0.022485741641298559457 5.6491040888911898676 xy final -7.5697970912129984554e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047443132607514378052 15.06164591324158053 y final 0.034697373964214010822 8.6753373517946066329 z final 0.022485741641298559457 5.6491040888911898676 xy final -7.5697970912129984554e-09 xz final 0.0087031703358665616493 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047443132607514378052 15.06164591324158053 y final 0.034697373964214010822 8.6753373517946066329 z final 0.022485741641298559457 5.6491040888911898676 xy final -7.5697970912129984554e-09 xz final 0.0087031703358665616493 yz final 1.5584475976425522013e-09 remap Changing box ... triclinic box = (0.047443133 0.034688736 0.022480144) to (15.061646 8.6731777 5.6476978) with tilt (-7.5679127e-09 0.0087010038 1.5580596e-09) triclinic box = (0.047443133 0.034697374 0.022480144) to (15.061646 8.6753374 5.6476978) with tilt (-7.5679127e-09 0.0087010038 1.5580596e-09) triclinic box = (0.047443133 0.034697374 0.022485742) to (15.061646 8.6753374 5.6491041) with tilt (-7.5679127e-09 0.0087010038 1.5580596e-09) triclinic box = (0.047443133 0.034697374 0.022485742) to (15.061646 8.6753374 5.6491041) with tilt (-7.5697971e-09 0.0087010038 1.5580596e-09) triclinic box = (0.047443133 0.034697374 0.022485742) to (15.061646 8.6753374 5.6491041) with tilt (-7.5697971e-09 0.0087031703 1.5580596e-09) triclinic box = (0.047443133 0.034697374 0.022485742) to (15.061646 8.6753374 5.6491041) with tilt (-7.5697971e-09 0.0087031703 1.5584476e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272635 estimated absolute RMS force accuracy = 1.648789e-05 estimated relative force accuracy = 1.1450206e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.033143251 -13.516074 -15740.892 -15184.338 -17937.219 0.0064865491 -892.44473 -0.012081552 -13.516074 -15740.892 -15184.338 -17937.219 0.0064865491 -892.44473 -0.012081552 Loop time of 8.01e-07 on 1 procs for 0 steps with 72 atoms 124.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.01e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158644 ave 158644 max 158644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158644 Ave neighs/atom = 2203.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047454943195666607347 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047454943195666607347 15.065395389446020857 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047454943195666607347 15.065395389446020857 y final 0.034706011597762480292 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047454943195666607347 15.065395389446020857 y final 0.034706011597762480292 8.677497007595402323 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047454943195666607347 15.065395389446020857 y final 0.034706011597762480292 8.677497007595402323 z final 0.02249133928671585847 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047454943195666607347 15.065395389446020857 y final 0.034706011597762480292 8.677497007595402323 z final 0.02249133928671585847 5.650510388141597673 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047454943195666607347 15.065395389446020857 y final 0.034706011597762480292 8.677497007595402323 z final 0.02249133928671585847 5.650510388141597673 xy final -7.5716815316140961905e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047454943195666607347 15.065395389446020857 y final 0.034706011597762480292 8.677497007595402323 z final 0.02249133928671585847 5.650510388141597673 xy final -7.5716815316140961905e-09 xz final 0.0087053369204659787617 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047454943195666607347 15.065395389446020857 y final 0.034706011597762480292 8.677497007595402323 z final 0.02249133928671585847 5.650510388141597673 xy final -7.5716815316140961905e-09 xz final 0.0087053369204659787617 yz final 1.5588355606989728257e-09 remap Changing box ... triclinic box = (0.047454943 0.034697374 0.022485742) to (15.065395 8.6753374 5.6491041) with tilt (-7.5697971e-09 0.0087031703 1.5584476e-09) triclinic box = (0.047454943 0.034706012 0.022485742) to (15.065395 8.677497 5.6491041) with tilt (-7.5697971e-09 0.0087031703 1.5584476e-09) triclinic box = (0.047454943 0.034706012 0.022491339) to (15.065395 8.677497 5.6505104) with tilt (-7.5697971e-09 0.0087031703 1.5584476e-09) triclinic box = (0.047454943 0.034706012 0.022491339) to (15.065395 8.677497 5.6505104) with tilt (-7.5716815e-09 0.0087031703 1.5584476e-09) triclinic box = (0.047454943 0.034706012 0.022491339) to (15.065395 8.677497 5.6505104) with tilt (-7.5716815e-09 0.0087053369 1.5584476e-09) triclinic box = (0.047454943 0.034706012 0.022491339) to (15.065395 8.677497 5.6505104) with tilt (-7.5716815e-09 0.0087053369 1.5588356e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1827238 estimated absolute RMS force accuracy = 1.6486662e-05 estimated relative force accuracy = 1.1449353e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.035054461 -13.515994 -16626.143 -16117.635 -18920.887 -0.00091232988 -892.10937 0.00013296623 -13.515994 -16626.143 -16117.635 -18920.887 -0.00091232988 -892.10937 0.00013296623 Loop time of 6.01e-07 on 1 procs for 0 steps with 72 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158500 ave 158500 max 158500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158500 Ave neighs/atom = 2201.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047466753783818843582 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047466753783818843582 15.069144865650462961 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047466753783818843582 15.069144865650462961 y final 0.034714649231310949762 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047466753783818843582 15.069144865650462961 y final 0.034714649231310949762 8.6796566633961980131 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047466753783818843582 15.069144865650462961 y final 0.034714649231310949762 8.6796566633961980131 z final 0.022496936932133160952 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047466753783818843582 15.069144865650462961 y final 0.034714649231310949762 8.6796566633961980131 z final 0.022496936932133160952 5.6519166873920063665 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047466753783818843582 15.069144865650462961 y final 0.034714649231310949762 8.6796566633961980131 z final 0.022496936932133160952 5.6519166873920063665 xy final -7.57356597201519558e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047466753783818843582 15.069144865650462961 y final 0.034714649231310949762 8.6796566633961980131 z final 0.022496936932133160952 5.6519166873920063665 xy final -7.57356597201519558e-09 xz final 0.0087075035050653993435 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047466753783818843582 15.069144865650462961 y final 0.034714649231310949762 8.6796566633961980131 z final 0.022496936932133160952 5.6519166873920063665 xy final -7.57356597201519558e-09 xz final 0.0087075035050653993435 yz final 1.5592235237553938638e-09 remap Changing box ... triclinic box = (0.047466754 0.034706012 0.022491339) to (15.069145 8.677497 5.6505104) with tilt (-7.5716815e-09 0.0087053369 1.5588356e-09) triclinic box = (0.047466754 0.034714649 0.022491339) to (15.069145 8.6796567 5.6505104) with tilt (-7.5716815e-09 0.0087053369 1.5588356e-09) triclinic box = (0.047466754 0.034714649 0.022496937) to (15.069145 8.6796567 5.6519167) with tilt (-7.5716815e-09 0.0087053369 1.5588356e-09) triclinic box = (0.047466754 0.034714649 0.022496937) to (15.069145 8.6796567 5.6519167) with tilt (-7.573566e-09 0.0087053369 1.5588356e-09) triclinic box = (0.047466754 0.034714649 0.022496937) to (15.069145 8.6796567 5.6519167) with tilt (-7.573566e-09 0.0087075035 1.5588356e-09) triclinic box = (0.047466754 0.034714649 0.022496937) to (15.069145 8.6796567 5.6519167) with tilt (-7.573566e-09 0.0087075035 1.5592235e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272125 estimated absolute RMS force accuracy = 1.6485438e-05 estimated relative force accuracy = 1.1448503e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.036966408 -13.515913 -17509.047 -17047.618 -19901.103 -0.0042655869 -892.47581 -0.00088078535 -13.515913 -17509.047 -17047.618 -19901.103 -0.0042655869 -892.47581 -0.00088078535 Loop time of 1.072e-06 on 1 procs for 0 steps with 72 atoms 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.072e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158388 ave 158388 max 158388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158388 Ave neighs/atom = 2199.8333 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 0.047478564371971065938 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047478564371971065938 15.072894341854903288 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047478564371971065938 15.072894341854903288 y final 0.034723286864859419232 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047478564371971065938 15.072894341854903288 y final 0.034723286864859419232 8.6818163191969919268 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047478564371971065938 15.072894341854903288 y final 0.034723286864859419232 8.6818163191969919268 z final 0.022502534577550456496 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047478564371971065938 15.072894341854903288 y final 0.034723286864859419232 8.6818163191969919268 z final 0.022502534577550456496 5.6533229866424141719 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047478564371971065938 15.072894341854903288 y final 0.034723286864859419232 8.6818163191969919268 z final 0.022502534577550456496 5.6533229866424141719 xy final -7.5754504124162933152e-09 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047478564371971065938 15.072894341854903288 y final 0.034723286864859419232 8.6818163191969919268 z final 0.022502534577550456496 5.6533229866424141719 xy final -7.5754504124162933152e-09 xz final 0.0087096700896648164558 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047478564371971065938 15.072894341854903288 y final 0.034723286864859419232 8.6818163191969919268 z final 0.022502534577550456496 5.6533229866424141719 xy final -7.5754504124162933152e-09 xz final 0.0087096700896648164558 yz final 1.5596114868118144882e-09 remap Changing box ... triclinic box = (0.047478564 0.034714649 0.022496937) to (15.072894 8.6796567 5.6519167) with tilt (-7.573566e-09 0.0087075035 1.5592235e-09) triclinic box = (0.047478564 0.034723287 0.022496937) to (15.072894 8.6818163 5.6519167) with tilt (-7.573566e-09 0.0087075035 1.5592235e-09) triclinic box = (0.047478564 0.034723287 0.022502535) to (15.072894 8.6818163 5.653323) with tilt (-7.573566e-09 0.0087075035 1.5592235e-09) triclinic box = (0.047478564 0.034723287 0.022502535) to (15.072894 8.6818163 5.653323) with tilt (-7.5754504e-09 0.0087075035 1.5592235e-09) triclinic box = (0.047478564 0.034723287 0.022502535) to (15.072894 8.6818163 5.653323) with tilt (-7.5754504e-09 0.0087096701 1.5592235e-09) triclinic box = (0.047478564 0.034723287 0.022502535) to (15.072894 8.6818163 5.653323) with tilt (-7.5754504e-09 0.0087096701 1.5596115e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18271869 estimated absolute RMS force accuracy = 1.6484218e-05 estimated relative force accuracy = 1.1447656e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.038865452 -13.515824 -18386.23 -17974.365 -20877.028 0.0014935922 -892.45232 -0.0043075477 -13.515824 -18386.23 -17974.365 -20877.028 0.0014935922 -892.45232 -0.0043075477 Loop time of 7.51e-07 on 1 procs for 0 steps with 72 atoms 266.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158332 ave 158332 max 158332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158332 Ave neighs/atom = 2199.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" 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 31.561533550567375528 found at scale 1 at step number 0 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0.047242352608926438395 $(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 0.047242352608926438395 14.997904817766073648 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 0.047242352608926438395 14.997904817766073648 y final 0.034550534193889974321 $(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 0.047242352608926438395 14.997904817766073648 y final 0.034550534193889974321 8.6386232031810870069 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 0.047242352608926438395 14.997904817766073648 y final 0.034550534193889974321 8.6386232031810870069 z final 0.02239058166920443807 $(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 0.047242352608926438395 14.997904817766073648 y final 0.034550534193889974321 8.6386232031810870069 z final 0.02239058166920443807 5.6251970016342438541 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 0.047242352608926438395 14.997904817766073648 y final 0.034550534193889974321 8.6386232031810870069 z final 0.02239058166920443807 5.6251970016342438541 xy final -7.5377616043943220688e-09 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0.047242352608926438395 14.997904817766073648 y final 0.034550534193889974321 8.6386232031810870069 z final 0.02239058166920443807 5.6251970016342438541 xy final -7.5377616043943220688e-09 xz final 0.008666338397676436045 yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0.047242352608926438395 14.997904817766073648 y final 0.034550534193889974321 8.6386232031810870069 z final 0.02239058166920443807 5.6251970016342438541 xy final -7.5377616043943220688e-09 xz final 0.008666338397676436045 yz final 1.5518522256833976571e-09 remap Changing box ... triclinic box = (0.047242353 0.034723287 0.022502535) to (14.997905 8.6818163 5.653323) with tilt (-7.5754504e-09 0.0087096701 1.5596115e-09) triclinic box = (0.047242353 0.034550534 0.022502535) to (14.997905 8.6386232 5.653323) with tilt (-7.5754504e-09 0.0087096701 1.5596115e-09) triclinic box = (0.047242353 0.034550534 0.022390582) to (14.997905 8.6386232 5.625197) with tilt (-7.5754504e-09 0.0087096701 1.5596115e-09) triclinic box = (0.047242353 0.034550534 0.022390582) to (14.997905 8.6386232 5.625197) with tilt (-7.5377616e-09 0.0087096701 1.5596115e-09) triclinic box = (0.047242353 0.034550534 0.022390582) to (14.997905 8.6386232 5.625197) with tilt (-7.5377616e-09 0.0086663384 1.5596115e-09) triclinic box = (0.047242353 0.034550534 0.022390582) to (14.997905 8.6386232 5.625197) with tilt (-7.5377616e-09 0.0086663384 1.5518522e-09) # 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) = 0.18276987 estimated absolute RMS force accuracy = 1.6509408e-05 estimated relative force accuracy = 1.1465149e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 15.36 | 15.36 | 15.36 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0 -13.516732 -279.78743 1118.076 -743.60392 -0.0026463257 -894.29705 0.0015815175 -13.516732 -279.78743 1118.076 -743.60392 -0.0026463257 -894.29705 0.0015815175 233 0 -13.516735 -267.32815 1037.8502 -685.6815 -0.0095423624 -695.05031 -0.0059783216 -13.516735 -267.32815 1037.8502 -685.6815 -0.0095423624 -695.05031 -0.0059783216 Loop time of 0.0643358 on 1 procs for 2 steps with 72 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5167322752067 -13.5167353455049 -13.5167353455049 Force two-norm initial, final = 1.2382584 1.0118663 Force max component initial, final = 1.0735228 0.83438258 Final line search alpha, max atom move = 4.6816054e-07 3.90625e-07 Iterations, force evaluations = 2 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060061 | 0.060061 | 0.060061 | 0.0 | 93.36 Bond | 1.0429e-05 | 1.0429e-05 | 1.0429e-05 | 0.0 | 0.02 Kspace | 0.00041571 | 0.00041571 | 0.00041571 | 0.0 | 0.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015202 | 0.0015202 | 0.0015202 | 0.0 | 2.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.768e-06 | 8.768e-06 | 8.768e-06 | 0.0 | 0.01 Other | | 0.00232 | | | 3.61 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159888 ave 159888 max 159888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159888 Ave neighs/atom = 2220.6667 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) = 0.18276985 estimated absolute RMS force accuracy = 1.6509434e-05 estimated relative force accuracy = 1.1465168e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 233 0.0025783966 -13.516735 -267.46303 1037.8097 -686.13306 -0.009547195 -695.08095 -0.0059890758 -13.516735 -267.46303 1037.8097 -686.13306 -0.009547195 -695.08095 -0.0059890758 260 0.0020489906 -13.516737 -269.34176 1046.7657 -698.04355 -0.016647357 -723.73927 0.0032547073 -13.516737 -269.34176 1046.7657 -698.04355 -0.016647357 -723.73927 0.0032547073 Loop time of 0.162535 on 1 procs for 27 steps with 72 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.5167353455064 -13.516735669017 -13.5167365484995 Force two-norm initial, final = 0.017054401 0.0098592734 Force max component initial, final = 0.0025783966 0.0020489906 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 27 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15698 | 0.15698 | 0.15698 | 0.0 | 96.58 Bond | 2.2922e-05 | 2.2922e-05 | 2.2922e-05 | 0.0 | 0.01 Kspace | 0.00098177 | 0.00098177 | 0.00098177 | 0.0 | 0.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041328 | 0.0041328 | 0.0041328 | 0.0 | 2.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004181 | | | 0.26 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159896 ave 159896 max 159896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159896 Ave neighs/atom = 2220.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 5 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string 0.047330035826202085381 variable xhi_orig string $(xhi) variable xhi_orig string 14.997817134548798279 variable ylo_orig string $(ylo) variable ylo_orig string 0.034348986347397449104 variable yhi_orig string $(yhi) variable yhi_orig string 8.6388247510275792962 variable zlo_orig string $(zlo) variable zlo_orig string 0.022477924939396244641 variable zhi_orig string $(zhi) variable zhi_orig string 5.6251096583640523008 variable xy_orig string $(xy) variable xy_orig string -1.0423786416721773032e-08 variable xz_orig string $(xz) variable xz_orig string 0.0071712721511607213296 variable yz_orig string $(yz) variable yz_orig string 2.4215338388146114655e-09 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 0.047093385647071071831 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047093385647071071831 14.922828048876054297 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047093385647071071831 14.922828048876054297 y final 0.034177241415660461477 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047093385647071071831 14.922828048876054297 y final 0.034177241415660461477 8.5956306272724418704 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047093385647071071831 14.922828048876054297 y final 0.034177241415660461477 8.5956306272724418704 z final 0.022365535314699262065 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047093385647071071831 14.922828048876054297 y final 0.034177241415660461477 8.5956306272724418704 z final 0.022365535314699262065 5.5969841100722321769 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047093385647071071831 14.922828048876054297 y final 0.034177241415660461477 8.5956306272724418704 z final 0.022365535314699262065 5.5969841100722321769 xy final -1.03716674846381642e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047093385647071071831 14.922828048876054297 y final 0.034177241415660461477 8.5956306272724418704 z final 0.022365535314699262065 5.5969841100722321769 xy final -1.03716674846381642e-08 xz final 0.0071354157904049177186 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047093385647071071831 14.922828048876054297 y final 0.034177241415660461477 8.5956306272724418704 z final 0.022365535314699262065 5.5969841100722321769 xy final -1.03716674846381642e-08 xz final 0.0071354157904049177186 yz final 2.409426169620538464e-09 remap Changing box ... triclinic box = (0.047093386 0.034348986 0.022477925) to (14.922828 8.6388248 5.6251097) with tilt (-1.0423786e-08 0.0071712722 2.4215338e-09) triclinic box = (0.047093386 0.034177241 0.022477925) to (14.922828 8.5956306 5.6251097) with tilt (-1.0423786e-08 0.0071712722 2.4215338e-09) triclinic box = (0.047093386 0.034177241 0.022365535) to (14.922828 8.5956306 5.5969841) with tilt (-1.0423786e-08 0.0071712722 2.4215338e-09) triclinic box = (0.047093386 0.034177241 0.022365535) to (14.922828 8.5956306 5.5969841) with tilt (-1.0371667e-08 0.0071712722 2.4215338e-09) triclinic box = (0.047093386 0.034177241 0.022365535) to (14.922828 8.5956306 5.5969841) with tilt (-1.0371667e-08 0.0071354158 2.4215338e-09) triclinic box = (0.047093386 0.034177241 0.022365535) to (14.922828 8.5956306 5.5969841) with tilt (-1.0371667e-08 0.0071354158 2.4094262e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18282127 estimated absolute RMS force accuracy = 1.6536124e-05 estimated relative force accuracy = 1.1483702e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.040834603 -13.515801 18987.63 21342.874 20711.564 0.0014409117 -726.53289 0.0076938535 -13.515801 18987.63 21342.874 20711.564 0.0014409117 -726.53289 0.0076938535 Loop time of 7.11e-07 on 1 procs for 0 steps with 72 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162172 ave 162172 max 162172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162172 Ave neighs/atom = 2252.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 20347.356052855335292 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 0.047105218156027625631 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047105218156027625631 14.926577503159691673 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047105218156027625631 14.926577503159691673 y final 0.034185828662247307042 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047105218156027625631 14.926577503159691673 y final 0.034185828662247307042 8.5977903334601979424 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047105218156027625631 14.926577503159691673 y final 0.034185828662247307042 8.5977903334601979424 z final 0.02237115479593411102 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047105218156027625631 14.926577503159691673 y final 0.034185828662247307042 8.5977903334601979424 z final 0.02237115479593411102 5.598390387486823272 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047105218156027625631 14.926577503159691673 y final 0.034185828662247307042 8.5977903334601979424 z final 0.02237115479593411102 5.598390387486823272 xy final -1.0374273431242343979e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047105218156027625631 14.926577503159691673 y final 0.034185828662247307042 8.5977903334601979424 z final 0.02237115479593411102 5.598390387486823272 xy final -1.0374273431242343979e-08 xz final 0.0071372086084427075955 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047105218156027625631 14.926577503159691673 y final 0.034185828662247307042 8.5977903334601979424 z final 0.02237115479593411102 5.598390387486823272 xy final -1.0374273431242343979e-08 xz final 0.0071372086084427075955 yz final 2.4100315530802418039e-09 remap Changing box ... triclinic box = (0.047105218 0.034177241 0.022365535) to (14.926578 8.5956306 5.5969841) with tilt (-1.0371667e-08 0.0071354158 2.4094262e-09) triclinic box = (0.047105218 0.034185829 0.022365535) to (14.926578 8.5977903 5.5969841) with tilt (-1.0371667e-08 0.0071354158 2.4094262e-09) triclinic box = (0.047105218 0.034185829 0.022371155) to (14.926578 8.5977903 5.5983904) with tilt (-1.0371667e-08 0.0071354158 2.4094262e-09) triclinic box = (0.047105218 0.034185829 0.022371155) to (14.926578 8.5977903 5.5983904) with tilt (-1.0374273e-08 0.0071354158 2.4094262e-09) triclinic box = (0.047105218 0.034185829 0.022371155) to (14.926578 8.5977903 5.5983904) with tilt (-1.0374273e-08 0.0071372086 2.4094262e-09) triclinic box = (0.047105218 0.034185829 0.022371155) to (14.926578 8.5977903 5.5983904) with tilt (-1.0374273e-08 0.0071372086 2.4100316e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281869 estimated absolute RMS force accuracy = 1.6534757e-05 estimated relative force accuracy = 1.1482753e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.038755658 -13.515888 17998.147 20298.453 19610.395 -0.00017381591 -726.76682 0.0038430591 -13.515888 17998.147 20298.453 19610.395 -0.00017381591 -726.76682 0.0038430591 Loop time of 6.32e-07 on 1 procs for 0 steps with 72 atoms 316.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.32e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161952 ave 161952 max 161952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161952 Ave neighs/atom = 2249.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 19302.331580666123045 variable argminscale string $(v_currscale) variable argminscale string 0.99524999999999996803 variable argminstep string $(v_stepnum) variable argminstep string -19 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047117050664984179431 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047117050664984179431 14.93032695744332905 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047117050664984179431 14.93032695744332905 y final 0.034194415908834159545 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047117050664984179431 14.93032695744332905 y final 0.034194415908834159545 8.5999500396479557907 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047117050664984179431 14.93032695744332905 y final 0.034194415908834159545 8.5999500396479557907 z final 0.022376774277168963445 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047117050664984179431 14.93032695744332905 y final 0.034194415908834159545 8.5999500396479557907 z final 0.022376774277168963445 5.599796664901414367 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047117050664984179431 14.93032695744332905 y final 0.034194415908834159545 8.5999500396479557907 z final 0.022376774277168963445 5.599796664901414367 xy final -1.0376879377846525414e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047117050664984179431 14.93032695744332905 y final 0.034194415908834159545 8.5999500396479557907 z final 0.022376774277168963445 5.599796664901414367 xy final -1.0376879377846525414e-08 xz final 0.0071390014264804983399 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047117050664984179431 14.93032695744332905 y final 0.034194415908834159545 8.5999500396479557907 z final 0.022376774277168963445 5.599796664901414367 xy final -1.0376879377846525414e-08 xz final 0.0071390014264804983399 yz final 2.410636936539945971e-09 remap Changing box ... triclinic box = (0.047117051 0.034185829 0.022371155) to (14.930327 8.5977903 5.5983904) with tilt (-1.0374273e-08 0.0071372086 2.4100316e-09) triclinic box = (0.047117051 0.034194416 0.022371155) to (14.930327 8.59995 5.5983904) with tilt (-1.0374273e-08 0.0071372086 2.4100316e-09) triclinic box = (0.047117051 0.034194416 0.022376774) to (14.930327 8.59995 5.5997967) with tilt (-1.0374273e-08 0.0071372086 2.4100316e-09) triclinic box = (0.047117051 0.034194416 0.022376774) to (14.930327 8.59995 5.5997967) with tilt (-1.0376879e-08 0.0071372086 2.4100316e-09) triclinic box = (0.047117051 0.034194416 0.022376774) to (14.930327 8.59995 5.5997967) with tilt (-1.0376879e-08 0.0071390014 2.4100316e-09) triclinic box = (0.047117051 0.034194416 0.022376774) to (14.930327 8.59995 5.5997967) with tilt (-1.0376879e-08 0.0071390014 2.4106369e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281612 estimated absolute RMS force accuracy = 1.6533393e-05 estimated relative force accuracy = 1.1481806e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.036672653 -13.515978 17009.304 19257.368 18512.287 -0.00031354315 -726.67542 0.0029083876 -13.515978 17009.304 19257.368 18512.287 -0.00031354315 -726.67542 0.0029083876 Loop time of 1.152e-06 on 1 procs for 0 steps with 72 atoms 173.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.152e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161836 ave 161836 max 161836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161836 Ave neighs/atom = 2247.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 18259.652848081528646 variable argminscale string $(v_currscale) variable argminscale string 0.99550000000000005151 variable argminstep string $(v_stepnum) variable argminstep string -18 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047128883173940726292 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047128883173940726292 14.934076411726966427 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047128883173940726292 14.934076411726966427 y final 0.034203003155421012049 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047128883173940726292 14.934076411726966427 y final 0.034203003155421012049 8.6021097458357118626 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047128883173940726292 14.934076411726966427 y final 0.034203003155421012049 8.6021097458357118626 z final 0.0223823937584038124 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047128883173940726292 14.934076411726966427 y final 0.034203003155421012049 8.6021097458357118626 z final 0.0223823937584038124 5.601202942316005462 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047128883173940726292 14.934076411726966427 y final 0.034203003155421012049 8.6021097458357118626 z final 0.0223823937584038124 5.601202942316005462 xy final -1.0379485324450705193e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047128883173940726292 14.934076411726966427 y final 0.034203003155421012049 8.6021097458357118626 z final 0.0223823937584038124 5.601202942316005462 xy final -1.0379485324450705193e-08 xz final 0.0071407942445182882168 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047128883173940726292 14.934076411726966427 y final 0.034203003155421012049 8.6021097458357118626 z final 0.0223823937584038124 5.601202942316005462 xy final -1.0379485324450705193e-08 xz final 0.0071407942445182882168 yz final 2.4112423199996493109e-09 remap Changing box ... triclinic box = (0.047128883 0.034194416 0.022376774) to (14.934076 8.59995 5.5997967) with tilt (-1.0376879e-08 0.0071390014 2.4106369e-09) triclinic box = (0.047128883 0.034203003 0.022376774) to (14.934076 8.6021097 5.5997967) with tilt (-1.0376879e-08 0.0071390014 2.4106369e-09) triclinic box = (0.047128883 0.034203003 0.022382394) to (14.934076 8.6021097 5.6012029) with tilt (-1.0376879e-08 0.0071390014 2.4106369e-09) triclinic box = (0.047128883 0.034203003 0.022382394) to (14.934076 8.6021097 5.6012029) with tilt (-1.0379485e-08 0.0071390014 2.4106369e-09) triclinic box = (0.047128883 0.034203003 0.022382394) to (14.934076 8.6021097 5.6012029) with tilt (-1.0379485e-08 0.0071407942 2.4106369e-09) triclinic box = (0.047128883 0.034203003 0.022382394) to (14.934076 8.6021097 5.6012029) with tilt (-1.0379485e-08 0.0071407942 2.4112423e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281354 estimated absolute RMS force accuracy = 1.6532033e-05 estimated relative force accuracy = 1.1480862e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.034591387 -13.51606 16023.962 18218.907 17416.484 0.0003657243 -726.32635 -0.0077495338 -13.51606 16023.962 18218.907 17416.484 0.0003657243 -726.32635 -0.0077495338 Loop time of 8.42e-07 on 1 procs for 0 steps with 72 atoms 118.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161752 ave 161752 max 161752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161752 Ave neighs/atom = 2246.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 17219.784190238435258 variable argminscale string $(v_currscale) variable argminscale string 0.99575000000000002398 variable argminstep string $(v_stepnum) variable argminstep string -17 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047140715682897280092 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047140715682897280092 14.937825866010603804 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047140715682897280092 14.937825866010603804 y final 0.034211590402007857614 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047140715682897280092 14.937825866010603804 y final 0.034211590402007857614 8.6042694520234697109 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047140715682897280092 14.937825866010603804 y final 0.034211590402007857614 8.6042694520234697109 z final 0.022388013239638657886 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047140715682897280092 14.937825866010603804 y final 0.034211590402007857614 8.6042694520234697109 z final 0.022388013239638657886 5.6026092197305956688 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047140715682897280092 14.937825866010603804 y final 0.034211590402007857614 8.6042694520234697109 z final 0.022388013239638657886 5.6026092197305956688 xy final -1.0382091271054886628e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047140715682897280092 14.937825866010603804 y final 0.034211590402007857614 8.6042694520234697109 z final 0.022388013239638657886 5.6026092197305956688 xy final -1.0382091271054886628e-08 xz final 0.0071425870625560780938 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047140715682897280092 14.937825866010603804 y final 0.034211590402007857614 8.6042694520234697109 z final 0.022388013239638657886 5.6026092197305956688 xy final -1.0382091271054886628e-08 xz final 0.0071425870625560780938 yz final 2.4118477034593530643e-09 remap Changing box ... triclinic box = (0.047140716 0.034203003 0.022382394) to (14.937826 8.6021097 5.6012029) with tilt (-1.0379485e-08 0.0071407942 2.4112423e-09) triclinic box = (0.047140716 0.03421159 0.022382394) to (14.937826 8.6042695 5.6012029) with tilt (-1.0379485e-08 0.0071407942 2.4112423e-09) triclinic box = (0.047140716 0.03421159 0.022388013) to (14.937826 8.6042695 5.6026092) with tilt (-1.0379485e-08 0.0071407942 2.4112423e-09) triclinic box = (0.047140716 0.03421159 0.022388013) to (14.937826 8.6042695 5.6026092) with tilt (-1.0382091e-08 0.0071407942 2.4112423e-09) triclinic box = (0.047140716 0.03421159 0.022388013) to (14.937826 8.6042695 5.6026092) with tilt (-1.0382091e-08 0.0071425871 2.4112423e-09) triclinic box = (0.047140716 0.03421159 0.022388013) to (14.937826 8.6042695 5.6026092) with tilt (-1.0382091e-08 0.0071425871 2.4118477e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281097 estimated absolute RMS force accuracy = 1.6530676e-05 estimated relative force accuracy = 1.1479919e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.032525009 -13.516139 15042.432 17184.051 16325.579 -0.0013690919 -726.55252 -0.00057594578 -13.516139 15042.432 17184.051 16325.579 -0.0013690919 -726.55252 -0.00057594578 Loop time of 8.01e-07 on 1 procs for 0 steps with 72 atoms 124.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.01e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161636 ave 161636 max 161636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161636 Ave neighs/atom = 2244.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 16184.020705318809632 variable argminscale string $(v_currscale) variable argminscale string 0.99599999999999999645 variable argminstep string $(v_stepnum) variable argminstep string -16 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047152548191853826953 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047152548191853826953 14.941575320294239404 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047152548191853826953 14.941575320294239404 y final 0.034220177648594710118 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047152548191853826953 14.941575320294239404 y final 0.034220177648594710118 8.6064291582112257828 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047152548191853826953 14.941575320294239404 y final 0.034220177648594710118 8.6064291582112257828 z final 0.022393632720873506842 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047152548191853826953 14.941575320294239404 y final 0.034220177648594710118 8.6064291582112257828 z final 0.022393632720873506842 5.6040154971451867638 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047152548191853826953 14.941575320294239404 y final 0.034220177648594710118 8.6064291582112257828 z final 0.022393632720873506842 5.6040154971451867638 xy final -1.0384697217659066408e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047152548191853826953 14.941575320294239404 y final 0.034220177648594710118 8.6064291582112257828 z final 0.022393632720873506842 5.6040154971451867638 xy final -1.0384697217659066408e-08 xz final 0.0071443798805938679708 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047152548191853826953 14.941575320294239404 y final 0.034220177648594710118 8.6064291582112257828 z final 0.022393632720873506842 5.6040154971451867638 xy final -1.0384697217659066408e-08 xz final 0.0071443798805938679708 yz final 2.4124530869190564042e-09 remap Changing box ... triclinic box = (0.047152548 0.03421159 0.022388013) to (14.941575 8.6042695 5.6026092) with tilt (-1.0382091e-08 0.0071425871 2.4118477e-09) triclinic box = (0.047152548 0.034220178 0.022388013) to (14.941575 8.6064292 5.6026092) with tilt (-1.0382091e-08 0.0071425871 2.4118477e-09) triclinic box = (0.047152548 0.034220178 0.022393633) to (14.941575 8.6064292 5.6040155) with tilt (-1.0382091e-08 0.0071425871 2.4118477e-09) triclinic box = (0.047152548 0.034220178 0.022393633) to (14.941575 8.6064292 5.6040155) with tilt (-1.0384697e-08 0.0071425871 2.4118477e-09) triclinic box = (0.047152548 0.034220178 0.022393633) to (14.941575 8.6064292 5.6040155) with tilt (-1.0384697e-08 0.0071443799 2.4118477e-09) triclinic box = (0.047152548 0.034220178 0.022393633) to (14.941575 8.6064292 5.6040155) with tilt (-1.0384697e-08 0.0071443799 2.4124531e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280839 estimated absolute RMS force accuracy = 1.6529322e-05 estimated relative force accuracy = 1.1478979e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.030463474 -13.516209 14064.106 16151.546 15237.385 0.00070335555 -726.66093 -0.00032806741 -13.516209 14064.106 16151.546 15237.385 0.00070335555 -726.66093 -0.00032806741 Loop time of 1.283e-06 on 1 procs for 0 steps with 72 atoms 311.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.283e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161436 ave 161436 max 161436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161436 Ave neighs/atom = 2242.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15151.012473931024942 variable argminscale string $(v_currscale) variable argminscale string 0.99624999999999996891 variable argminstep string $(v_stepnum) variable argminstep string -15 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047164380700810380753 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047164380700810380753 14.945324774577878557 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047164380700810380753 14.945324774577878557 y final 0.034228764895181562622 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047164380700810380753 14.945324774577878557 y final 0.034228764895181562622 8.6085888643989836311 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047164380700810380753 14.945324774577878557 y final 0.034228764895181562622 8.6085888643989836311 z final 0.022399252202108359266 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047164380700810380753 14.945324774577878557 y final 0.034228764895181562622 8.6085888643989836311 z final 0.022399252202108359266 5.605421774559778747 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047164380700810380753 14.945324774577878557 y final 0.034228764895181562622 8.6085888643989836311 z final 0.022399252202108359266 5.605421774559778747 xy final -1.0387303164263247842e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047164380700810380753 14.945324774577878557 y final 0.034228764895181562622 8.6085888643989836311 z final 0.022399252202108359266 5.605421774559778747 xy final -1.0387303164263247842e-08 xz final 0.0071461726986316595825 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047164380700810380753 14.945324774577878557 y final 0.034228764895181562622 8.6085888643989836311 z final 0.022399252202108359266 5.605421774559778747 xy final -1.0387303164263247842e-08 xz final 0.0071461726986316595825 yz final 2.4130584703787605713e-09 remap Changing box ... triclinic box = (0.047164381 0.034220178 0.022393633) to (14.945325 8.6064292 5.6040155) with tilt (-1.0384697e-08 0.0071443799 2.4124531e-09) triclinic box = (0.047164381 0.034228765 0.022393633) to (14.945325 8.6085889 5.6040155) with tilt (-1.0384697e-08 0.0071443799 2.4124531e-09) triclinic box = (0.047164381 0.034228765 0.022399252) to (14.945325 8.6085889 5.6054218) with tilt (-1.0384697e-08 0.0071443799 2.4124531e-09) triclinic box = (0.047164381 0.034228765 0.022399252) to (14.945325 8.6085889 5.6054218) with tilt (-1.0387303e-08 0.0071443799 2.4124531e-09) triclinic box = (0.047164381 0.034228765 0.022399252) to (14.945325 8.6085889 5.6054218) with tilt (-1.0387303e-08 0.0071461727 2.4124531e-09) triclinic box = (0.047164381 0.034228765 0.022399252) to (14.945325 8.6085889 5.6054218) with tilt (-1.0387303e-08 0.0071461727 2.4130585e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280582 estimated absolute RMS force accuracy = 1.6527972e-05 estimated relative force accuracy = 1.1478041e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.028395941 -13.516279 13087.097 15121.991 14152.025 -0.0041760549 -726.88907 -0.0047241612 -13.516279 13087.097 15121.991 14152.025 -0.0041760549 -726.88907 -0.0047241612 Loop time of 8.92e-07 on 1 procs for 0 steps with 72 atoms 224.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161300 ave 161300 max 161300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161300 Ave neighs/atom = 2240.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14120.370781415476813 variable argminscale string $(v_currscale) variable argminscale string 0.9965000000000000524 variable argminstep string $(v_stepnum) variable argminstep string -14 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047176213209766927614 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047176213209766927614 14.949074228861515934 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047176213209766927614 14.949074228861515934 y final 0.034237352141768408187 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047176213209766927614 14.949074228861515934 y final 0.034237352141768408187 8.610748570586739703 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047176213209766927614 14.949074228861515934 y final 0.034237352141768408187 8.610748570586739703 z final 0.022404871683343208222 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047176213209766927614 14.949074228861515934 y final 0.034237352141768408187 8.610748570586739703 z final 0.022404871683343208222 5.6068280519743689538 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047176213209766927614 14.949074228861515934 y final 0.034237352141768408187 8.610748570586739703 z final 0.022404871683343208222 5.6068280519743689538 xy final -1.0389909110867427622e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047176213209766927614 14.949074228861515934 y final 0.034237352141768408187 8.610748570586739703 z final 0.022404871683343208222 5.6068280519743689538 xy final -1.0389909110867427622e-08 xz final 0.0071479655166694494595 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047176213209766927614 14.949074228861515934 y final 0.034237352141768408187 8.610748570586739703 z final 0.022404871683343208222 5.6068280519743689538 xy final -1.0389909110867427622e-08 xz final 0.0071479655166694494595 yz final 2.4136638538384639112e-09 remap Changing box ... triclinic box = (0.047176213 0.034228765 0.022399252) to (14.949074 8.6085889 5.6054218) with tilt (-1.0387303e-08 0.0071461727 2.4130585e-09) triclinic box = (0.047176213 0.034237352 0.022399252) to (14.949074 8.6107486 5.6054218) with tilt (-1.0387303e-08 0.0071461727 2.4130585e-09) triclinic box = (0.047176213 0.034237352 0.022404872) to (14.949074 8.6107486 5.6068281) with tilt (-1.0387303e-08 0.0071461727 2.4130585e-09) triclinic box = (0.047176213 0.034237352 0.022404872) to (14.949074 8.6107486 5.6068281) with tilt (-1.0389909e-08 0.0071461727 2.4130585e-09) triclinic box = (0.047176213 0.034237352 0.022404872) to (14.949074 8.6107486 5.6068281) with tilt (-1.0389909e-08 0.0071479655 2.4130585e-09) triclinic box = (0.047176213 0.034237352 0.022404872) to (14.949074 8.6107486 5.6068281) with tilt (-1.0389909e-08 0.0071479655 2.4136639e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280325 estimated absolute RMS force accuracy = 1.6526625e-05 estimated relative force accuracy = 1.1477106e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.026339979 -13.516346 12112.906 14096.397 13069.485 0.0094614404 -725.90727 0.0020064148 -13.516346 12112.906 14096.397 13069.485 0.0094614404 -725.90727 0.0020064148 Loop time of 1.082e-06 on 1 procs for 0 steps with 72 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.082e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161188 ave 161188 max 161188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161188 Ave neighs/atom = 2238.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13092.929377184866098 variable argminscale string $(v_currscale) variable argminscale string 0.99675000000000002487 variable argminstep string $(v_stepnum) variable argminstep string -13 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047188045718723481414 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047188045718723481414 14.952823683145151534 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047188045718723481414 14.952823683145151534 y final 0.034245939388355253752 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047188045718723481414 14.952823683145151534 y final 0.034245939388355253752 8.6129082767744957749 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047188045718723481414 14.952823683145151534 y final 0.034245939388355253752 8.6129082767744957749 z final 0.022410491164578057177 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047188045718723481414 14.952823683145151534 y final 0.034245939388355253752 8.6129082767744957749 z final 0.022410491164578057177 5.6082343293889600488 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047188045718723481414 14.952823683145151534 y final 0.034245939388355253752 8.6129082767744957749 z final 0.022410491164578057177 5.6082343293889600488 xy final -1.0392515057471607401e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047188045718723481414 14.952823683145151534 y final 0.034245939388355253752 8.6129082767744957749 z final 0.022410491164578057177 5.6082343293889600488 xy final -1.0392515057471607401e-08 xz final 0.0071497583347072393364 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047188045718723481414 14.952823683145151534 y final 0.034245939388355253752 8.6129082767744957749 z final 0.022410491164578057177 5.6082343293889600488 xy final -1.0392515057471607401e-08 xz final 0.0071497583347072393364 yz final 2.4142692372981676646e-09 remap Changing box ... triclinic box = (0.047188046 0.034237352 0.022404872) to (14.952824 8.6107486 5.6068281) with tilt (-1.0389909e-08 0.0071479655 2.4136639e-09) triclinic box = (0.047188046 0.034245939 0.022404872) to (14.952824 8.6129083 5.6068281) with tilt (-1.0389909e-08 0.0071479655 2.4136639e-09) triclinic box = (0.047188046 0.034245939 0.022410491) to (14.952824 8.6129083 5.6082343) with tilt (-1.0389909e-08 0.0071479655 2.4136639e-09) triclinic box = (0.047188046 0.034245939 0.022410491) to (14.952824 8.6129083 5.6082343) with tilt (-1.0392515e-08 0.0071479655 2.4136639e-09) triclinic box = (0.047188046 0.034245939 0.022410491) to (14.952824 8.6129083 5.6082343) with tilt (-1.0392515e-08 0.0071497583 2.4136639e-09) triclinic box = (0.047188046 0.034245939 0.022410491) to (14.952824 8.6129083 5.6082343) with tilt (-1.0392515e-08 0.0071497583 2.4142692e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280067 estimated absolute RMS force accuracy = 1.6525282e-05 estimated relative force accuracy = 1.1476173e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.024292154 -13.5164 11143.199 13074.519 11991.79 -0.004012274 -725.78835 -0.0011495213 -13.5164 11143.199 13074.519 11991.79 -0.004012274 -725.78835 -0.0011495213 Loop time of 7.81e-07 on 1 procs for 0 steps with 72 atoms 256.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.81e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161148 ave 161148 max 161148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161148 Ave neighs/atom = 2238.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12069.83573734248057 variable argminscale string $(v_currscale) variable argminscale string 0.99699999999999999734 variable argminstep string $(v_stepnum) variable argminstep string -12 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047199878227680028275 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047199878227680028275 14.956573137428788911 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047199878227680028275 14.956573137428788911 y final 0.034254526634942106256 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047199878227680028275 14.956573137428788911 y final 0.034254526634942106256 8.6150679829622536232 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047199878227680028275 14.956573137428788911 y final 0.034254526634942106256 8.6150679829622536232 z final 0.022416110645812902663 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047199878227680028275 14.956573137428788911 y final 0.034254526634942106256 8.6150679829622536232 z final 0.022416110645812902663 5.6096406068035511439 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047199878227680028275 14.956573137428788911 y final 0.034254526634942106256 8.6150679829622536232 z final 0.022416110645812902663 5.6096406068035511439 xy final -1.0395121004075787181e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047199878227680028275 14.956573137428788911 y final 0.034254526634942106256 8.6150679829622536232 z final 0.022416110645812902663 5.6096406068035511439 xy final -1.0395121004075787181e-08 xz final 0.0071515511527450292134 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047199878227680028275 14.956573137428788911 y final 0.034254526634942106256 8.6150679829622536232 z final 0.022416110645812902663 5.6096406068035511439 xy final -1.0395121004075787181e-08 xz final 0.0071515511527450292134 yz final 2.4148746207578710045e-09 remap Changing box ... triclinic box = (0.047199878 0.034245939 0.022410491) to (14.956573 8.6129083 5.6082343) with tilt (-1.0392515e-08 0.0071497583 2.4142692e-09) triclinic box = (0.047199878 0.034254527 0.022410491) to (14.956573 8.615068 5.6082343) with tilt (-1.0392515e-08 0.0071497583 2.4142692e-09) triclinic box = (0.047199878 0.034254527 0.022416111) to (14.956573 8.615068 5.6096406) with tilt (-1.0392515e-08 0.0071497583 2.4142692e-09) triclinic box = (0.047199878 0.034254527 0.022416111) to (14.956573 8.615068 5.6096406) with tilt (-1.0395121e-08 0.0071497583 2.4142692e-09) triclinic box = (0.047199878 0.034254527 0.022416111) to (14.956573 8.615068 5.6096406) with tilt (-1.0395121e-08 0.0071515512 2.4142692e-09) triclinic box = (0.047199878 0.034254527 0.022416111) to (14.956573 8.615068 5.6096406) with tilt (-1.0395121e-08 0.0071515512 2.4148746e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1827981 estimated absolute RMS force accuracy = 1.6523941e-05 estimated relative force accuracy = 1.1475242e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.022246634 -13.516452 10176.211 12054.106 10915.829 -0.0038080588 -726.1037 0.000445791 -13.516452 10176.211 12054.106 10915.829 -0.0038080588 -726.1037 0.000445791 Loop time of 9.22e-07 on 1 procs for 0 steps with 72 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.22e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161108 ave 161108 max 161108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161108 Ave neighs/atom = 2237.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11048.715227107384635 variable argminscale string $(v_currscale) variable argminscale string 0.9972499999999999698 variable argminstep string $(v_stepnum) variable argminstep string -11 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047211710736636582075 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047211710736636582075 14.960322591712426288 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047211710736636582075 14.960322591712426288 y final 0.03426311388152895876 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047211710736636582075 14.960322591712426288 y final 0.03426311388152895876 8.6172276891500114715 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047211710736636582075 14.960322591712426288 y final 0.03426311388152895876 8.6172276891500114715 z final 0.022421730127047755088 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047211710736636582075 14.960322591712426288 y final 0.03426311388152895876 8.6172276891500114715 z final 0.022421730127047755088 5.6110468842181422389 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047211710736636582075 14.960322591712426288 y final 0.03426311388152895876 8.6172276891500114715 z final 0.022421730127047755088 5.6110468842181422389 xy final -1.0397726950679968616e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047211710736636582075 14.960322591712426288 y final 0.03426311388152895876 8.6172276891500114715 z final 0.022421730127047755088 5.6110468842181422389 xy final -1.0397726950679968616e-08 xz final 0.0071533439707828199577 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047211710736636582075 14.960322591712426288 y final 0.03426311388152895876 8.6172276891500114715 z final 0.022421730127047755088 5.6110468842181422389 xy final -1.0397726950679968616e-08 xz final 0.0071533439707828199577 yz final 2.4154800042175751716e-09 remap Changing box ... triclinic box = (0.047211711 0.034254527 0.022416111) to (14.960323 8.615068 5.6096406) with tilt (-1.0395121e-08 0.0071515512 2.4148746e-09) triclinic box = (0.047211711 0.034263114 0.022416111) to (14.960323 8.6172277 5.6096406) with tilt (-1.0395121e-08 0.0071515512 2.4148746e-09) triclinic box = (0.047211711 0.034263114 0.02242173) to (14.960323 8.6172277 5.6110469) with tilt (-1.0395121e-08 0.0071515512 2.4148746e-09) triclinic box = (0.047211711 0.034263114 0.02242173) to (14.960323 8.6172277 5.6110469) with tilt (-1.0397727e-08 0.0071515512 2.4148746e-09) triclinic box = (0.047211711 0.034263114 0.02242173) to (14.960323 8.6172277 5.6110469) with tilt (-1.0397727e-08 0.007153344 2.4148746e-09) triclinic box = (0.047211711 0.034263114 0.02242173) to (14.960323 8.6172277 5.6110469) with tilt (-1.0397727e-08 0.007153344 2.41548e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18279553 estimated absolute RMS force accuracy = 1.6522605e-05 estimated relative force accuracy = 1.1474314e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.020200725 -13.516507 9211.444 11039.334 9843.7403 0.0023607746 -725.89598 0.0039119915 -13.516507 9211.444 11039.334 9843.7403 0.0023607746 -725.89598 0.0039119915 Loop time of 7.31e-07 on 1 procs for 0 steps with 72 atoms 273.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160968 ave 160968 max 160968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160968 Ave neighs/atom = 2235.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10031.506141137222585 variable argminscale string $(v_currscale) variable argminscale string 0.99750000000000005329 variable argminstep string $(v_stepnum) variable argminstep string -10 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047223543245593128936 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047223543245593128936 14.964072045996063665 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047223543245593128936 14.964072045996063665 y final 0.034271701128115804325 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047223543245593128936 14.964072045996063665 y final 0.034271701128115804325 8.6193873953377675434 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047223543245593128936 14.964072045996063665 y final 0.034271701128115804325 8.6193873953377675434 z final 0.022427349608282604043 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047223543245593128936 14.964072045996063665 y final 0.034271701128115804325 8.6193873953377675434 z final 0.022427349608282604043 5.6124531616327333339 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047223543245593128936 14.964072045996063665 y final 0.034271701128115804325 8.6193873953377675434 z final 0.022427349608282604043 5.6124531616327333339 xy final -1.040033289728415005e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047223543245593128936 14.964072045996063665 y final 0.034271701128115804325 8.6193873953377675434 z final 0.022427349608282604043 5.6124531616327333339 xy final -1.040033289728415005e-08 xz final 0.0071551367888206098347 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047223543245593128936 14.964072045996063665 y final 0.034271701128115804325 8.6193873953377675434 z final 0.022427349608282604043 5.6124531616327333339 xy final -1.040033289728415005e-08 xz final 0.0071551367888206098347 yz final 2.4160853876772785115e-09 remap Changing box ... triclinic box = (0.047223543 0.034263114 0.02242173) to (14.964072 8.6172277 5.6110469) with tilt (-1.0397727e-08 0.007153344 2.41548e-09) triclinic box = (0.047223543 0.034271701 0.02242173) to (14.964072 8.6193874 5.6110469) with tilt (-1.0397727e-08 0.007153344 2.41548e-09) triclinic box = (0.047223543 0.034271701 0.02242735) to (14.964072 8.6193874 5.6124532) with tilt (-1.0397727e-08 0.007153344 2.41548e-09) triclinic box = (0.047223543 0.034271701 0.02242735) to (14.964072 8.6193874 5.6124532) with tilt (-1.0400333e-08 0.007153344 2.41548e-09) triclinic box = (0.047223543 0.034271701 0.02242735) to (14.964072 8.6193874 5.6124532) with tilt (-1.0400333e-08 0.0071551368 2.41548e-09) triclinic box = (0.047223543 0.034271701 0.02242735) to (14.964072 8.6193874 5.6124532) with tilt (-1.0400333e-08 0.0071551368 2.4160854e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18279296 estimated absolute RMS force accuracy = 1.6521272e-05 estimated relative force accuracy = 1.1473388e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.018166921 -13.516548 8251.3544 10027.223 8774.4325 -0.0026327922 -725.76503 0.006774744 -13.516548 8251.3544 10027.223 8774.4325 -0.0026327922 -725.76503 0.006774744 Loop time of 7.21e-07 on 1 procs for 0 steps with 72 atoms 277.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160860 ave 160860 max 160860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160860 Ave neighs/atom = 2234.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9017.6700974248633429 variable argminscale string $(v_currscale) variable argminscale string 0.99775000000000002576 variable argminstep string $(v_stepnum) variable argminstep string -9 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047235375754549682736 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047235375754549682736 14.967821500279701041 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047235375754549682736 14.967821500279701041 y final 0.034280288374702656828 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047235375754549682736 14.967821500279701041 y final 0.034280288374702656828 8.6215471015255236154 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047235375754549682736 14.967821500279701041 y final 0.034280288374702656828 8.6215471015255236154 z final 0.022432969089517452999 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047235375754549682736 14.967821500279701041 y final 0.034280288374702656828 8.6215471015255236154 z final 0.022432969089517452999 5.6138594390473244289 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047235375754549682736 14.967821500279701041 y final 0.034280288374702656828 8.6215471015255236154 z final 0.022432969089517452999 5.6138594390473244289 xy final -1.040293884388832983e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047235375754549682736 14.967821500279701041 y final 0.034280288374702656828 8.6215471015255236154 z final 0.022432969089517452999 5.6138594390473244289 xy final -1.040293884388832983e-08 xz final 0.0071569296068583997117 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047235375754549682736 14.967821500279701041 y final 0.034280288374702656828 8.6215471015255236154 z final 0.022432969089517452999 5.6138594390473244289 xy final -1.040293884388832983e-08 xz final 0.0071569296068583997117 yz final 2.4166907711369822649e-09 remap Changing box ... triclinic box = (0.047235376 0.034271701 0.02242735) to (14.967822 8.6193874 5.6124532) with tilt (-1.0400333e-08 0.0071551368 2.4160854e-09) triclinic box = (0.047235376 0.034280288 0.02242735) to (14.967822 8.6215471 5.6124532) with tilt (-1.0400333e-08 0.0071551368 2.4160854e-09) triclinic box = (0.047235376 0.034280288 0.022432969) to (14.967822 8.6215471 5.6138594) with tilt (-1.0400333e-08 0.0071551368 2.4160854e-09) triclinic box = (0.047235376 0.034280288 0.022432969) to (14.967822 8.6215471 5.6138594) with tilt (-1.0402939e-08 0.0071551368 2.4160854e-09) triclinic box = (0.047235376 0.034280288 0.022432969) to (14.967822 8.6215471 5.6138594) with tilt (-1.0402939e-08 0.0071569296 2.4160854e-09) triclinic box = (0.047235376 0.034280288 0.022432969) to (14.967822 8.6215471 5.6138594) with tilt (-1.0402939e-08 0.0071569296 2.4166908e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18279039 estimated absolute RMS force accuracy = 1.6519942e-05 estimated relative force accuracy = 1.1472465e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.016138923 -13.516583 7293.3778 9016.6003 7709.6902 -0.015252125 -725.75353 0.0016964036 -13.516583 7293.3778 9016.6003 7709.6902 -0.015252125 -725.75353 0.0016964036 Loop time of 8.02e-07 on 1 procs for 0 steps with 72 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160796 ave 160796 max 160796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160796 Ave neighs/atom = 2233.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8006.5561275710733753 variable argminscale string $(v_currscale) variable argminscale string 0.99799999999999999822 variable argminstep string $(v_stepnum) variable argminstep string -8 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047247208263506229597 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047247208263506229597 14.971570954563336642 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047247208263506229597 14.971570954563336642 y final 0.034288875621289502393 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047247208263506229597 14.971570954563336642 y final 0.034288875621289502393 8.6237068077132814636 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047247208263506229597 14.971570954563336642 y final 0.034288875621289502393 8.6237068077132814636 z final 0.022438588570752301954 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047247208263506229597 14.971570954563336642 y final 0.034288875621289502393 8.6237068077132814636 z final 0.022438588570752301954 5.6152657164619146357 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047247208263506229597 14.971570954563336642 y final 0.034288875621289502393 8.6237068077132814636 z final 0.022438588570752301954 5.6152657164619146357 xy final -1.040554479049250961e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047247208263506229597 14.971570954563336642 y final 0.034288875621289502393 8.6237068077132814636 z final 0.022438588570752301954 5.6152657164619146357 xy final -1.040554479049250961e-08 xz final 0.0071587224248961895887 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047247208263506229597 14.971570954563336642 y final 0.034288875621289502393 8.6237068077132814636 z final 0.022438588570752301954 5.6152657164619146357 xy final -1.040554479049250961e-08 xz final 0.0071587224248961895887 yz final 2.4172961545966860184e-09 remap Changing box ... triclinic box = (0.047247208 0.034280288 0.022432969) to (14.971571 8.6215471 5.6138594) with tilt (-1.0402939e-08 0.0071569296 2.4166908e-09) triclinic box = (0.047247208 0.034288876 0.022432969) to (14.971571 8.6237068 5.6138594) with tilt (-1.0402939e-08 0.0071569296 2.4166908e-09) triclinic box = (0.047247208 0.034288876 0.022438589) to (14.971571 8.6237068 5.6152657) with tilt (-1.0402939e-08 0.0071569296 2.4166908e-09) triclinic box = (0.047247208 0.034288876 0.022438589) to (14.971571 8.6237068 5.6152657) with tilt (-1.0405545e-08 0.0071569296 2.4166908e-09) triclinic box = (0.047247208 0.034288876 0.022438589) to (14.971571 8.6237068 5.6152657) with tilt (-1.0405545e-08 0.0071587224 2.4166908e-09) triclinic box = (0.047247208 0.034288876 0.022438589) to (14.971571 8.6237068 5.6152657) with tilt (-1.0405545e-08 0.0071587224 2.4172962e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278782 estimated absolute RMS force accuracy = 1.6518616e-05 estimated relative force accuracy = 1.1471544e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.014113041 -13.516625 6336.7482 8009.7703 6645.9372 -0.0079562956 -725.57801 -0.003162115 -13.516625 6336.7482 8009.7703 6645.9372 -0.0079562956 -725.57801 -0.003162115 Loop time of 6.81e-07 on 1 procs for 0 steps with 72 atoms 293.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160704 ave 160704 max 160704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160704 Ave neighs/atom = 2232 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 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 6997.4852085214242834 variable argminscale string $(v_currscale) variable argminscale string 0.99824999999999997069 variable argminstep string $(v_stepnum) variable argminstep string -7 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047259040772462783397 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047259040772462783397 14.975320408846975795 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047259040772462783397 14.975320408846975795 y final 0.034297462867876354897 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047259040772462783397 14.975320408846975795 y final 0.034297462867876354897 8.6258665139010375356 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047259040772462783397 14.975320408846975795 y final 0.034297462867876354897 8.6258665139010375356 z final 0.022444208051987150909 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047259040772462783397 14.975320408846975795 y final 0.034297462867876354897 8.6258665139010375356 z final 0.022444208051987150909 5.6166719938765066189 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047259040772462783397 14.975320408846975795 y final 0.034297462867876354897 8.6258665139010375356 z final 0.022444208051987150909 5.6166719938765066189 xy final -1.0408150737096691044e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047259040772462783397 14.975320408846975795 y final 0.034297462867876354897 8.6258665139010375356 z final 0.022444208051987150909 5.6166719938765066189 xy final -1.0408150737096691044e-08 xz final 0.007160515242933980333 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047259040772462783397 14.975320408846975795 y final 0.034297462867876354897 8.6258665139010375356 z final 0.022444208051987150909 5.6166719938765066189 xy final -1.0408150737096691044e-08 xz final 0.007160515242933980333 yz final 2.4179015380563897719e-09 remap Changing box ... triclinic box = (0.047259041 0.034288876 0.022438589) to (14.97532 8.6237068 5.6152657) with tilt (-1.0405545e-08 0.0071587224 2.4172962e-09) triclinic box = (0.047259041 0.034297463 0.022438589) to (14.97532 8.6258665 5.6152657) with tilt (-1.0405545e-08 0.0071587224 2.4172962e-09) triclinic box = (0.047259041 0.034297463 0.022444208) to (14.97532 8.6258665 5.616672) with tilt (-1.0405545e-08 0.0071587224 2.4172962e-09) triclinic box = (0.047259041 0.034297463 0.022444208) to (14.97532 8.6258665 5.616672) with tilt (-1.0408151e-08 0.0071587224 2.4172962e-09) triclinic box = (0.047259041 0.034297463 0.022444208) to (14.97532 8.6258665 5.616672) with tilt (-1.0408151e-08 0.0071605152 2.4172962e-09) triclinic box = (0.047259041 0.034297463 0.022444208) to (14.97532 8.6258665 5.616672) with tilt (-1.0408151e-08 0.0071605152 2.4179015e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278525 estimated absolute RMS force accuracy = 1.6517293e-05 estimated relative force accuracy = 1.1470625e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.012089335 -13.516652 5384.4745 7005.8765 5587.9976 0.010950732 -725.34472 -0.004437106 -13.516652 5384.4745 7005.8765 5587.9976 0.010950732 -725.34472 -0.004437106 Loop time of 6.91e-07 on 1 procs for 0 steps with 72 atoms 289.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160592 ave 160592 max 160592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160592 Ave neighs/atom = 2230.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5992.7828891601657233 variable argminscale string $(v_currscale) variable argminscale string 0.99850000000000005418 variable argminstep string $(v_stepnum) variable argminstep string -6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047270873281419337197 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047270873281419337197 14.979069863130613172 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047270873281419337197 14.979069863130613172 y final 0.034306050114463200462 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047270873281419337197 14.979069863130613172 y final 0.034306050114463200462 8.6280262200887953838 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047270873281419337197 14.979069863130613172 y final 0.034306050114463200462 8.6280262200887953838 z final 0.022449827533221999865 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047270873281419337197 14.979069863130613172 y final 0.034306050114463200462 8.6280262200887953838 z final 0.022449827533221999865 5.6180782712910977139 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047270873281419337197 14.979069863130613172 y final 0.034306050114463200462 8.6280262200887953838 z final 0.022449827533221999865 5.6180782712910977139 xy final -1.0410756683700870824e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047270873281419337197 14.979069863130613172 y final 0.034306050114463200462 8.6280262200887953838 z final 0.022449827533221999865 5.6180782712910977139 xy final -1.0410756683700870824e-08 xz final 0.00716230806097177021 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047270873281419337197 14.979069863130613172 y final 0.034306050114463200462 8.6280262200887953838 z final 0.022449827533221999865 5.6180782712910977139 xy final -1.0410756683700870824e-08 xz final 0.00716230806097177021 yz final 2.4185069215160931118e-09 remap Changing box ... triclinic box = (0.047270873 0.034297463 0.022444208) to (14.97907 8.6258665 5.616672) with tilt (-1.0408151e-08 0.0071605152 2.4179015e-09) triclinic box = (0.047270873 0.03430605 0.022444208) to (14.97907 8.6280262 5.616672) with tilt (-1.0408151e-08 0.0071605152 2.4179015e-09) triclinic box = (0.047270873 0.03430605 0.022449828) to (14.97907 8.6280262 5.6180783) with tilt (-1.0408151e-08 0.0071605152 2.4179015e-09) triclinic box = (0.047270873 0.03430605 0.022449828) to (14.97907 8.6280262 5.6180783) with tilt (-1.0410757e-08 0.0071605152 2.4179015e-09) triclinic box = (0.047270873 0.03430605 0.022449828) to (14.97907 8.6280262 5.6180783) with tilt (-1.0410757e-08 0.0071623081 2.4179015e-09) triclinic box = (0.047270873 0.03430605 0.022449828) to (14.97907 8.6280262 5.6180783) with tilt (-1.0410757e-08 0.0071623081 2.4185069e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278269 estimated absolute RMS force accuracy = 1.6515974e-05 estimated relative force accuracy = 1.1469709e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.010073194 -13.516674 4435.1572 6004.6244 4531.9183 -0.0034610323 -725.67472 -0.001560027 -13.516674 4435.1572 6004.6244 4531.9183 -0.0034610323 -725.67472 -0.001560027 Loop time of 6.81e-07 on 1 procs for 0 steps with 72 atoms 293.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160512 ave 160512 max 160512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160512 Ave neighs/atom = 2229.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4990.5666272895168731 variable argminscale string $(v_currscale) variable argminscale string 0.99875000000000002665 variable argminstep string $(v_stepnum) variable argminstep string -5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047282705790375884058 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047282705790375884058 14.982819317414248772 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047282705790375884058 14.982819317414248772 y final 0.034314637361050052966 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047282705790375884058 14.982819317414248772 y final 0.034314637361050052966 8.6301859262765514558 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047282705790375884058 14.982819317414248772 y final 0.034314637361050052966 8.6301859262765514558 z final 0.02245544701445684882 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047282705790375884058 14.982819317414248772 y final 0.034314637361050052966 8.6301859262765514558 z final 0.02245544701445684882 5.6194845487056879207 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047282705790375884058 14.982819317414248772 y final 0.034314637361050052966 8.6301859262765514558 z final 0.02245544701445684882 5.6194845487056879207 xy final -1.0413362630305050603e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047282705790375884058 14.982819317414248772 y final 0.034314637361050052966 8.6301859262765514558 z final 0.02245544701445684882 5.6194845487056879207 xy final -1.0413362630305050603e-08 xz final 0.0071641008790095609543 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047282705790375884058 14.982819317414248772 y final 0.034314637361050052966 8.6301859262765514558 z final 0.02245544701445684882 5.6194845487056879207 xy final -1.0413362630305050603e-08 xz final 0.0071641008790095609543 yz final 2.4191123049757968652e-09 remap Changing box ... triclinic box = (0.047282706 0.03430605 0.022449828) to (14.982819 8.6280262 5.6180783) with tilt (-1.0410757e-08 0.0071623081 2.4185069e-09) triclinic box = (0.047282706 0.034314637 0.022449828) to (14.982819 8.6301859 5.6180783) with tilt (-1.0410757e-08 0.0071623081 2.4185069e-09) triclinic box = (0.047282706 0.034314637 0.022455447) to (14.982819 8.6301859 5.6194845) with tilt (-1.0410757e-08 0.0071623081 2.4185069e-09) triclinic box = (0.047282706 0.034314637 0.022455447) to (14.982819 8.6301859 5.6194845) with tilt (-1.0413363e-08 0.0071623081 2.4185069e-09) triclinic box = (0.047282706 0.034314637 0.022455447) to (14.982819 8.6301859 5.6194845) with tilt (-1.0413363e-08 0.0071641009 2.4185069e-09) triclinic box = (0.047282706 0.034314637 0.022455447) to (14.982819 8.6301859 5.6194845) with tilt (-1.0413363e-08 0.0071641009 2.4191123e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278012 estimated absolute RMS force accuracy = 1.6514659e-05 estimated relative force accuracy = 1.1468796e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.0080612352 -13.516701 3487.3912 5006.1379 3478.9459 0.00040817964 -724.77299 0.0038325039 -13.516701 3487.3912 5006.1379 3478.9459 0.00040817964 -724.77299 0.0038325039 Loop time of 1.053e-06 on 1 procs for 0 steps with 72 atoms 189.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.053e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160416 ave 160416 max 160416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160416 Ave neighs/atom = 2228 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 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 3990.8249797724611199 variable argminscale string $(v_currscale) variable argminscale string 0.99899999999999999911 variable argminstep string $(v_stepnum) variable argminstep string -4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04729453829933243092 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04729453829933243092 14.986568771697886149 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04729453829933243092 14.986568771697886149 y final 0.034323224607636898531 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04729453829933243092 14.986568771697886149 y final 0.034323224607636898531 8.6323456324643075277 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04729453829933243092 14.986568771697886149 y final 0.034323224607636898531 8.6323456324643075277 z final 0.022461066495691697775 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04729453829933243092 14.986568771697886149 y final 0.034323224607636898531 8.6323456324643075277 z final 0.022461066495691697775 5.6208908261202790158 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04729453829933243092 14.986568771697886149 y final 0.034323224607636898531 8.6323456324643075277 z final 0.022461066495691697775 5.6208908261202790158 xy final -1.0415968576909232038e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04729453829933243092 14.986568771697886149 y final 0.034323224607636898531 8.6323456324643075277 z final 0.022461066495691697775 5.6208908261202790158 xy final -1.0415968576909232038e-08 xz final 0.0071658936970473508313 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04729453829933243092 14.986568771697886149 y final 0.034323224607636898531 8.6323456324643075277 z final 0.022461066495691697775 5.6208908261202790158 xy final -1.0415968576909232038e-08 xz final 0.0071658936970473508313 yz final 2.4197176884355006187e-09 remap Changing box ... triclinic box = (0.047294538 0.034314637 0.022455447) to (14.986569 8.6301859 5.6194845) with tilt (-1.0413363e-08 0.0071641009 2.4191123e-09) triclinic box = (0.047294538 0.034323225 0.022455447) to (14.986569 8.6323456 5.6194845) with tilt (-1.0413363e-08 0.0071641009 2.4191123e-09) triclinic box = (0.047294538 0.034323225 0.022461066) to (14.986569 8.6323456 5.6208908) with tilt (-1.0413363e-08 0.0071641009 2.4191123e-09) triclinic box = (0.047294538 0.034323225 0.022461066) to (14.986569 8.6323456 5.6208908) with tilt (-1.0415969e-08 0.0071641009 2.4191123e-09) triclinic box = (0.047294538 0.034323225 0.022461066) to (14.986569 8.6323456 5.6208908) with tilt (-1.0415969e-08 0.0071658937 2.4191123e-09) triclinic box = (0.047294538 0.034323225 0.022461066) to (14.986569 8.6323456 5.6208908) with tilt (-1.0415969e-08 0.0071658937 2.4197177e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18277755 estimated absolute RMS force accuracy = 1.6513347e-05 estimated relative force accuracy = 1.1467885e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.0060561191 -13.516716 2544.4351 4011.9793 2429.5923 0.0070250863 -724.4517 0.0055010532 -13.516716 2544.4351 4011.9793 2429.5923 0.0070250863 -724.4517 0.0055010532 Loop time of 6.31e-07 on 1 procs for 0 steps with 72 atoms 317.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160328 ave 160328 max 160328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160328 Ave neighs/atom = 2226.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2995.3355638205625837 variable argminscale string $(v_currscale) variable argminscale string 0.99924999999999997158 variable argminstep string $(v_stepnum) variable argminstep string -3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04730637080828898472 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04730637080828898472 14.990318225981525302 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04730637080828898472 14.990318225981525302 y final 0.034331811854223751035 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04730637080828898472 14.990318225981525302 y final 0.034331811854223751035 8.634505338652065376 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04730637080828898472 14.990318225981525302 y final 0.034331811854223751035 8.634505338652065376 z final 0.022466685976926546731 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04730637080828898472 14.990318225981525302 y final 0.034331811854223751035 8.634505338652065376 z final 0.022466685976926546731 5.6222971035348709989 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04730637080828898472 14.990318225981525302 y final 0.034331811854223751035 8.634505338652065376 z final 0.022466685976926546731 5.6222971035348709989 xy final -1.0418574523513413472e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04730637080828898472 14.990318225981525302 y final 0.034331811854223751035 8.634505338652065376 z final 0.022466685976926546731 5.6222971035348709989 xy final -1.0418574523513413472e-08 xz final 0.0071676865150851415756 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04730637080828898472 14.990318225981525302 y final 0.034331811854223751035 8.634505338652065376 z final 0.022466685976926546731 5.6222971035348709989 xy final -1.0418574523513413472e-08 xz final 0.0071676865150851415756 yz final 2.4203230718952043722e-09 remap Changing box ... triclinic box = (0.047306371 0.034323225 0.022461066) to (14.990318 8.6323456 5.6208908) with tilt (-1.0415969e-08 0.0071658937 2.4197177e-09) triclinic box = (0.047306371 0.034331812 0.022461066) to (14.990318 8.6345053 5.6208908) with tilt (-1.0415969e-08 0.0071658937 2.4197177e-09) triclinic box = (0.047306371 0.034331812 0.022466686) to (14.990318 8.6345053 5.6222971) with tilt (-1.0415969e-08 0.0071658937 2.4197177e-09) triclinic box = (0.047306371 0.034331812 0.022466686) to (14.990318 8.6345053 5.6222971) with tilt (-1.0418575e-08 0.0071658937 2.4197177e-09) triclinic box = (0.047306371 0.034331812 0.022466686) to (14.990318 8.6345053 5.6222971) with tilt (-1.0418575e-08 0.0071676865 2.4197177e-09) triclinic box = (0.047306371 0.034331812 0.022466686) to (14.990318 8.6345053 5.6222971) with tilt (-1.0418575e-08 0.0071676865 2.4203231e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18277498 estimated absolute RMS force accuracy = 1.6512039e-05 estimated relative force accuracy = 1.1466977e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.0040513812 -13.516723 1604.1094 3020.7653 1384.564 0.0012476377 -724.64451 -0.00013026009 -13.516723 1604.1094 3020.7653 1384.564 0.0012476377 -724.64451 -0.00013026009 Loop time of 8.32e-07 on 1 procs for 0 steps with 72 atoms 120.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160152 ave 160152 max 160152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160152 Ave neighs/atom = 2224.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2003.1462492533812565 variable argminscale string $(v_currscale) variable argminscale string 0.99950000000000005507 variable argminstep string $(v_stepnum) variable argminstep string -2 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047318203317245538519 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047318203317245538519 14.994067680265160902 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047318203317245538519 14.994067680265160902 y final 0.034340399100810603539 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047318203317245538519 14.994067680265160902 y final 0.034340399100810603539 8.6366650448398232243 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047318203317245538519 14.994067680265160902 y final 0.034340399100810603539 8.6366650448398232243 z final 0.022472305458161395686 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047318203317245538519 14.994067680265160902 y final 0.034340399100810603539 8.6366650448398232243 z final 0.022472305458161395686 5.6237033809494612058 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047318203317245538519 14.994067680265160902 y final 0.034340399100810603539 8.6366650448398232243 z final 0.022472305458161395686 5.6237033809494612058 xy final -1.0421180470117593252e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047318203317245538519 14.994067680265160902 y final 0.034340399100810603539 8.6366650448398232243 z final 0.022472305458161395686 5.6237033809494612058 xy final -1.0421180470117593252e-08 xz final 0.0071694793331229314526 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047318203317245538519 14.994067680265160902 y final 0.034340399100810603539 8.6366650448398232243 z final 0.022472305458161395686 5.6237033809494612058 xy final -1.0421180470117593252e-08 xz final 0.0071694793331229314526 yz final 2.4209284553549077121e-09 remap Changing box ... triclinic box = (0.047318203 0.034331812 0.022466686) to (14.994068 8.6345053 5.6222971) with tilt (-1.0418575e-08 0.0071676865 2.4203231e-09) triclinic box = (0.047318203 0.034340399 0.022466686) to (14.994068 8.636665 5.6222971) with tilt (-1.0418575e-08 0.0071676865 2.4203231e-09) triclinic box = (0.047318203 0.034340399 0.022472305) to (14.994068 8.636665 5.6237034) with tilt (-1.0418575e-08 0.0071676865 2.4203231e-09) triclinic box = (0.047318203 0.034340399 0.022472305) to (14.994068 8.636665 5.6237034) with tilt (-1.042118e-08 0.0071676865 2.4203231e-09) triclinic box = (0.047318203 0.034340399 0.022472305) to (14.994068 8.636665 5.6237034) with tilt (-1.042118e-08 0.0071694793 2.4203231e-09) triclinic box = (0.047318203 0.034340399 0.022472305) to (14.994068 8.636665 5.6237034) with tilt (-1.042118e-08 0.0071694793 2.4209285e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18277242 estimated absolute RMS force accuracy = 1.6510735e-05 estimated relative force accuracy = 1.1466071e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.0025216375 -13.516732 666.1072 2031.9594 341.03793 0.0068478031 -723.75807 0.0064311385 -13.516732 666.1072 2031.9594 341.03793 0.0068478031 -723.75807 0.0064311385 Loop time of 7.52e-07 on 1 procs for 0 steps with 72 atoms 133.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160028 ave 160028 max 160028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160028 Ave neighs/atom = 2222.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1013.0348428733018409 variable argminscale string $(v_currscale) variable argminscale string 0.99975000000000002753 variable argminstep string $(v_stepnum) variable argminstep string -1 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047330035826202085381 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047330035826202085381 14.997817134548798279 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047330035826202085381 14.997817134548798279 y final 0.034348986347397449104 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047330035826202085381 14.997817134548798279 y final 0.034348986347397449104 8.6388247510275792962 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047330035826202085381 14.997817134548798279 y final 0.034348986347397449104 8.6388247510275792962 z final 0.022477924939396244641 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047330035826202085381 14.997817134548798279 y final 0.034348986347397449104 8.6388247510275792962 z final 0.022477924939396244641 5.6251096583640523008 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047330035826202085381 14.997817134548798279 y final 0.034348986347397449104 8.6388247510275792962 z final 0.022477924939396244641 5.6251096583640523008 xy final -1.0423786416721773032e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047330035826202085381 14.997817134548798279 y final 0.034348986347397449104 8.6388247510275792962 z final 0.022477924939396244641 5.6251096583640523008 xy final -1.0423786416721773032e-08 xz final 0.0071712721511607213296 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047330035826202085381 14.997817134548798279 y final 0.034348986347397449104 8.6388247510275792962 z final 0.022477924939396244641 5.6251096583640523008 xy final -1.0423786416721773032e-08 xz final 0.0071712721511607213296 yz final 2.4215338388146114655e-09 remap Changing box ... triclinic box = (0.047330036 0.034340399 0.022472305) to (14.997817 8.636665 5.6237034) with tilt (-1.042118e-08 0.0071694793 2.4209285e-09) triclinic box = (0.047330036 0.034348986 0.022472305) to (14.997817 8.6388248 5.6237034) with tilt (-1.042118e-08 0.0071694793 2.4209285e-09) triclinic box = (0.047330036 0.034348986 0.022477925) to (14.997817 8.6388248 5.6251097) with tilt (-1.042118e-08 0.0071694793 2.4209285e-09) triclinic box = (0.047330036 0.034348986 0.022477925) to (14.997817 8.6388248 5.6251097) with tilt (-1.0423786e-08 0.0071694793 2.4209285e-09) triclinic box = (0.047330036 0.034348986 0.022477925) to (14.997817 8.6388248 5.6251097) with tilt (-1.0423786e-08 0.0071712722 2.4209285e-09) triclinic box = (0.047330036 0.034348986 0.022477925) to (14.997817 8.6388248 5.6251097) with tilt (-1.0423786e-08 0.0071712722 2.4215338e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276985 estimated absolute RMS force accuracy = 1.6509434e-05 estimated relative force accuracy = 1.1465168e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.0020489906 -13.516737 -269.34176 1046.7657 -698.04355 -0.01664736 -723.73927 0.0032547059 -13.516737 -269.34176 1046.7657 -698.04355 -0.01664736 -723.73927 0.0032547059 Loop time of 9.62e-07 on 1 procs for 0 steps with 72 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159896 ave 159896 max 159896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159896 Ave neighs/atom = 2220.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 26.460120013722150389 variable argminscale string $(v_currscale) variable argminscale string 1 variable argminstep string $(v_stepnum) variable argminstep string 0 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047341868335158639181 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047341868335158639181 15.001566588832437432 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047341868335158639181 15.001566588832437432 y final 0.034357573593984301608 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047341868335158639181 15.001566588832437432 y final 0.034357573593984301608 8.6409844572153371445 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047341868335158639181 15.001566588832437432 y final 0.034357573593984301608 8.6409844572153371445 z final 0.022483544420631097066 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047341868335158639181 15.001566588832437432 y final 0.034357573593984301608 8.6409844572153371445 z final 0.022483544420631097066 5.6265159357786433958 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047341868335158639181 15.001566588832437432 y final 0.034357573593984301608 8.6409844572153371445 z final 0.022483544420631097066 5.6265159357786433958 xy final -1.0426392363325954466e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047341868335158639181 15.001566588832437432 y final 0.034357573593984301608 8.6409844572153371445 z final 0.022483544420631097066 5.6265159357786433958 xy final -1.0426392363325954466e-08 xz final 0.0071730649691985120739 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047341868335158639181 15.001566588832437432 y final 0.034357573593984301608 8.6409844572153371445 z final 0.022483544420631097066 5.6265159357786433958 xy final -1.0426392363325954466e-08 xz final 0.0071730649691985120739 yz final 2.422139222274315219e-09 remap Changing box ... triclinic box = (0.047341868 0.034348986 0.022477925) to (15.001567 8.6388248 5.6251097) with tilt (-1.0423786e-08 0.0071712722 2.4215338e-09) triclinic box = (0.047341868 0.034357574 0.022477925) to (15.001567 8.6409845 5.6251097) with tilt (-1.0423786e-08 0.0071712722 2.4215338e-09) triclinic box = (0.047341868 0.034357574 0.022483544) to (15.001567 8.6409845 5.6265159) with tilt (-1.0423786e-08 0.0071712722 2.4215338e-09) triclinic box = (0.047341868 0.034357574 0.022483544) to (15.001567 8.6409845 5.6265159) with tilt (-1.0426392e-08 0.0071712722 2.4215338e-09) triclinic box = (0.047341868 0.034357574 0.022483544) to (15.001567 8.6409845 5.6265159) with tilt (-1.0426392e-08 0.007173065 2.4215338e-09) triclinic box = (0.047341868 0.034357574 0.022483544) to (15.001567 8.6409845 5.6265159) with tilt (-1.0426392e-08 0.007173065 2.4221392e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276729 estimated absolute RMS force accuracy = 1.6508137e-05 estimated relative force accuracy = 1.1464267e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.0020149171 -13.516733 -1201.1186 64.354459 -1734.1646 0.0025250622 -723.79005 -0.0015498987 -13.516733 -1201.1186 64.354459 -1734.1646 0.0025250622 -723.79005 -0.0015498987 Loop time of 6.71e-07 on 1 procs for 0 steps with 72 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159776 ave 159776 max 159776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159776 Ave neighs/atom = 2219.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047353700844115186042 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047353700844115186042 15.005316043116071256 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047353700844115186042 15.005316043116071256 y final 0.034366160840571147173 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047353700844115186042 15.005316043116071256 y final 0.034366160840571147173 8.6431441634030932164 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047353700844115186042 15.005316043116071256 y final 0.034366160840571147173 8.6431441634030932164 z final 0.022489163901865942552 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047353700844115186042 15.005316043116071256 y final 0.034366160840571147173 8.6431441634030932164 z final 0.022489163901865942552 5.6279222131932336026 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047353700844115186042 15.005316043116071256 y final 0.034366160840571147173 8.6431441634030932164 z final 0.022489163901865942552 5.6279222131932336026 xy final -1.0428998309930132591e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047353700844115186042 15.005316043116071256 y final 0.034366160840571147173 8.6431441634030932164 z final 0.022489163901865942552 5.6279222131932336026 xy final -1.0428998309930132591e-08 xz final 0.0071748577872363010835 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047353700844115186042 15.005316043116071256 y final 0.034366160840571147173 8.6431441634030932164 z final 0.022489163901865942552 5.6279222131932336026 xy final -1.0428998309930132591e-08 xz final 0.0071748577872363010835 yz final 2.4227446057340185589e-09 remap Changing box ... triclinic box = (0.047353701 0.034357574 0.022483544) to (15.005316 8.6409845 5.6265159) with tilt (-1.0426392e-08 0.007173065 2.4221392e-09) triclinic box = (0.047353701 0.034366161 0.022483544) to (15.005316 8.6431442 5.6265159) with tilt (-1.0426392e-08 0.007173065 2.4221392e-09) triclinic box = (0.047353701 0.034366161 0.022489164) to (15.005316 8.6431442 5.6279222) with tilt (-1.0426392e-08 0.007173065 2.4221392e-09) triclinic box = (0.047353701 0.034366161 0.022489164) to (15.005316 8.6431442 5.6279222) with tilt (-1.0428998e-08 0.007173065 2.4221392e-09) triclinic box = (0.047353701 0.034366161 0.022489164) to (15.005316 8.6431442 5.6279222) with tilt (-1.0428998e-08 0.0071748578 2.4221392e-09) triclinic box = (0.047353701 0.034366161 0.022489164) to (15.005316 8.6431442 5.6279222) with tilt (-1.0428998e-08 0.0071748578 2.4227446e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276473 estimated absolute RMS force accuracy = 1.6506844e-05 estimated relative force accuracy = 1.1463369e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.003910209 -13.516722 -2129.7127 -915.16437 -2767.3238 -0.0026875085 -723.71848 0.0036196537 -13.516722 -2129.7127 -915.16437 -2767.3238 -0.0026875085 -723.71848 0.0036196537 Loop time of 7.12e-07 on 1 procs for 0 steps with 72 atoms 280.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.12e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159704 ave 159704 max 159704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159704 Ave neighs/atom = 2218.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047365533353071739842 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047365533353071739842 15.009065497399710409 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047365533353071739842 15.009065497399710409 y final 0.034374748087157999676 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047365533353071739842 15.009065497399710409 y final 0.034374748087157999676 8.6453038695908510647 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047365533353071739842 15.009065497399710409 y final 0.034374748087157999676 8.6453038695908510647 z final 0.022494783383100791507 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047365533353071739842 15.009065497399710409 y final 0.034374748087157999676 8.6453038695908510647 z final 0.022494783383100791507 5.6293284906078255858 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047365533353071739842 15.009065497399710409 y final 0.034374748087157999676 8.6453038695908510647 z final 0.022494783383100791507 5.6293284906078255858 xy final -1.0431604256534314026e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047365533353071739842 15.009065497399710409 y final 0.034374748087157999676 8.6453038695908510647 z final 0.022494783383100791507 5.6293284906078255858 xy final -1.0431604256534314026e-08 xz final 0.0071766506052740918278 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047365533353071739842 15.009065497399710409 y final 0.034374748087157999676 8.6453038695908510647 z final 0.022494783383100791507 5.6293284906078255858 xy final -1.0431604256534314026e-08 xz final 0.0071766506052740918278 yz final 2.4233499891937223124e-09 remap Changing box ... triclinic box = (0.047365533 0.034366161 0.022489164) to (15.009065 8.6431442 5.6279222) with tilt (-1.0428998e-08 0.0071748578 2.4227446e-09) triclinic box = (0.047365533 0.034374748 0.022489164) to (15.009065 8.6453039 5.6279222) with tilt (-1.0428998e-08 0.0071748578 2.4227446e-09) triclinic box = (0.047365533 0.034374748 0.022494783) to (15.009065 8.6453039 5.6293285) with tilt (-1.0428998e-08 0.0071748578 2.4227446e-09) triclinic box = (0.047365533 0.034374748 0.022494783) to (15.009065 8.6453039 5.6293285) with tilt (-1.0431604e-08 0.0071748578 2.4227446e-09) triclinic box = (0.047365533 0.034374748 0.022494783) to (15.009065 8.6453039 5.6293285) with tilt (-1.0431604e-08 0.0071766506 2.4227446e-09) triclinic box = (0.047365533 0.034374748 0.022494783) to (15.009065 8.6453039 5.6293285) with tilt (-1.0431604e-08 0.0071766506 2.42335e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276216 estimated absolute RMS force accuracy = 1.6505555e-05 estimated relative force accuracy = 1.1462474e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.005881491 -13.516717 -3057.0896 -1892.5107 -3797.508 -0.0014633091 -724.07765 -0.0028669095 -13.516717 -3057.0896 -1892.5107 -3797.508 -0.0014633091 -724.07765 -0.0028669095 Loop time of 9.92e-07 on 1 procs for 0 steps with 72 atoms 201.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159616 ave 159616 max 159616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159616 Ave neighs/atom = 2216.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047377365862028279764 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047377365862028279764 15.01281495168334601 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047377365862028279764 15.01281495168334601 y final 0.034383335333744845241 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047377365862028279764 15.01281495168334601 y final 0.034383335333744845241 8.6474635757786053603 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047377365862028279764 15.01281495168334601 y final 0.034383335333744845241 8.6474635757786053603 z final 0.022500402864335636993 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047377365862028279764 15.01281495168334601 y final 0.034383335333744845241 8.6474635757786053603 z final 0.022500402864335636993 5.6307347680224157926 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047377365862028279764 15.01281495168334601 y final 0.034383335333744845241 8.6474635757786053603 z final 0.022500402864335636993 5.6307347680224157926 xy final -1.0434210203138493805e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047377365862028279764 15.01281495168334601 y final 0.034383335333744845241 8.6474635757786053603 z final 0.022500402864335636993 5.6307347680224157926 xy final -1.0434210203138493805e-08 xz final 0.0071784434233118808374 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047377365862028279764 15.01281495168334601 y final 0.034383335333744845241 8.6474635757786053603 z final 0.022500402864335636993 5.6307347680224157926 xy final -1.0434210203138493805e-08 xz final 0.0071784434233118808374 yz final 2.4239553726534256522e-09 remap Changing box ... triclinic box = (0.047377366 0.034374748 0.022494783) to (15.012815 8.6453039 5.6293285) with tilt (-1.0431604e-08 0.0071766506 2.42335e-09) triclinic box = (0.047377366 0.034383335 0.022494783) to (15.012815 8.6474636 5.6293285) with tilt (-1.0431604e-08 0.0071766506 2.42335e-09) triclinic box = (0.047377366 0.034383335 0.022500403) to (15.012815 8.6474636 5.6307348) with tilt (-1.0431604e-08 0.0071766506 2.42335e-09) triclinic box = (0.047377366 0.034383335 0.022500403) to (15.012815 8.6474636 5.6307348) with tilt (-1.043421e-08 0.0071766506 2.42335e-09) triclinic box = (0.047377366 0.034383335 0.022500403) to (15.012815 8.6474636 5.6307348) with tilt (-1.043421e-08 0.0071784434 2.42335e-09) triclinic box = (0.047377366 0.034383335 0.022500403) to (15.012815 8.6474636 5.6307348) with tilt (-1.043421e-08 0.0071784434 2.4239554e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1827596 estimated absolute RMS force accuracy = 1.650427e-05 estimated relative force accuracy = 1.1461581e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.0078626476 -13.516698 -3980.6309 -2865.6858 -4824.0804 -0.0072931383 -723.62629 0.0086334755 -13.516698 -3980.6309 -2865.6858 -4824.0804 -0.0072931383 -723.62629 0.0086334755 Loop time of 8.62e-07 on 1 procs for 0 steps with 72 atoms 116.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.62e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159520 ave 159520 max 159520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159520 Ave neighs/atom = 2215.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047389198370984833564 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047389198370984833564 15.016564405966983387 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047389198370984833564 15.016564405966983387 y final 0.034391922580331697745 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047389198370984833564 15.016564405966983387 y final 0.034391922580331697745 8.6496232819663632085 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047389198370984833564 15.016564405966983387 y final 0.034391922580331697745 8.6496232819663632085 z final 0.022506022345570489418 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047389198370984833564 15.016564405966983387 y final 0.034391922580331697745 8.6496232819663632085 z final 0.022506022345570489418 5.6321410454370068877 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047389198370984833564 15.016564405966983387 y final 0.034391922580331697745 8.6496232819663632085 z final 0.022506022345570489418 5.6321410454370068877 xy final -1.043681614974267524e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047389198370984833564 15.016564405966983387 y final 0.034391922580331697745 8.6496232819663632085 z final 0.022506022345570489418 5.6321410454370068877 xy final -1.043681614974267524e-08 xz final 0.0071802362413496724491 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047389198370984833564 15.016564405966983387 y final 0.034391922580331697745 8.6496232819663632085 z final 0.022506022345570489418 5.6321410454370068877 xy final -1.043681614974267524e-08 xz final 0.0071802362413496724491 yz final 2.4245607561131298193e-09 remap Changing box ... triclinic box = (0.047389198 0.034383335 0.022500403) to (15.016564 8.6474636 5.6307348) with tilt (-1.043421e-08 0.0071784434 2.4239554e-09) triclinic box = (0.047389198 0.034391923 0.022500403) to (15.016564 8.6496233 5.6307348) with tilt (-1.043421e-08 0.0071784434 2.4239554e-09) triclinic box = (0.047389198 0.034391923 0.022506022) to (15.016564 8.6496233 5.632141) with tilt (-1.043421e-08 0.0071784434 2.4239554e-09) triclinic box = (0.047389198 0.034391923 0.022506022) to (15.016564 8.6496233 5.632141) with tilt (-1.0436816e-08 0.0071784434 2.4239554e-09) triclinic box = (0.047389198 0.034391923 0.022506022) to (15.016564 8.6496233 5.632141) with tilt (-1.0436816e-08 0.0071802362 2.4239554e-09) triclinic box = (0.047389198 0.034391923 0.022506022) to (15.016564 8.6496233 5.632141) with tilt (-1.0436816e-08 0.0071802362 2.4245608e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275704 estimated absolute RMS force accuracy = 1.6502988e-05 estimated relative force accuracy = 1.1460691e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.0098291547 -13.516677 -4900.5621 -3835.7343 -5849.9709 -0.002465027 -724.06449 0.0044593028 -13.516677 -4900.5621 -3835.7343 -5849.9709 -0.002465027 -724.06449 0.0044593028 Loop time of 8.92e-07 on 1 procs for 0 steps with 72 atoms 224.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159464 ave 159464 max 159464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159464 Ave neighs/atom = 2214.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047401030879941394303 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047401030879941394303 15.02031386025062254 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047401030879941394303 15.02031386025062254 y final 0.034400509826918550249 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047401030879941394303 15.02031386025062254 y final 0.034400509826918550249 8.6517829881541210568 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047401030879941394303 15.02031386025062254 y final 0.034400509826918550249 8.6517829881541210568 z final 0.022511641826805341843 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047401030879941394303 15.02031386025062254 y final 0.034400509826918550249 8.6517829881541210568 z final 0.022511641826805341843 5.6335473228515988708 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047401030879941394303 15.02031386025062254 y final 0.034400509826918550249 8.6517829881541210568 z final 0.022511641826805341843 5.6335473228515988708 xy final -1.0439422096346856674e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047401030879941394303 15.02031386025062254 y final 0.034400509826918550249 8.6517829881541210568 z final 0.022511641826805341843 5.6335473228515988708 xy final -1.0439422096346856674e-08 xz final 0.0071820290593874631935 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047401030879941394303 15.02031386025062254 y final 0.034400509826918550249 8.6517829881541210568 z final 0.022511641826805341843 5.6335473228515988708 xy final -1.0439422096346856674e-08 xz final 0.0071820290593874631935 yz final 2.4251661395728335728e-09 remap Changing box ... triclinic box = (0.047401031 0.034391923 0.022506022) to (15.020314 8.6496233 5.632141) with tilt (-1.0436816e-08 0.0071802362 2.4245608e-09) triclinic box = (0.047401031 0.03440051 0.022506022) to (15.020314 8.651783 5.632141) with tilt (-1.0436816e-08 0.0071802362 2.4245608e-09) triclinic box = (0.047401031 0.03440051 0.022511642) to (15.020314 8.651783 5.6335473) with tilt (-1.0436816e-08 0.0071802362 2.4245608e-09) triclinic box = (0.047401031 0.03440051 0.022511642) to (15.020314 8.651783 5.6335473) with tilt (-1.0439422e-08 0.0071802362 2.4245608e-09) triclinic box = (0.047401031 0.03440051 0.022511642) to (15.020314 8.651783 5.6335473) with tilt (-1.0439422e-08 0.0071820291 2.4245608e-09) triclinic box = (0.047401031 0.03440051 0.022511642) to (15.020314 8.651783 5.6335473) with tilt (-1.0439422e-08 0.0071820291 2.4251661e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275448 estimated absolute RMS force accuracy = 1.6501711e-05 estimated relative force accuracy = 1.1459804e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.011786932 -13.516652 -5819.6195 -4804.3373 -6870.2956 -0.0075481658 -723.5948 -0.0079182444 -13.516652 -5819.6195 -4804.3373 -6870.2956 -0.0075481658 -723.5948 -0.0079182444 Loop time of 1.012e-06 on 1 procs for 0 steps with 72 atoms 197.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.012e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159448 ave 159448 max 159448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159448 Ave neighs/atom = 2214.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047412863388897934225 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047412863388897934225 15.02406331453425814 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047412863388897934225 15.02406331453425814 y final 0.034409097073505388875 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047412863388897934225 15.02406331453425814 y final 0.034409097073505388875 8.6539426943418771287 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047412863388897934225 15.02406331453425814 y final 0.034409097073505388875 8.6539426943418771287 z final 0.022517261308040187329 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047412863388897934225 15.02406331453425814 y final 0.034409097073505388875 8.6539426943418771287 z final 0.022517261308040187329 5.6349536002661890777 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047412863388897934225 15.02406331453425814 y final 0.034409097073505388875 8.6539426943418771287 z final 0.022517261308040187329 5.6349536002661890777 xy final -1.0442028042951034799e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047412863388897934225 15.02406331453425814 y final 0.034409097073505388875 8.6539426943418771287 z final 0.022517261308040187329 5.6349536002661890777 xy final -1.0442028042951034799e-08 xz final 0.0071838218774252522031 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047412863388897934225 15.02406331453425814 y final 0.034409097073505388875 8.6539426943418771287 z final 0.022517261308040187329 5.6349536002661890777 xy final -1.0442028042951034799e-08 xz final 0.0071838218774252522031 yz final 2.4257715230325369126e-09 remap Changing box ... triclinic box = (0.047412863 0.03440051 0.022511642) to (15.024063 8.651783 5.6335473) with tilt (-1.0439422e-08 0.0071820291 2.4251661e-09) triclinic box = (0.047412863 0.034409097 0.022511642) to (15.024063 8.6539427 5.6335473) with tilt (-1.0439422e-08 0.0071820291 2.4251661e-09) triclinic box = (0.047412863 0.034409097 0.022517261) to (15.024063 8.6539427 5.6349536) with tilt (-1.0439422e-08 0.0071820291 2.4251661e-09) triclinic box = (0.047412863 0.034409097 0.022517261) to (15.024063 8.6539427 5.6349536) with tilt (-1.0442028e-08 0.0071820291 2.4251661e-09) triclinic box = (0.047412863 0.034409097 0.022517261) to (15.024063 8.6539427 5.6349536) with tilt (-1.0442028e-08 0.0071838219 2.4251661e-09) triclinic box = (0.047412863 0.034409097 0.022517261) to (15.024063 8.6539427 5.6349536) with tilt (-1.0442028e-08 0.0071838219 2.4257715e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275192 estimated absolute RMS force accuracy = 1.6500437e-05 estimated relative force accuracy = 1.145892e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.013749579 -13.516623 -6734.5604 -5768.6837 -7887.8876 -0.00027943773 -723.52248 -0.0016999084 -13.516623 -6734.5604 -5768.6837 -7887.8876 -0.00027943773 -723.52248 -0.0016999084 Loop time of 7.71e-07 on 1 procs for 0 steps with 72 atoms 259.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159384 ave 159384 max 159384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159384 Ave neighs/atom = 2213.6667 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 0.047424695897854488025 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047424695897854488025 15.027812768817895517 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047424695897854488025 15.027812768817895517 y final 0.034417684320092241379 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047424695897854488025 15.027812768817895517 y final 0.034417684320092241379 8.656102400529634977 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047424695897854488025 15.027812768817895517 y final 0.034417684320092241379 8.656102400529634977 z final 0.022522880789275036284 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047424695897854488025 15.027812768817895517 y final 0.034417684320092241379 8.656102400529634977 z final 0.022522880789275036284 5.6363598776807801727 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047424695897854488025 15.027812768817895517 y final 0.034417684320092241379 8.656102400529634977 z final 0.022522880789275036284 5.6363598776807801727 xy final -1.0444633989555216234e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047424695897854488025 15.027812768817895517 y final 0.034417684320092241379 8.656102400529634977 z final 0.022522880789275036284 5.6363598776807801727 xy final -1.0444633989555216234e-08 xz final 0.0071856146954630429474 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047424695897854488025 15.027812768817895517 y final 0.034417684320092241379 8.656102400529634977 z final 0.022522880789275036284 5.6363598776807801727 xy final -1.0444633989555216234e-08 xz final 0.0071856146954630429474 yz final 2.4263769064922406661e-09 remap Changing box ... triclinic box = (0.047424696 0.034409097 0.022517261) to (15.027813 8.6539427 5.6349536) with tilt (-1.0442028e-08 0.0071838219 2.4257715e-09) triclinic box = (0.047424696 0.034417684 0.022517261) to (15.027813 8.6561024 5.6349536) with tilt (-1.0442028e-08 0.0071838219 2.4257715e-09) triclinic box = (0.047424696 0.034417684 0.022522881) to (15.027813 8.6561024 5.6363599) with tilt (-1.0442028e-08 0.0071838219 2.4257715e-09) triclinic box = (0.047424696 0.034417684 0.022522881) to (15.027813 8.6561024 5.6363599) with tilt (-1.0444634e-08 0.0071838219 2.4257715e-09) triclinic box = (0.047424696 0.034417684 0.022522881) to (15.027813 8.6561024 5.6363599) with tilt (-1.0444634e-08 0.0071856147 2.4257715e-09) triclinic box = (0.047424696 0.034417684 0.022522881) to (15.027813 8.6561024 5.6363599) with tilt (-1.0444634e-08 0.0071856147 2.4263769e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274936 estimated absolute RMS force accuracy = 1.6499168e-05 estimated relative force accuracy = 1.1458038e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.015706514 -13.516586 -7646.9769 -6729.0463 -8902.6484 -0.00051799142 -722.88754 0.0014769101 -13.516586 -7646.9769 -6729.0463 -8902.6484 -0.00051799142 -722.88754 0.0014769101 Loop time of 6.71e-07 on 1 procs for 0 steps with 72 atoms 298.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159288 ave 159288 max 159288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159288 Ave neighs/atom = 2212.3333 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 0.047436528406811041825 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047436528406811041825 15.03156222310153467 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047436528406811041825 15.03156222310153467 y final 0.034426271566679093883 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047436528406811041825 15.03156222310153467 y final 0.034426271566679093883 8.6582621067173928253 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047436528406811041825 15.03156222310153467 y final 0.034426271566679093883 8.6582621067173928253 z final 0.022528500270509888709 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047436528406811041825 15.03156222310153467 y final 0.034426271566679093883 8.6582621067173928253 z final 0.022528500270509888709 5.6377661550953721559 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047436528406811041825 15.03156222310153467 y final 0.034426271566679093883 8.6582621067173928253 z final 0.022528500270509888709 5.6377661550953721559 xy final -1.0447239936159397668e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047436528406811041825 15.03156222310153467 y final 0.034426271566679093883 8.6582621067173928253 z final 0.022528500270509888709 5.6377661550953721559 xy final -1.0447239936159397668e-08 xz final 0.0071874075135008336918 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047436528406811041825 15.03156222310153467 y final 0.034426271566679093883 8.6582621067173928253 z final 0.022528500270509888709 5.6377661550953721559 xy final -1.0447239936159397668e-08 xz final 0.0071874075135008336918 yz final 2.4269822899519444196e-09 remap Changing box ... triclinic box = (0.047436528 0.034417684 0.022522881) to (15.031562 8.6561024 5.6363599) with tilt (-1.0444634e-08 0.0071856147 2.4263769e-09) triclinic box = (0.047436528 0.034426272 0.022522881) to (15.031562 8.6582621 5.6363599) with tilt (-1.0444634e-08 0.0071856147 2.4263769e-09) triclinic box = (0.047436528 0.034426272 0.0225285) to (15.031562 8.6582621 5.6377662) with tilt (-1.0444634e-08 0.0071856147 2.4263769e-09) triclinic box = (0.047436528 0.034426272 0.0225285) to (15.031562 8.6582621 5.6377662) with tilt (-1.044724e-08 0.0071856147 2.4263769e-09) triclinic box = (0.047436528 0.034426272 0.0225285) to (15.031562 8.6582621 5.6377662) with tilt (-1.044724e-08 0.0071874075 2.4263769e-09) triclinic box = (0.047436528 0.034426272 0.0225285) to (15.031562 8.6582621 5.6377662) with tilt (-1.044724e-08 0.0071874075 2.4269823e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1827468 estimated absolute RMS force accuracy = 1.6497902e-05 estimated relative force accuracy = 1.1457159e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.017654261 -13.516549 -8556.9847 -7689.3391 -9914.2684 0.0044467384 -722.91429 0.014190778 -13.516549 -8556.9847 -7689.3391 -9914.2684 0.0044467384 -722.91429 0.014190778 Loop time of 7.41e-07 on 1 procs for 0 steps with 72 atoms 269.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159224 ave 159224 max 159224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159224 Ave neighs/atom = 2211.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047448360915767588686 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047448360915767588686 15.03531167738517027 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047448360915767588686 15.03531167738517027 y final 0.034434858813265939448 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047448360915767588686 15.03531167738517027 y final 0.034434858813265939448 8.6604218129051471209 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047448360915767588686 15.03531167738517027 y final 0.034434858813265939448 8.6604218129051471209 z final 0.022534119751744734195 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047448360915767588686 15.03531167738517027 y final 0.034434858813265939448 8.6604218129051471209 z final 0.022534119751744734195 5.6391724325099623627 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047448360915767588686 15.03531167738517027 y final 0.034434858813265939448 8.6604218129051471209 z final 0.022534119751744734195 5.6391724325099623627 xy final -1.0449845882763577448e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047448360915767588686 15.03531167738517027 y final 0.034434858813265939448 8.6604218129051471209 z final 0.022534119751744734195 5.6391724325099623627 xy final -1.0449845882763577448e-08 xz final 0.0071892003315386227014 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047448360915767588686 15.03531167738517027 y final 0.034434858813265939448 8.6604218129051471209 z final 0.022534119751744734195 5.6391724325099623627 xy final -1.0449845882763577448e-08 xz final 0.0071892003315386227014 yz final 2.4275876734116477595e-09 remap Changing box ... triclinic box = (0.047448361 0.034426272 0.0225285) to (15.035312 8.6582621 5.6377662) with tilt (-1.044724e-08 0.0071874075 2.4269823e-09) triclinic box = (0.047448361 0.034434859 0.0225285) to (15.035312 8.6604218 5.6377662) with tilt (-1.044724e-08 0.0071874075 2.4269823e-09) triclinic box = (0.047448361 0.034434859 0.02253412) to (15.035312 8.6604218 5.6391724) with tilt (-1.044724e-08 0.0071874075 2.4269823e-09) triclinic box = (0.047448361 0.034434859 0.02253412) to (15.035312 8.6604218 5.6391724) with tilt (-1.0449846e-08 0.0071874075 2.4269823e-09) triclinic box = (0.047448361 0.034434859 0.02253412) to (15.035312 8.6604218 5.6391724) with tilt (-1.0449846e-08 0.0071892003 2.4269823e-09) triclinic box = (0.047448361 0.034434859 0.02253412) to (15.035312 8.6604218 5.6391724) with tilt (-1.0449846e-08 0.0071892003 2.4275877e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274424 estimated absolute RMS force accuracy = 1.6496641e-05 estimated relative force accuracy = 1.1456283e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.019597259 -13.516504 -9463.9231 -8644.9583 -10921.646 0.0092387576 -722.93586 0.0093804605 -13.516504 -9463.9231 -8644.9583 -10921.646 0.0092387576 -722.93586 0.0093804605 Loop time of 1.001e-06 on 1 procs for 0 steps with 72 atoms 199.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.001e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159200 ave 159200 max 159200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159200 Ave neighs/atom = 2211.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047460193424724142486 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047460193424724142486 15.039061131668807647 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047460193424724142486 15.039061131668807647 y final 0.034443446059852791952 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047460193424724142486 15.039061131668807647 y final 0.034443446059852791952 8.6625815190929049692 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047460193424724142486 15.039061131668807647 y final 0.034443446059852791952 8.6625815190929049692 z final 0.022539739232979586619 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047460193424724142486 15.039061131668807647 y final 0.034443446059852791952 8.6625815190929049692 z final 0.022539739232979586619 5.6405787099245534577 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047460193424724142486 15.039061131668807647 y final 0.034443446059852791952 8.6625815190929049692 z final 0.022539739232979586619 5.6405787099245534577 xy final -1.0452451829367758882e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047460193424724142486 15.039061131668807647 y final 0.034443446059852791952 8.6625815190929049692 z final 0.022539739232979586619 5.6405787099245534577 xy final -1.0452451829367758882e-08 xz final 0.0071909931495764134457 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047460193424724142486 15.039061131668807647 y final 0.034443446059852791952 8.6625815190929049692 z final 0.022539739232979586619 5.6405787099245534577 xy final -1.0452451829367758882e-08 xz final 0.0071909931495764134457 yz final 2.4281930568713519265e-09 remap Changing box ... triclinic box = (0.047460193 0.034434859 0.02253412) to (15.039061 8.6604218 5.6391724) with tilt (-1.0449846e-08 0.0071892003 2.4275877e-09) triclinic box = (0.047460193 0.034443446 0.02253412) to (15.039061 8.6625815 5.6391724) with tilt (-1.0449846e-08 0.0071892003 2.4275877e-09) triclinic box = (0.047460193 0.034443446 0.022539739) to (15.039061 8.6625815 5.6405787) with tilt (-1.0449846e-08 0.0071892003 2.4275877e-09) triclinic box = (0.047460193 0.034443446 0.022539739) to (15.039061 8.6625815 5.6405787) with tilt (-1.0452452e-08 0.0071892003 2.4275877e-09) triclinic box = (0.047460193 0.034443446 0.022539739) to (15.039061 8.6625815 5.6405787) with tilt (-1.0452452e-08 0.0071909931 2.4275877e-09) triclinic box = (0.047460193 0.034443446 0.022539739) to (15.039061 8.6625815 5.6405787) with tilt (-1.0452452e-08 0.0071909931 2.4281931e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274168 estimated absolute RMS force accuracy = 1.6495383e-05 estimated relative force accuracy = 1.145541e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.021540094 -13.516459 -10367.06 -9597.8479 -11928.156 0.00031665446 -721.96574 -0.00026264604 -13.516459 -10367.06 -9597.8479 -11928.156 0.00031665446 -721.96574 -0.00026264604 Loop time of 8.22e-07 on 1 procs for 0 steps with 72 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 | | 8.22e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159152 ave 159152 max 159152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159152 Ave neighs/atom = 2210.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047472025933680689347 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047472025933680689347 15.042810585952443247 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047472025933680689347 15.042810585952443247 y final 0.034452033306439637517 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047472025933680689347 15.042810585952443247 y final 0.034452033306439637517 8.6647412252806610411 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047472025933680689347 15.042810585952443247 y final 0.034452033306439637517 8.6647412252806610411 z final 0.022545358714214432105 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047472025933680689347 15.042810585952443247 y final 0.034452033306439637517 8.6647412252806610411 z final 0.022545358714214432105 5.6419849873391436645 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047472025933680689347 15.042810585952443247 y final 0.034452033306439637517 8.6647412252806610411 z final 0.022545358714214432105 5.6419849873391436645 xy final -1.0455057775971937007e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047472025933680689347 15.042810585952443247 y final 0.034452033306439637517 8.6647412252806610411 z final 0.022545358714214432105 5.6419849873391436645 xy final -1.0455057775971937007e-08 xz final 0.0071927859676142024553 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047472025933680689347 15.042810585952443247 y final 0.034452033306439637517 8.6647412252806610411 z final 0.022545358714214432105 5.6419849873391436645 xy final -1.0455057775971937007e-08 xz final 0.0071927859676142024553 yz final 2.4287984403310548528e-09 remap Changing box ... triclinic box = (0.047472026 0.034443446 0.022539739) to (15.042811 8.6625815 5.6405787) with tilt (-1.0452452e-08 0.0071909931 2.4281931e-09) triclinic box = (0.047472026 0.034452033 0.022539739) to (15.042811 8.6647412 5.6405787) with tilt (-1.0452452e-08 0.0071909931 2.4281931e-09) triclinic box = (0.047472026 0.034452033 0.022545359) to (15.042811 8.6647412 5.641985) with tilt (-1.0452452e-08 0.0071909931 2.4281931e-09) triclinic box = (0.047472026 0.034452033 0.022545359) to (15.042811 8.6647412 5.641985) with tilt (-1.0455058e-08 0.0071909931 2.4281931e-09) triclinic box = (0.047472026 0.034452033 0.022545359) to (15.042811 8.6647412 5.641985) with tilt (-1.0455058e-08 0.007192786 2.4281931e-09) triclinic box = (0.047472026 0.034452033 0.022545359) to (15.042811 8.6647412 5.641985) with tilt (-1.0455058e-08 0.007192786 2.4287984e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273912 estimated absolute RMS force accuracy = 1.649413e-05 estimated relative force accuracy = 1.1454539e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.023472622 -13.516407 -11268.39 -10547.892 -12930.55 0.0094992047 -722.27939 -0.0044561858 -13.516407 -11268.39 -10547.892 -12930.55 0.0094992047 -722.27939 -0.0044561858 Loop time of 6.41e-07 on 1 procs for 0 steps with 72 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159112 ave 159112 max 159112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159112 Ave neighs/atom = 2209.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047483858442637243147 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047483858442637243147 15.046560040236080624 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047483858442637243147 15.046560040236080624 y final 0.034460620553026490021 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047483858442637243147 15.046560040236080624 y final 0.034460620553026490021 8.6669009314684188894 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047483858442637243147 15.046560040236080624 y final 0.034460620553026490021 8.6669009314684188894 z final 0.022550978195449281061 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047483858442637243147 15.046560040236080624 y final 0.034460620553026490021 8.6669009314684188894 z final 0.022550978195449281061 5.6433912647537356477 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047483858442637243147 15.046560040236080624 y final 0.034460620553026490021 8.6669009314684188894 z final 0.022550978195449281061 5.6433912647537356477 xy final -1.0457663722576118442e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047483858442637243147 15.046560040236080624 y final 0.034460620553026490021 8.6669009314684188894 z final 0.022550978195449281061 5.6433912647537356477 xy final -1.0457663722576118442e-08 xz final 0.0071945787856519931996 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047483858442637243147 15.046560040236080624 y final 0.034460620553026490021 8.6669009314684188894 z final 0.022550978195449281061 5.6433912647537356477 xy final -1.0457663722576118442e-08 xz final 0.0071945787856519931996 yz final 2.4294038237907590199e-09 remap Changing box ... triclinic box = (0.047483858 0.034452033 0.022545359) to (15.04656 8.6647412 5.641985) with tilt (-1.0455058e-08 0.007192786 2.4287984e-09) triclinic box = (0.047483858 0.034460621 0.022545359) to (15.04656 8.6669009 5.641985) with tilt (-1.0455058e-08 0.007192786 2.4287984e-09) triclinic box = (0.047483858 0.034460621 0.022550978) to (15.04656 8.6669009 5.6433913) with tilt (-1.0455058e-08 0.007192786 2.4287984e-09) triclinic box = (0.047483858 0.034460621 0.022550978) to (15.04656 8.6669009 5.6433913) with tilt (-1.0457664e-08 0.007192786 2.4287984e-09) triclinic box = (0.047483858 0.034460621 0.022550978) to (15.04656 8.6669009 5.6433913) with tilt (-1.0457664e-08 0.0071945788 2.4287984e-09) triclinic box = (0.047483858 0.034460621 0.022550978) to (15.04656 8.6669009 5.6433913) with tilt (-1.0457664e-08 0.0071945788 2.4294038e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273656 estimated absolute RMS force accuracy = 1.6492881e-05 estimated relative force accuracy = 1.1453672e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.025402987 -13.516348 -12165.897 -11496.013 -13928.416 0.0034220259 -722.28353 0.000863437 -13.516348 -12165.897 -11496.013 -13928.416 0.0034220259 -722.28353 0.000863437 Loop time of 7.61e-07 on 1 procs for 0 steps with 72 atoms 131.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159036 ave 159036 max 159036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159036 Ave neighs/atom = 2208.8333 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 0.047495690951593796947 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047495690951593796947 15.050309494519719777 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047495690951593796947 15.050309494519719777 y final 0.034469207799613342524 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047495690951593796947 15.050309494519719777 y final 0.034469207799613342524 8.6690606376561767377 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047495690951593796947 15.050309494519719777 y final 0.034469207799613342524 8.6690606376561767377 z final 0.022556597676684133486 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047495690951593796947 15.050309494519719777 y final 0.034469207799613342524 8.6690606376561767377 z final 0.022556597676684133486 5.6447975421683267427 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047495690951593796947 15.050309494519719777 y final 0.034469207799613342524 8.6690606376561767377 z final 0.022556597676684133486 5.6447975421683267427 xy final -1.0460269669180299876e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047495690951593796947 15.050309494519719777 y final 0.034469207799613342524 8.6690606376561767377 z final 0.022556597676684133486 5.6447975421683267427 xy final -1.0460269669180299876e-08 xz final 0.007196371603689783944 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047495690951593796947 15.050309494519719777 y final 0.034469207799613342524 8.6690606376561767377 z final 0.022556597676684133486 5.6447975421683267427 xy final -1.0460269669180299876e-08 xz final 0.007196371603689783944 yz final 2.4300092072504627734e-09 remap Changing box ... triclinic box = (0.047495691 0.034460621 0.022550978) to (15.050309 8.6669009 5.6433913) with tilt (-1.0457664e-08 0.0071945788 2.4294038e-09) triclinic box = (0.047495691 0.034469208 0.022550978) to (15.050309 8.6690606 5.6433913) with tilt (-1.0457664e-08 0.0071945788 2.4294038e-09) triclinic box = (0.047495691 0.034469208 0.022556598) to (15.050309 8.6690606 5.6447975) with tilt (-1.0457664e-08 0.0071945788 2.4294038e-09) triclinic box = (0.047495691 0.034469208 0.022556598) to (15.050309 8.6690606 5.6447975) with tilt (-1.046027e-08 0.0071945788 2.4294038e-09) triclinic box = (0.047495691 0.034469208 0.022556598) to (15.050309 8.6690606 5.6447975) with tilt (-1.046027e-08 0.0071963716 2.4294038e-09) triclinic box = (0.047495691 0.034469208 0.022556598) to (15.050309 8.6690606 5.6447975) with tilt (-1.046027e-08 0.0071963716 2.4300092e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273401 estimated absolute RMS force accuracy = 1.6491636e-05 estimated relative force accuracy = 1.1452807e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.027324927 -13.516286 -13060.383 -12439.489 -14924.066 0.0023105438 -721.98367 -0.0020099807 -13.516286 -13060.383 -12439.489 -14924.066 0.0023105438 -721.98367 -0.0020099807 Loop time of 1.122e-06 on 1 procs for 0 steps with 72 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.122e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158884 ave 158884 max 158884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158884 Ave neighs/atom = 2206.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047507523460550336869 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047507523460550336869 15.054058948803355378 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047507523460550336869 15.054058948803355378 y final 0.034477795046200188089 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047507523460550336869 15.054058948803355378 y final 0.034477795046200188089 8.6712203438439328096 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047507523460550336869 15.054058948803355378 y final 0.034477795046200188089 8.6712203438439328096 z final 0.022562217157918978971 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047507523460550336869 15.054058948803355378 y final 0.034477795046200188089 8.6712203438439328096 z final 0.022562217157918978971 5.6462038195829169496 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047507523460550336869 15.054058948803355378 y final 0.034477795046200188089 8.6712203438439328096 z final 0.022562217157918978971 5.6462038195829169496 xy final -1.0462875615784479656e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047507523460550336869 15.054058948803355378 y final 0.034477795046200188089 8.6712203438439328096 z final 0.022562217157918978971 5.6462038195829169496 xy final -1.0462875615784479656e-08 xz final 0.007198164421727573821 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047507523460550336869 15.054058948803355378 y final 0.034477795046200188089 8.6712203438439328096 z final 0.022562217157918978971 5.6462038195829169496 xy final -1.0462875615784479656e-08 xz final 0.007198164421727573821 yz final 2.4306145907101661132e-09 remap Changing box ... triclinic box = (0.047507523 0.034469208 0.022556598) to (15.054059 8.6690606 5.6447975) with tilt (-1.046027e-08 0.0071963716 2.4300092e-09) triclinic box = (0.047507523 0.034477795 0.022556598) to (15.054059 8.6712203 5.6447975) with tilt (-1.046027e-08 0.0071963716 2.4300092e-09) triclinic box = (0.047507523 0.034477795 0.022562217) to (15.054059 8.6712203 5.6462038) with tilt (-1.046027e-08 0.0071963716 2.4300092e-09) triclinic box = (0.047507523 0.034477795 0.022562217) to (15.054059 8.6712203 5.6462038) with tilt (-1.0462876e-08 0.0071963716 2.4300092e-09) triclinic box = (0.047507523 0.034477795 0.022562217) to (15.054059 8.6712203 5.6462038) with tilt (-1.0462876e-08 0.0071981644 2.4300092e-09) triclinic box = (0.047507523 0.034477795 0.022562217) to (15.054059 8.6712203 5.6462038) with tilt (-1.0462876e-08 0.0071981644 2.4306146e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273145 estimated absolute RMS force accuracy = 1.6490395e-05 estimated relative force accuracy = 1.1451946e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.029251513 -13.516223 -13952.995 -13380.09 -15917.279 -0.0010703773 -721.07238 0.00079823218 -13.516223 -13952.995 -13380.09 -15917.279 -0.0010703773 -721.07238 0.00079823218 Loop time of 5.81e-07 on 1 procs for 0 steps with 72 atoms 172.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158820 ave 158820 max 158820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158820 Ave neighs/atom = 2205.8333 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 0.047519355969506890669 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047519355969506890669 15.057808403086992755 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047519355969506890669 15.057808403086992755 y final 0.034486382292787040593 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047519355969506890669 15.057808403086992755 y final 0.034486382292787040593 8.6733800500316888815 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047519355969506890669 15.057808403086992755 y final 0.034486382292787040593 8.6733800500316888815 z final 0.022567836639153831396 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047519355969506890669 15.057808403086992755 y final 0.034486382292787040593 8.6733800500316888815 z final 0.022567836639153831396 5.6476100969975089328 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047519355969506890669 15.057808403086992755 y final 0.034486382292787040593 8.6733800500316888815 z final 0.022567836639153831396 5.6476100969975089328 xy final -1.0465481562388659436e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047519355969506890669 15.057808403086992755 y final 0.034486382292787040593 8.6733800500316888815 z final 0.022567836639153831396 5.6476100969975089328 xy final -1.0465481562388659436e-08 xz final 0.0071999572397653645653 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047519355969506890669 15.057808403086992755 y final 0.034486382292787040593 8.6733800500316888815 z final 0.022567836639153831396 5.6476100969975089328 xy final -1.0465481562388659436e-08 xz final 0.0071999572397653645653 yz final 2.4312199741698698667e-09 remap Changing box ... triclinic box = (0.047519356 0.034477795 0.022562217) to (15.057808 8.6712203 5.6462038) with tilt (-1.0462876e-08 0.0071981644 2.4306146e-09) triclinic box = (0.047519356 0.034486382 0.022562217) to (15.057808 8.6733801 5.6462038) with tilt (-1.0462876e-08 0.0071981644 2.4306146e-09) triclinic box = (0.047519356 0.034486382 0.022567837) to (15.057808 8.6733801 5.6476101) with tilt (-1.0462876e-08 0.0071981644 2.4306146e-09) triclinic box = (0.047519356 0.034486382 0.022567837) to (15.057808 8.6733801 5.6476101) with tilt (-1.0465482e-08 0.0071981644 2.4306146e-09) triclinic box = (0.047519356 0.034486382 0.022567837) to (15.057808 8.6733801 5.6476101) with tilt (-1.0465482e-08 0.0071999572 2.4306146e-09) triclinic box = (0.047519356 0.034486382 0.022567837) to (15.057808 8.6733801 5.6476101) with tilt (-1.0465482e-08 0.0071999572 2.43122e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1827289 estimated absolute RMS force accuracy = 1.6489159e-05 estimated relative force accuracy = 1.1451087e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.03116918 -13.51615 -14844.034 -14318.919 -16906.519 -0.0084458002 -721.4403 -0.0026305478 -13.51615 -14844.034 -14318.919 -16906.519 -0.0084458002 -721.4403 -0.0026305478 Loop time of 7.01e-07 on 1 procs for 0 steps with 72 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158764 ave 158764 max 158764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158764 Ave neighs/atom = 2205.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047531188478463451408 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047531188478463451408 15.061557857370631908 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047531188478463451408 15.061557857370631908 y final 0.034494969539373893097 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047531188478463451408 15.061557857370631908 y final 0.034494969539373893097 8.6755397562194467298 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047531188478463451408 15.061557857370631908 y final 0.034494969539373893097 8.6755397562194467298 z final 0.022573456120388680352 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047531188478463451408 15.061557857370631908 y final 0.034494969539373893097 8.6755397562194467298 z final 0.022573456120388680352 5.6490163744121000278 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047531188478463451408 15.061557857370631908 y final 0.034494969539373893097 8.6755397562194467298 z final 0.022573456120388680352 5.6490163744121000278 xy final -1.046808750899284087e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047531188478463451408 15.061557857370631908 y final 0.034494969539373893097 8.6755397562194467298 z final 0.022573456120388680352 5.6490163744121000278 xy final -1.046808750899284087e-08 xz final 0.0072017500578031553096 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047531188478463451408 15.061557857370631908 y final 0.034494969539373893097 8.6755397562194467298 z final 0.022573456120388680352 5.6490163744121000278 xy final -1.046808750899284087e-08 xz final 0.0072017500578031553096 yz final 2.4318253576295736202e-09 remap Changing box ... triclinic box = (0.047531188 0.034486382 0.022567837) to (15.061558 8.6733801 5.6476101) with tilt (-1.0465482e-08 0.0071999572 2.43122e-09) triclinic box = (0.047531188 0.03449497 0.022567837) to (15.061558 8.6755398 5.6476101) with tilt (-1.0465482e-08 0.0071999572 2.43122e-09) triclinic box = (0.047531188 0.03449497 0.022573456) to (15.061558 8.6755398 5.6490164) with tilt (-1.0465482e-08 0.0071999572 2.43122e-09) triclinic box = (0.047531188 0.03449497 0.022573456) to (15.061558 8.6755398 5.6490164) with tilt (-1.0468088e-08 0.0071999572 2.43122e-09) triclinic box = (0.047531188 0.03449497 0.022573456) to (15.061558 8.6755398 5.6490164) with tilt (-1.0468088e-08 0.0072017501 2.43122e-09) triclinic box = (0.047531188 0.03449497 0.022573456) to (15.061558 8.6755398 5.6490164) with tilt (-1.0468088e-08 0.0072017501 2.4318254e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272634 estimated absolute RMS force accuracy = 1.6487926e-05 estimated relative force accuracy = 1.1450231e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.033079494 -13.516073 -15729.527 -15254.015 -17892.53 -0.010172298 -721.70511 -0.0014736797 -13.516073 -15729.527 -15254.015 -17892.53 -0.010172298 -721.70511 -0.0014736797 Loop time of 1.011e-06 on 1 procs for 0 steps with 72 atoms 197.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.011e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158660 ave 158660 max 158660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158660 Ave neighs/atom = 2203.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04754302098741999133 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04754302098741999133 15.065307311654267508 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04754302098741999133 15.065307311654267508 y final 0.034503556785960738662 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04754302098741999133 15.065307311654267508 y final 0.034503556785960738662 8.6776994624072028017 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04754302098741999133 15.065307311654267508 y final 0.034503556785960738662 8.6776994624072028017 z final 0.022579075601623525837 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04754302098741999133 15.065307311654267508 y final 0.034503556785960738662 8.6776994624072028017 z final 0.022579075601623525837 5.6504226518266902346 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04754302098741999133 15.065307311654267508 y final 0.034503556785960738662 8.6776994624072028017 z final 0.022579075601623525837 5.6504226518266902346 xy final -1.047069345559702065e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04754302098741999133 15.065307311654267508 y final 0.034503556785960738662 8.6776994624072028017 z final 0.022579075601623525837 5.6504226518266902346 xy final -1.047069345559702065e-08 xz final 0.0072035428758409443192 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04754302098741999133 15.065307311654267508 y final 0.034503556785960738662 8.6776994624072028017 z final 0.022579075601623525837 5.6504226518266902346 xy final -1.047069345559702065e-08 xz final 0.0072035428758409443192 yz final 2.4324307410892769601e-09 remap Changing box ... triclinic box = (0.047543021 0.03449497 0.022573456) to (15.065307 8.6755398 5.6490164) with tilt (-1.0468088e-08 0.0072017501 2.4318254e-09) triclinic box = (0.047543021 0.034503557 0.022573456) to (15.065307 8.6776995 5.6490164) with tilt (-1.0468088e-08 0.0072017501 2.4318254e-09) triclinic box = (0.047543021 0.034503557 0.022579076) to (15.065307 8.6776995 5.6504227) with tilt (-1.0468088e-08 0.0072017501 2.4318254e-09) triclinic box = (0.047543021 0.034503557 0.022579076) to (15.065307 8.6776995 5.6504227) with tilt (-1.0470693e-08 0.0072017501 2.4318254e-09) triclinic box = (0.047543021 0.034503557 0.022579076) to (15.065307 8.6776995 5.6504227) with tilt (-1.0470693e-08 0.0072035429 2.4318254e-09) triclinic box = (0.047543021 0.034503557 0.022579076) to (15.065307 8.6776995 5.6504227) with tilt (-1.0470693e-08 0.0072035429 2.4324307e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272379 estimated absolute RMS force accuracy = 1.6486699e-05 estimated relative force accuracy = 1.1449378e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.034982437 -13.515998 -16614.804 -16187.912 -18876.755 0.0029995996 -721.56507 -0.014051577 -13.515998 -16614.804 -16187.912 -18876.755 0.0029995996 -721.56507 -0.014051577 Loop time of 1.033e-06 on 1 procs for 0 steps with 72 atoms 193.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.033e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158484 ave 158484 max 158484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158484 Ave neighs/atom = 2201.1667 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 0.04755485349637654513 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04755485349637654513 15.069056765937904885 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04755485349637654513 15.069056765937904885 y final 0.034512144032547591166 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04755485349637654513 15.069056765937904885 y final 0.034512144032547591166 8.67985916859496065 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04755485349637654513 15.069056765937904885 y final 0.034512144032547591166 8.67985916859496065 z final 0.022584695082858378262 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04755485349637654513 15.069056765937904885 y final 0.034512144032547591166 8.67985916859496065 z final 0.022584695082858378262 5.6518289292412813296 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04755485349637654513 15.069056765937904885 y final 0.034512144032547591166 8.67985916859496065 z final 0.022584695082858378262 5.6518289292412813296 xy final -1.0473299402201202084e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04755485349637654513 15.069056765937904885 y final 0.034512144032547591166 8.67985916859496065 z final 0.022584695082858378262 5.6518289292412813296 xy final -1.0473299402201202084e-08 xz final 0.0072053356938787350636 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04755485349637654513 15.069056765937904885 y final 0.034512144032547591166 8.67985916859496065 z final 0.022584695082858378262 5.6518289292412813296 xy final -1.0473299402201202084e-08 xz final 0.0072053356938787350636 yz final 2.4330361245489811271e-09 remap Changing box ... triclinic box = (0.047554853 0.034503557 0.022579076) to (15.069057 8.6776995 5.6504227) with tilt (-1.0470693e-08 0.0072035429 2.4324307e-09) triclinic box = (0.047554853 0.034512144 0.022579076) to (15.069057 8.6798592 5.6504227) with tilt (-1.0470693e-08 0.0072035429 2.4324307e-09) triclinic box = (0.047554853 0.034512144 0.022584695) to (15.069057 8.6798592 5.6518289) with tilt (-1.0470693e-08 0.0072035429 2.4324307e-09) triclinic box = (0.047554853 0.034512144 0.022584695) to (15.069057 8.6798592 5.6518289) with tilt (-1.0473299e-08 0.0072035429 2.4324307e-09) triclinic box = (0.047554853 0.034512144 0.022584695) to (15.069057 8.6798592 5.6518289) with tilt (-1.0473299e-08 0.0072053357 2.4324307e-09) triclinic box = (0.047554853 0.034512144 0.022584695) to (15.069057 8.6798592 5.6518289) with tilt (-1.0473299e-08 0.0072053357 2.4330361e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272123 estimated absolute RMS force accuracy = 1.6485475e-05 estimated relative force accuracy = 1.1448529e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.036894775 -13.515914 -17497.409 -17117.332 -19856.778 -0.0027616222 -721.73848 0.0037594772 -13.515914 -17497.409 -17117.332 -19856.778 -0.0027616222 -721.73848 0.0037594772 Loop time of 8.32e-07 on 1 procs for 0 steps with 72 atoms 120.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158388 ave 158388 max 158388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158388 Ave neighs/atom = 2199.8333 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 0.047566686005333091991 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047566686005333091991 15.072806220221540485 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047566686005333091991 15.072806220221540485 y final 0.034520731279134429792 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047566686005333091991 15.072806220221540485 y final 0.034520731279134429792 8.6820188747827167219 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047566686005333091991 15.072806220221540485 y final 0.034520731279134429792 8.6820188747827167219 z final 0.022590314564093223748 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047566686005333091991 15.072806220221540485 y final 0.034520731279134429792 8.6820188747827167219 z final 0.022590314564093223748 5.6532352066558715364 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047566686005333091991 15.072806220221540485 y final 0.034520731279134429792 8.6820188747827167219 z final 0.022590314564093223748 5.6532352066558715364 xy final -1.0475905348805380209e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047566686005333091991 15.072806220221540485 y final 0.034520731279134429792 8.6820188747827167219 z final 0.022590314564093223748 5.6532352066558715364 xy final -1.0475905348805380209e-08 xz final 0.0072071285119165240732 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047566686005333091991 15.072806220221540485 y final 0.034520731279134429792 8.6820188747827167219 z final 0.022590314564093223748 5.6532352066558715364 xy final -1.0475905348805380209e-08 xz final 0.0072071285119165240732 yz final 2.433641508008684467e-09 remap Changing box ... triclinic box = (0.047566686 0.034512144 0.022584695) to (15.072806 8.6798592 5.6518289) with tilt (-1.0473299e-08 0.0072053357 2.4330361e-09) triclinic box = (0.047566686 0.034520731 0.022584695) to (15.072806 8.6820189 5.6518289) with tilt (-1.0473299e-08 0.0072053357 2.4330361e-09) triclinic box = (0.047566686 0.034520731 0.022590315) to (15.072806 8.6820189 5.6532352) with tilt (-1.0473299e-08 0.0072053357 2.4330361e-09) triclinic box = (0.047566686 0.034520731 0.022590315) to (15.072806 8.6820189 5.6532352) with tilt (-1.0475905e-08 0.0072053357 2.4330361e-09) triclinic box = (0.047566686 0.034520731 0.022590315) to (15.072806 8.6820189 5.6532352) with tilt (-1.0475905e-08 0.0072071285 2.4330361e-09) triclinic box = (0.047566686 0.034520731 0.022590315) to (15.072806 8.6820189 5.6532352) with tilt (-1.0475905e-08 0.0072071285 2.4336415e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18271868 estimated absolute RMS force accuracy = 1.6484256e-05 estimated relative force accuracy = 1.1447682e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.038787512 -13.515825 -18374.953 -18044.147 -20833.465 0.0011975191 -721.99674 0.0021268914 -13.515825 -18374.953 -18044.147 -20833.465 0.0011975191 -721.99674 0.0021268914 Loop time of 6.41e-07 on 1 procs for 0 steps with 72 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158340 ave 158340 max 158340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158340 Ave neighs/atom = 2199.1667 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 print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 26.460120013722150389 found at scale 1 at step number 0 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0.047330035826202085381 $(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 0.047330035826202085381 14.997817134548798279 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 0.047330035826202085381 14.997817134548798279 y final 0.034348986347397449104 $(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 0.047330035826202085381 14.997817134548798279 y final 0.034348986347397449104 8.6388247510275792962 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 0.047330035826202085381 14.997817134548798279 y final 0.034348986347397449104 8.6388247510275792962 z final 0.022477924939396244641 $(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 0.047330035826202085381 14.997817134548798279 y final 0.034348986347397449104 8.6388247510275792962 z final 0.022477924939396244641 5.6251096583640523008 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 0.047330035826202085381 14.997817134548798279 y final 0.034348986347397449104 8.6388247510275792962 z final 0.022477924939396244641 5.6251096583640523008 xy final -1.0423786416721773032e-08 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0.047330035826202085381 14.997817134548798279 y final 0.034348986347397449104 8.6388247510275792962 z final 0.022477924939396244641 5.6251096583640523008 xy final -1.0423786416721773032e-08 xz final 0.0071712721511607213296 yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0.047330035826202085381 14.997817134548798279 y final 0.034348986347397449104 8.6388247510275792962 z final 0.022477924939396244641 5.6251096583640523008 xy final -1.0423786416721773032e-08 xz final 0.0071712721511607213296 yz final 2.4215338388146114655e-09 remap Changing box ... triclinic box = (0.047330036 0.034520731 0.022590315) to (14.997817 8.6820189 5.6532352) with tilt (-1.0475905e-08 0.0072071285 2.4336415e-09) triclinic box = (0.047330036 0.034348986 0.022590315) to (14.997817 8.6388248 5.6532352) with tilt (-1.0475905e-08 0.0072071285 2.4336415e-09) triclinic box = (0.047330036 0.034348986 0.022477925) to (14.997817 8.6388248 5.6251097) with tilt (-1.0475905e-08 0.0072071285 2.4336415e-09) triclinic box = (0.047330036 0.034348986 0.022477925) to (14.997817 8.6388248 5.6251097) with tilt (-1.0423786e-08 0.0072071285 2.4336415e-09) triclinic box = (0.047330036 0.034348986 0.022477925) to (14.997817 8.6388248 5.6251097) with tilt (-1.0423786e-08 0.0071712722 2.4336415e-09) triclinic box = (0.047330036 0.034348986 0.022477925) to (14.997817 8.6388248 5.6251097) with tilt (-1.0423786e-08 0.0071712722 2.4215338e-09) # 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) = 0.18276985 estimated absolute RMS force accuracy = 1.6509434e-05 estimated relative force accuracy = 1.1465168e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 13.84 | 13.84 | 13.84 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0 -13.516737 -269.34176 1046.7657 -698.04355 -0.016647375 -723.73927 0.003254701 -13.516737 -269.34176 1046.7657 -698.04355 -0.016647375 -723.73927 0.003254701 261 0 -13.516737 -269.34176 1046.7657 -698.04355 -0.016647375 -723.73927 0.0032547013 -13.516737 -269.34176 1046.7657 -698.04355 -0.016647375 -723.73927 0.0032547013 Loop time of 0.0583868 on 1 procs for 1 steps with 72 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5167365484994 -13.5167365484994 -13.5167365484994 Force two-norm initial, final = 1.0439307 1.0439307 Force max component initial, final = 0.86877488 0.86877488 Final line search alpha, max atom move = 4.4962741e-07 3.90625e-07 Iterations, force evaluations = 1 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054478 | 0.054478 | 0.054478 | 0.0 | 93.30 Bond | 1.047e-05 | 1.047e-05 | 1.047e-05 | 0.0 | 0.02 Kspace | 0.00039157 | 0.00039157 | 0.00039157 | 0.0 | 0.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013922 | 0.0013922 | 0.0013922 | 0.0 | 2.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.828e-06 | 8.828e-06 | 8.828e-06 | 0.0 | 0.02 Other | | 0.002106 | | | 3.61 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159896 ave 159896 max 159896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159896 Ave neighs/atom = 2220.7778 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) = 0.18276985 estimated absolute RMS force accuracy = 1.6509434e-05 estimated relative force accuracy = 1.1465168e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 261 0.0020489906 -13.516737 -269.34688 1046.7573 -698.09004 -0.016646911 -723.73989 0.0032552114 -13.516737 -269.34688 1046.7573 -698.09004 -0.016646911 -723.73989 0.0032552114 262 0.0020482905 -13.516736 -269.35799 1046.8639 -698.04079 -0.0061597856 -723.74309 0.0024192465 -13.516736 -269.35799 1046.8639 -698.04079 -0.0061597856 -723.74309 0.0024192465 Loop time of 0.0168317 on 1 procs for 1 steps with 72 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.5167365484994 -13.5167365484994 -13.5167362576422 Force two-norm initial, final = 0.0098592734 0.0098759014 Force max component initial, final = 0.0020489906 0.0020482905 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016218 | 0.016218 | 0.016218 | 0.0 | 96.35 Bond | 3.516e-06 | 3.516e-06 | 3.516e-06 | 0.0 | 0.02 Kspace | 0.00010212 | 0.00010212 | 0.00010212 | 0.0 | 0.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043612 | 0.00043612 | 0.00043612 | 0.0 | 2.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.209e-05 | | | 0.43 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159896 ave 159896 max 159896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159896 Ave neighs/atom = 2220.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 6 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string 0.047330035826202085381 variable xhi_orig string $(xhi) variable xhi_orig string 14.997817134548798279 variable ylo_orig string $(ylo) variable ylo_orig string 0.034348986347397449104 variable yhi_orig string $(yhi) variable yhi_orig string 8.6388247510275792962 variable zlo_orig string $(zlo) variable zlo_orig string 0.022477924939396244641 variable zhi_orig string $(zhi) variable zhi_orig string 5.6251096583640523008 variable xy_orig string $(xy) variable xy_orig string -1.0423786416721773032e-08 variable xz_orig string $(xz) variable xz_orig string 0.0071712721511607213296 variable yz_orig string $(yz) variable yz_orig string 2.4215338388146114655e-09 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 0.047093385647071071831 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047093385647071071831 14.922828048876054297 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047093385647071071831 14.922828048876054297 y final 0.034177241415660461477 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047093385647071071831 14.922828048876054297 y final 0.034177241415660461477 8.5956306272724418704 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047093385647071071831 14.922828048876054297 y final 0.034177241415660461477 8.5956306272724418704 z final 0.022365535314699262065 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047093385647071071831 14.922828048876054297 y final 0.034177241415660461477 8.5956306272724418704 z final 0.022365535314699262065 5.5969841100722321769 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047093385647071071831 14.922828048876054297 y final 0.034177241415660461477 8.5956306272724418704 z final 0.022365535314699262065 5.5969841100722321769 xy final -1.03716674846381642e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047093385647071071831 14.922828048876054297 y final 0.034177241415660461477 8.5956306272724418704 z final 0.022365535314699262065 5.5969841100722321769 xy final -1.03716674846381642e-08 xz final 0.0071354157904049177186 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047093385647071071831 14.922828048876054297 y final 0.034177241415660461477 8.5956306272724418704 z final 0.022365535314699262065 5.5969841100722321769 xy final -1.03716674846381642e-08 xz final 0.0071354157904049177186 yz final 2.409426169620538464e-09 remap Changing box ... triclinic box = (0.047093386 0.034348986 0.022477925) to (14.922828 8.6388248 5.6251097) with tilt (-1.0423786e-08 0.0071712722 2.4215338e-09) triclinic box = (0.047093386 0.034177241 0.022477925) to (14.922828 8.5956306 5.6251097) with tilt (-1.0423786e-08 0.0071712722 2.4215338e-09) triclinic box = (0.047093386 0.034177241 0.022365535) to (14.922828 8.5956306 5.5969841) with tilt (-1.0423786e-08 0.0071712722 2.4215338e-09) triclinic box = (0.047093386 0.034177241 0.022365535) to (14.922828 8.5956306 5.5969841) with tilt (-1.0371667e-08 0.0071712722 2.4215338e-09) triclinic box = (0.047093386 0.034177241 0.022365535) to (14.922828 8.5956306 5.5969841) with tilt (-1.0371667e-08 0.0071354158 2.4215338e-09) triclinic box = (0.047093386 0.034177241 0.022365535) to (14.922828 8.5956306 5.5969841) with tilt (-1.0371667e-08 0.0071354158 2.4094262e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18282127 estimated absolute RMS force accuracy = 1.6536124e-05 estimated relative force accuracy = 1.1483702e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.040835168 -13.515801 18987.674 21342.917 20711.537 -0.00258724 -726.55247 0.0051287647 -13.515801 18987.674 21342.917 20711.537 -0.00258724 -726.55247 0.0051287647 Loop time of 8.41e-07 on 1 procs for 0 steps with 72 atoms 118.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.41e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162172 ave 162172 max 162172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162172 Ave neighs/atom = 2252.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 20347.375748958456825 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 0.047105218156027625631 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047105218156027625631 14.926577503159691673 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047105218156027625631 14.926577503159691673 y final 0.034185828662247307042 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047105218156027625631 14.926577503159691673 y final 0.034185828662247307042 8.5977903334601979424 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047105218156027625631 14.926577503159691673 y final 0.034185828662247307042 8.5977903334601979424 z final 0.02237115479593411102 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047105218156027625631 14.926577503159691673 y final 0.034185828662247307042 8.5977903334601979424 z final 0.02237115479593411102 5.598390387486823272 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047105218156027625631 14.926577503159691673 y final 0.034185828662247307042 8.5977903334601979424 z final 0.02237115479593411102 5.598390387486823272 xy final -1.0374273431242343979e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047105218156027625631 14.926577503159691673 y final 0.034185828662247307042 8.5977903334601979424 z final 0.02237115479593411102 5.598390387486823272 xy final -1.0374273431242343979e-08 xz final 0.0071372086084427075955 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047105218156027625631 14.926577503159691673 y final 0.034185828662247307042 8.5977903334601979424 z final 0.02237115479593411102 5.598390387486823272 xy final -1.0374273431242343979e-08 xz final 0.0071372086084427075955 yz final 2.4100315530802418039e-09 remap Changing box ... triclinic box = (0.047105218 0.034177241 0.022365535) to (14.926578 8.5956306 5.5969841) with tilt (-1.0371667e-08 0.0071354158 2.4094262e-09) triclinic box = (0.047105218 0.034185829 0.022365535) to (14.926578 8.5977903 5.5969841) with tilt (-1.0371667e-08 0.0071354158 2.4094262e-09) triclinic box = (0.047105218 0.034185829 0.022371155) to (14.926578 8.5977903 5.5983904) with tilt (-1.0371667e-08 0.0071354158 2.4094262e-09) triclinic box = (0.047105218 0.034185829 0.022371155) to (14.926578 8.5977903 5.5983904) with tilt (-1.0374273e-08 0.0071354158 2.4094262e-09) triclinic box = (0.047105218 0.034185829 0.022371155) to (14.926578 8.5977903 5.5983904) with tilt (-1.0374273e-08 0.0071372086 2.4094262e-09) triclinic box = (0.047105218 0.034185829 0.022371155) to (14.926578 8.5977903 5.5983904) with tilt (-1.0374273e-08 0.0071372086 2.4100316e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281869 estimated absolute RMS force accuracy = 1.6534757e-05 estimated relative force accuracy = 1.1482753e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.038757523 -13.515888 17998.101 20298.448 19610.326 -0.0018963681 -726.73736 0.0055575431 -13.515888 17998.101 20298.448 19610.326 -0.0018963681 -726.73736 0.0055575431 Loop time of 8.81e-07 on 1 procs for 0 steps with 72 atoms 227.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.81e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161952 ave 161952 max 161952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161952 Ave neighs/atom = 2249.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 19302.291721056280949 variable argminscale string $(v_currscale) variable argminscale string 0.99524999999999996803 variable argminstep string $(v_stepnum) variable argminstep string -19 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047117050664984179431 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047117050664984179431 14.93032695744332905 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047117050664984179431 14.93032695744332905 y final 0.034194415908834159545 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047117050664984179431 14.93032695744332905 y final 0.034194415908834159545 8.5999500396479557907 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047117050664984179431 14.93032695744332905 y final 0.034194415908834159545 8.5999500396479557907 z final 0.022376774277168963445 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047117050664984179431 14.93032695744332905 y final 0.034194415908834159545 8.5999500396479557907 z final 0.022376774277168963445 5.599796664901414367 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047117050664984179431 14.93032695744332905 y final 0.034194415908834159545 8.5999500396479557907 z final 0.022376774277168963445 5.599796664901414367 xy final -1.0376879377846525414e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047117050664984179431 14.93032695744332905 y final 0.034194415908834159545 8.5999500396479557907 z final 0.022376774277168963445 5.599796664901414367 xy final -1.0376879377846525414e-08 xz final 0.0071390014264804983399 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047117050664984179431 14.93032695744332905 y final 0.034194415908834159545 8.5999500396479557907 z final 0.022376774277168963445 5.599796664901414367 xy final -1.0376879377846525414e-08 xz final 0.0071390014264804983399 yz final 2.410636936539945971e-09 remap Changing box ... triclinic box = (0.047117051 0.034185829 0.022371155) to (14.930327 8.5977903 5.5983904) with tilt (-1.0374273e-08 0.0071372086 2.4100316e-09) triclinic box = (0.047117051 0.034194416 0.022371155) to (14.930327 8.59995 5.5983904) with tilt (-1.0374273e-08 0.0071372086 2.4100316e-09) triclinic box = (0.047117051 0.034194416 0.022376774) to (14.930327 8.59995 5.5997967) with tilt (-1.0374273e-08 0.0071372086 2.4100316e-09) triclinic box = (0.047117051 0.034194416 0.022376774) to (14.930327 8.59995 5.5997967) with tilt (-1.0376879e-08 0.0071372086 2.4100316e-09) triclinic box = (0.047117051 0.034194416 0.022376774) to (14.930327 8.59995 5.5997967) with tilt (-1.0376879e-08 0.0071390014 2.4100316e-09) triclinic box = (0.047117051 0.034194416 0.022376774) to (14.930327 8.59995 5.5997967) with tilt (-1.0376879e-08 0.0071390014 2.4106369e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281612 estimated absolute RMS force accuracy = 1.6533393e-05 estimated relative force accuracy = 1.1481806e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.036673576 -13.515978 17009.323 19257.403 18512.31 -0.003101807 -726.66278 0.0041442529 -13.515978 17009.323 19257.403 18512.31 -0.003101807 -726.66278 0.0041442529 Loop time of 1.173e-06 on 1 procs for 0 steps with 72 atoms 170.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.173e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161836 ave 161836 max 161836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161836 Ave neighs/atom = 2247.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 18259.67827394755659 variable argminscale string $(v_currscale) variable argminscale string 0.99550000000000005151 variable argminstep string $(v_stepnum) variable argminstep string -18 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047128883173940726292 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047128883173940726292 14.934076411726966427 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047128883173940726292 14.934076411726966427 y final 0.034203003155421012049 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047128883173940726292 14.934076411726966427 y final 0.034203003155421012049 8.6021097458357118626 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047128883173940726292 14.934076411726966427 y final 0.034203003155421012049 8.6021097458357118626 z final 0.0223823937584038124 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047128883173940726292 14.934076411726966427 y final 0.034203003155421012049 8.6021097458357118626 z final 0.0223823937584038124 5.601202942316005462 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047128883173940726292 14.934076411726966427 y final 0.034203003155421012049 8.6021097458357118626 z final 0.0223823937584038124 5.601202942316005462 xy final -1.0379485324450705193e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047128883173940726292 14.934076411726966427 y final 0.034203003155421012049 8.6021097458357118626 z final 0.0223823937584038124 5.601202942316005462 xy final -1.0379485324450705193e-08 xz final 0.0071407942445182882168 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047128883173940726292 14.934076411726966427 y final 0.034203003155421012049 8.6021097458357118626 z final 0.0223823937584038124 5.601202942316005462 xy final -1.0379485324450705193e-08 xz final 0.0071407942445182882168 yz final 2.4112423199996493109e-09 remap Changing box ... triclinic box = (0.047128883 0.034194416 0.022376774) to (14.934076 8.59995 5.5997967) with tilt (-1.0376879e-08 0.0071390014 2.4106369e-09) triclinic box = (0.047128883 0.034203003 0.022376774) to (14.934076 8.6021097 5.5997967) with tilt (-1.0376879e-08 0.0071390014 2.4106369e-09) triclinic box = (0.047128883 0.034203003 0.022382394) to (14.934076 8.6021097 5.6012029) with tilt (-1.0376879e-08 0.0071390014 2.4106369e-09) triclinic box = (0.047128883 0.034203003 0.022382394) to (14.934076 8.6021097 5.6012029) with tilt (-1.0379485e-08 0.0071390014 2.4106369e-09) triclinic box = (0.047128883 0.034203003 0.022382394) to (14.934076 8.6021097 5.6012029) with tilt (-1.0379485e-08 0.0071407942 2.4106369e-09) triclinic box = (0.047128883 0.034203003 0.022382394) to (14.934076 8.6021097 5.6012029) with tilt (-1.0379485e-08 0.0071407942 2.4112423e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281354 estimated absolute RMS force accuracy = 1.6532033e-05 estimated relative force accuracy = 1.1480862e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.034592933 -13.51606 16023.912 18218.959 17416.486 -0.0035680786 -726.30781 -0.002881912 -13.51606 16023.912 18218.959 17416.486 -0.0035680786 -726.30781 -0.002881912 Loop time of 6.61e-07 on 1 procs for 0 steps with 72 atoms 302.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161752 ave 161752 max 161752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161752 Ave neighs/atom = 2246.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 17219.785447673930321 variable argminscale string $(v_currscale) variable argminscale string 0.99575000000000002398 variable argminstep string $(v_stepnum) variable argminstep string -17 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047140715682897280092 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047140715682897280092 14.937825866010603804 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047140715682897280092 14.937825866010603804 y final 0.034211590402007857614 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047140715682897280092 14.937825866010603804 y final 0.034211590402007857614 8.6042694520234697109 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047140715682897280092 14.937825866010603804 y final 0.034211590402007857614 8.6042694520234697109 z final 0.022388013239638657886 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047140715682897280092 14.937825866010603804 y final 0.034211590402007857614 8.6042694520234697109 z final 0.022388013239638657886 5.6026092197305956688 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047140715682897280092 14.937825866010603804 y final 0.034211590402007857614 8.6042694520234697109 z final 0.022388013239638657886 5.6026092197305956688 xy final -1.0382091271054886628e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047140715682897280092 14.937825866010603804 y final 0.034211590402007857614 8.6042694520234697109 z final 0.022388013239638657886 5.6026092197305956688 xy final -1.0382091271054886628e-08 xz final 0.0071425870625560780938 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047140715682897280092 14.937825866010603804 y final 0.034211590402007857614 8.6042694520234697109 z final 0.022388013239638657886 5.6026092197305956688 xy final -1.0382091271054886628e-08 xz final 0.0071425870625560780938 yz final 2.4118477034593530643e-09 remap Changing box ... triclinic box = (0.047140716 0.034203003 0.022382394) to (14.937826 8.6021097 5.6012029) with tilt (-1.0379485e-08 0.0071407942 2.4112423e-09) triclinic box = (0.047140716 0.03421159 0.022382394) to (14.937826 8.6042695 5.6012029) with tilt (-1.0379485e-08 0.0071407942 2.4112423e-09) triclinic box = (0.047140716 0.03421159 0.022388013) to (14.937826 8.6042695 5.6026092) with tilt (-1.0379485e-08 0.0071407942 2.4112423e-09) triclinic box = (0.047140716 0.03421159 0.022388013) to (14.937826 8.6042695 5.6026092) with tilt (-1.0382091e-08 0.0071407942 2.4112423e-09) triclinic box = (0.047140716 0.03421159 0.022388013) to (14.937826 8.6042695 5.6026092) with tilt (-1.0382091e-08 0.0071425871 2.4112423e-09) triclinic box = (0.047140716 0.03421159 0.022388013) to (14.937826 8.6042695 5.6026092) with tilt (-1.0382091e-08 0.0071425871 2.4118477e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281097 estimated absolute RMS force accuracy = 1.6530676e-05 estimated relative force accuracy = 1.1479919e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.032526077 -13.516139 15042.404 17183.999 16325.536 -0.0038312209 -726.54477 -0.0010955929 -13.516139 15042.404 17183.999 16325.536 -0.0038312209 -726.54477 -0.0010955929 Loop time of 7.61e-07 on 1 procs for 0 steps with 72 atoms 262.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161636 ave 161636 max 161636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161636 Ave neighs/atom = 2244.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 16183.979576476707734 variable argminscale string $(v_currscale) variable argminscale string 0.99599999999999999645 variable argminstep string $(v_stepnum) variable argminstep string -16 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047152548191853826953 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047152548191853826953 14.941575320294239404 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047152548191853826953 14.941575320294239404 y final 0.034220177648594710118 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047152548191853826953 14.941575320294239404 y final 0.034220177648594710118 8.6064291582112257828 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047152548191853826953 14.941575320294239404 y final 0.034220177648594710118 8.6064291582112257828 z final 0.022393632720873506842 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047152548191853826953 14.941575320294239404 y final 0.034220177648594710118 8.6064291582112257828 z final 0.022393632720873506842 5.6040154971451867638 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047152548191853826953 14.941575320294239404 y final 0.034220177648594710118 8.6064291582112257828 z final 0.022393632720873506842 5.6040154971451867638 xy final -1.0384697217659066408e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047152548191853826953 14.941575320294239404 y final 0.034220177648594710118 8.6064291582112257828 z final 0.022393632720873506842 5.6040154971451867638 xy final -1.0384697217659066408e-08 xz final 0.0071443798805938679708 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047152548191853826953 14.941575320294239404 y final 0.034220177648594710118 8.6064291582112257828 z final 0.022393632720873506842 5.6040154971451867638 xy final -1.0384697217659066408e-08 xz final 0.0071443798805938679708 yz final 2.4124530869190564042e-09 remap Changing box ... triclinic box = (0.047152548 0.03421159 0.022388013) to (14.941575 8.6042695 5.6026092) with tilt (-1.0382091e-08 0.0071425871 2.4118477e-09) triclinic box = (0.047152548 0.034220178 0.022388013) to (14.941575 8.6064292 5.6026092) with tilt (-1.0382091e-08 0.0071425871 2.4118477e-09) triclinic box = (0.047152548 0.034220178 0.022393633) to (14.941575 8.6064292 5.6040155) with tilt (-1.0382091e-08 0.0071425871 2.4118477e-09) triclinic box = (0.047152548 0.034220178 0.022393633) to (14.941575 8.6064292 5.6040155) with tilt (-1.0384697e-08 0.0071425871 2.4118477e-09) triclinic box = (0.047152548 0.034220178 0.022393633) to (14.941575 8.6064292 5.6040155) with tilt (-1.0384697e-08 0.0071443799 2.4118477e-09) triclinic box = (0.047152548 0.034220178 0.022393633) to (14.941575 8.6064292 5.6040155) with tilt (-1.0384697e-08 0.0071443799 2.4124531e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280839 estimated absolute RMS force accuracy = 1.6529322e-05 estimated relative force accuracy = 1.1478979e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.030465384 -13.516209 14064.147 16151.51 15237.32 0.0056112624 -726.67295 0.0022404033 -13.516209 14064.147 16151.51 15237.32 0.0056112624 -726.67295 0.0022404033 Loop time of 7.71e-07 on 1 procs for 0 steps with 72 atoms 259.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161436 ave 161436 max 161436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161436 Ave neighs/atom = 2242.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15150.992137716866637 variable argminscale string $(v_currscale) variable argminscale string 0.99624999999999996891 variable argminstep string $(v_stepnum) variable argminstep string -15 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047164380700810380753 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047164380700810380753 14.945324774577878557 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047164380700810380753 14.945324774577878557 y final 0.034228764895181562622 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047164380700810380753 14.945324774577878557 y final 0.034228764895181562622 8.6085888643989836311 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047164380700810380753 14.945324774577878557 y final 0.034228764895181562622 8.6085888643989836311 z final 0.022399252202108359266 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047164380700810380753 14.945324774577878557 y final 0.034228764895181562622 8.6085888643989836311 z final 0.022399252202108359266 5.605421774559778747 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047164380700810380753 14.945324774577878557 y final 0.034228764895181562622 8.6085888643989836311 z final 0.022399252202108359266 5.605421774559778747 xy final -1.0387303164263247842e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047164380700810380753 14.945324774577878557 y final 0.034228764895181562622 8.6085888643989836311 z final 0.022399252202108359266 5.605421774559778747 xy final -1.0387303164263247842e-08 xz final 0.0071461726986316595825 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047164380700810380753 14.945324774577878557 y final 0.034228764895181562622 8.6085888643989836311 z final 0.022399252202108359266 5.605421774559778747 xy final -1.0387303164263247842e-08 xz final 0.0071461726986316595825 yz final 2.4130584703787605713e-09 remap Changing box ... triclinic box = (0.047164381 0.034220178 0.022393633) to (14.945325 8.6064292 5.6040155) with tilt (-1.0384697e-08 0.0071443799 2.4124531e-09) triclinic box = (0.047164381 0.034228765 0.022393633) to (14.945325 8.6085889 5.6040155) with tilt (-1.0384697e-08 0.0071443799 2.4124531e-09) triclinic box = (0.047164381 0.034228765 0.022399252) to (14.945325 8.6085889 5.6054218) with tilt (-1.0384697e-08 0.0071443799 2.4124531e-09) triclinic box = (0.047164381 0.034228765 0.022399252) to (14.945325 8.6085889 5.6054218) with tilt (-1.0387303e-08 0.0071443799 2.4124531e-09) triclinic box = (0.047164381 0.034228765 0.022399252) to (14.945325 8.6085889 5.6054218) with tilt (-1.0387303e-08 0.0071461727 2.4124531e-09) triclinic box = (0.047164381 0.034228765 0.022399252) to (14.945325 8.6085889 5.6054218) with tilt (-1.0387303e-08 0.0071461727 2.4130585e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280582 estimated absolute RMS force accuracy = 1.6527972e-05 estimated relative force accuracy = 1.1478041e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.028397691 -13.516278 13087.053 15121.975 14152.022 0.0050705689 -726.90612 -0.0012977218 -13.516278 13087.053 15121.975 14152.022 0.0050705689 -726.90612 -0.0012977218 Loop time of 1.032e-06 on 1 procs for 0 steps with 72 atoms 193.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.032e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161300 ave 161300 max 161300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161300 Ave neighs/atom = 2240.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14120.349993145964618 variable argminscale string $(v_currscale) variable argminscale string 0.9965000000000000524 variable argminstep string $(v_stepnum) variable argminstep string -14 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047176213209766927614 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047176213209766927614 14.949074228861515934 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047176213209766927614 14.949074228861515934 y final 0.034237352141768408187 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047176213209766927614 14.949074228861515934 y final 0.034237352141768408187 8.610748570586739703 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047176213209766927614 14.949074228861515934 y final 0.034237352141768408187 8.610748570586739703 z final 0.022404871683343208222 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047176213209766927614 14.949074228861515934 y final 0.034237352141768408187 8.610748570586739703 z final 0.022404871683343208222 5.6068280519743689538 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047176213209766927614 14.949074228861515934 y final 0.034237352141768408187 8.610748570586739703 z final 0.022404871683343208222 5.6068280519743689538 xy final -1.0389909110867427622e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047176213209766927614 14.949074228861515934 y final 0.034237352141768408187 8.610748570586739703 z final 0.022404871683343208222 5.6068280519743689538 xy final -1.0389909110867427622e-08 xz final 0.0071479655166694494595 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047176213209766927614 14.949074228861515934 y final 0.034237352141768408187 8.610748570586739703 z final 0.022404871683343208222 5.6068280519743689538 xy final -1.0389909110867427622e-08 xz final 0.0071479655166694494595 yz final 2.4136638538384639112e-09 remap Changing box ... triclinic box = (0.047176213 0.034228765 0.022399252) to (14.949074 8.6085889 5.6054218) with tilt (-1.0387303e-08 0.0071461727 2.4130585e-09) triclinic box = (0.047176213 0.034237352 0.022399252) to (14.949074 8.6107486 5.6054218) with tilt (-1.0387303e-08 0.0071461727 2.4130585e-09) triclinic box = (0.047176213 0.034237352 0.022404872) to (14.949074 8.6107486 5.6068281) with tilt (-1.0387303e-08 0.0071461727 2.4130585e-09) triclinic box = (0.047176213 0.034237352 0.022404872) to (14.949074 8.6107486 5.6068281) with tilt (-1.0389909e-08 0.0071461727 2.4130585e-09) triclinic box = (0.047176213 0.034237352 0.022404872) to (14.949074 8.6107486 5.6068281) with tilt (-1.0389909e-08 0.0071479655 2.4130585e-09) triclinic box = (0.047176213 0.034237352 0.022404872) to (14.949074 8.6107486 5.6068281) with tilt (-1.0389909e-08 0.0071479655 2.4136639e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280325 estimated absolute RMS force accuracy = 1.6526625e-05 estimated relative force accuracy = 1.1477106e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.026341386 -13.516345 12112.937 14096.523 13069.535 -0.00018018691 -725.92949 0.0034518984 -13.516345 12112.937 14096.523 13069.535 -0.00018018691 -725.92949 0.0034518984 Loop time of 7.92e-07 on 1 procs for 0 steps with 72 atoms 252.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161188 ave 161188 max 161188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161188 Ave neighs/atom = 2238.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13092.998303778063928 variable argminscale string $(v_currscale) variable argminscale string 0.99675000000000002487 variable argminstep string $(v_stepnum) variable argminstep string -13 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047188045718723481414 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047188045718723481414 14.952823683145151534 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047188045718723481414 14.952823683145151534 y final 0.034245939388355253752 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047188045718723481414 14.952823683145151534 y final 0.034245939388355253752 8.6129082767744957749 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047188045718723481414 14.952823683145151534 y final 0.034245939388355253752 8.6129082767744957749 z final 0.022410491164578057177 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047188045718723481414 14.952823683145151534 y final 0.034245939388355253752 8.6129082767744957749 z final 0.022410491164578057177 5.6082343293889600488 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047188045718723481414 14.952823683145151534 y final 0.034245939388355253752 8.6129082767744957749 z final 0.022410491164578057177 5.6082343293889600488 xy final -1.0392515057471607401e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047188045718723481414 14.952823683145151534 y final 0.034245939388355253752 8.6129082767744957749 z final 0.022410491164578057177 5.6082343293889600488 xy final -1.0392515057471607401e-08 xz final 0.0071497583347072393364 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047188045718723481414 14.952823683145151534 y final 0.034245939388355253752 8.6129082767744957749 z final 0.022410491164578057177 5.6082343293889600488 xy final -1.0392515057471607401e-08 xz final 0.0071497583347072393364 yz final 2.4142692372981676646e-09 remap Changing box ... triclinic box = (0.047188046 0.034237352 0.022404872) to (14.952824 8.6107486 5.6068281) with tilt (-1.0389909e-08 0.0071479655 2.4136639e-09) triclinic box = (0.047188046 0.034245939 0.022404872) to (14.952824 8.6129083 5.6068281) with tilt (-1.0389909e-08 0.0071479655 2.4136639e-09) triclinic box = (0.047188046 0.034245939 0.022410491) to (14.952824 8.6129083 5.6082343) with tilt (-1.0389909e-08 0.0071479655 2.4136639e-09) triclinic box = (0.047188046 0.034245939 0.022410491) to (14.952824 8.6129083 5.6082343) with tilt (-1.0392515e-08 0.0071479655 2.4136639e-09) triclinic box = (0.047188046 0.034245939 0.022410491) to (14.952824 8.6129083 5.6082343) with tilt (-1.0392515e-08 0.0071497583 2.4136639e-09) triclinic box = (0.047188046 0.034245939 0.022410491) to (14.952824 8.6129083 5.6082343) with tilt (-1.0392515e-08 0.0071497583 2.4142692e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280067 estimated absolute RMS force accuracy = 1.6525282e-05 estimated relative force accuracy = 1.1476173e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.024293366 -13.5164 11143.157 13074.492 11991.757 0.0045248143 -725.83589 -0.002552439 -13.5164 11143.157 13074.492 11991.757 0.0045248143 -725.83589 -0.002552439 Loop time of 1.192e-06 on 1 procs for 0 steps with 72 atoms 167.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161148 ave 161148 max 161148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161148 Ave neighs/atom = 2238.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12069.801958141271825 variable argminscale string $(v_currscale) variable argminscale string 0.99699999999999999734 variable argminstep string $(v_stepnum) variable argminstep string -12 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047199878227680028275 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047199878227680028275 14.956573137428788911 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047199878227680028275 14.956573137428788911 y final 0.034254526634942106256 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047199878227680028275 14.956573137428788911 y final 0.034254526634942106256 8.6150679829622536232 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047199878227680028275 14.956573137428788911 y final 0.034254526634942106256 8.6150679829622536232 z final 0.022416110645812902663 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047199878227680028275 14.956573137428788911 y final 0.034254526634942106256 8.6150679829622536232 z final 0.022416110645812902663 5.6096406068035511439 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047199878227680028275 14.956573137428788911 y final 0.034254526634942106256 8.6150679829622536232 z final 0.022416110645812902663 5.6096406068035511439 xy final -1.0395121004075787181e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047199878227680028275 14.956573137428788911 y final 0.034254526634942106256 8.6150679829622536232 z final 0.022416110645812902663 5.6096406068035511439 xy final -1.0395121004075787181e-08 xz final 0.0071515511527450292134 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047199878227680028275 14.956573137428788911 y final 0.034254526634942106256 8.6150679829622536232 z final 0.022416110645812902663 5.6096406068035511439 xy final -1.0395121004075787181e-08 xz final 0.0071515511527450292134 yz final 2.4148746207578710045e-09 remap Changing box ... triclinic box = (0.047199878 0.034245939 0.022410491) to (14.956573 8.6129083 5.6082343) with tilt (-1.0392515e-08 0.0071497583 2.4142692e-09) triclinic box = (0.047199878 0.034254527 0.022410491) to (14.956573 8.615068 5.6082343) with tilt (-1.0392515e-08 0.0071497583 2.4142692e-09) triclinic box = (0.047199878 0.034254527 0.022416111) to (14.956573 8.615068 5.6096406) with tilt (-1.0392515e-08 0.0071497583 2.4142692e-09) triclinic box = (0.047199878 0.034254527 0.022416111) to (14.956573 8.615068 5.6096406) with tilt (-1.0395121e-08 0.0071497583 2.4142692e-09) triclinic box = (0.047199878 0.034254527 0.022416111) to (14.956573 8.615068 5.6096406) with tilt (-1.0395121e-08 0.0071515512 2.4142692e-09) triclinic box = (0.047199878 0.034254527 0.022416111) to (14.956573 8.615068 5.6096406) with tilt (-1.0395121e-08 0.0071515512 2.4148746e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1827981 estimated absolute RMS force accuracy = 1.6523941e-05 estimated relative force accuracy = 1.1475242e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.022248777 -13.516452 10176.17 12054.077 10915.845 0.0095477631 -726.12801 -0.00097693085 -13.516452 10176.17 12054.077 10915.845 0.0095477631 -726.12801 -0.00097693085 Loop time of 6.91e-07 on 1 procs for 0 steps with 72 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161108 ave 161108 max 161108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161108 Ave neighs/atom = 2237.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11048.697215616994072 variable argminscale string $(v_currscale) variable argminscale string 0.9972499999999999698 variable argminstep string $(v_stepnum) variable argminstep string -11 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047211710736636582075 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047211710736636582075 14.960322591712426288 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047211710736636582075 14.960322591712426288 y final 0.03426311388152895876 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047211710736636582075 14.960322591712426288 y final 0.03426311388152895876 8.6172276891500114715 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047211710736636582075 14.960322591712426288 y final 0.03426311388152895876 8.6172276891500114715 z final 0.022421730127047755088 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047211710736636582075 14.960322591712426288 y final 0.03426311388152895876 8.6172276891500114715 z final 0.022421730127047755088 5.6110468842181422389 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047211710736636582075 14.960322591712426288 y final 0.03426311388152895876 8.6172276891500114715 z final 0.022421730127047755088 5.6110468842181422389 xy final -1.0397726950679968616e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047211710736636582075 14.960322591712426288 y final 0.03426311388152895876 8.6172276891500114715 z final 0.022421730127047755088 5.6110468842181422389 xy final -1.0397726950679968616e-08 xz final 0.0071533439707828199577 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047211710736636582075 14.960322591712426288 y final 0.03426311388152895876 8.6172276891500114715 z final 0.022421730127047755088 5.6110468842181422389 xy final -1.0397726950679968616e-08 xz final 0.0071533439707828199577 yz final 2.4154800042175751716e-09 remap Changing box ... triclinic box = (0.047211711 0.034254527 0.022416111) to (14.960323 8.615068 5.6096406) with tilt (-1.0395121e-08 0.0071515512 2.4148746e-09) triclinic box = (0.047211711 0.034263114 0.022416111) to (14.960323 8.6172277 5.6096406) with tilt (-1.0395121e-08 0.0071515512 2.4148746e-09) triclinic box = (0.047211711 0.034263114 0.02242173) to (14.960323 8.6172277 5.6110469) with tilt (-1.0395121e-08 0.0071515512 2.4148746e-09) triclinic box = (0.047211711 0.034263114 0.02242173) to (14.960323 8.6172277 5.6110469) with tilt (-1.0397727e-08 0.0071515512 2.4148746e-09) triclinic box = (0.047211711 0.034263114 0.02242173) to (14.960323 8.6172277 5.6110469) with tilt (-1.0397727e-08 0.007153344 2.4148746e-09) triclinic box = (0.047211711 0.034263114 0.02242173) to (14.960323 8.6172277 5.6110469) with tilt (-1.0397727e-08 0.007153344 2.41548e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18279553 estimated absolute RMS force accuracy = 1.6522605e-05 estimated relative force accuracy = 1.1474314e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.020201775 -13.516507 9211.4686 11039.31 9843.6855 0.00034329155 -725.93262 -0.007009956 -13.516507 9211.4686 11039.31 9843.6855 0.00034329155 -725.93262 -0.007009956 Loop time of 7.02e-07 on 1 procs for 0 steps with 72 atoms 142.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160968 ave 160968 max 160968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160968 Ave neighs/atom = 2235.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10031.487893401466863 variable argminscale string $(v_currscale) variable argminscale string 0.99750000000000005329 variable argminstep string $(v_stepnum) variable argminstep string -10 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047223543245593128936 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047223543245593128936 14.964072045996063665 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047223543245593128936 14.964072045996063665 y final 0.034271701128115804325 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047223543245593128936 14.964072045996063665 y final 0.034271701128115804325 8.6193873953377675434 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047223543245593128936 14.964072045996063665 y final 0.034271701128115804325 8.6193873953377675434 z final 0.022427349608282604043 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047223543245593128936 14.964072045996063665 y final 0.034271701128115804325 8.6193873953377675434 z final 0.022427349608282604043 5.6124531616327333339 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047223543245593128936 14.964072045996063665 y final 0.034271701128115804325 8.6193873953377675434 z final 0.022427349608282604043 5.6124531616327333339 xy final -1.040033289728415005e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047223543245593128936 14.964072045996063665 y final 0.034271701128115804325 8.6193873953377675434 z final 0.022427349608282604043 5.6124531616327333339 xy final -1.040033289728415005e-08 xz final 0.0071551367888206098347 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047223543245593128936 14.964072045996063665 y final 0.034271701128115804325 8.6193873953377675434 z final 0.022427349608282604043 5.6124531616327333339 xy final -1.040033289728415005e-08 xz final 0.0071551367888206098347 yz final 2.4160853876772785115e-09 remap Changing box ... triclinic box = (0.047223543 0.034263114 0.02242173) to (14.964072 8.6172277 5.6110469) with tilt (-1.0397727e-08 0.007153344 2.41548e-09) triclinic box = (0.047223543 0.034271701 0.02242173) to (14.964072 8.6193874 5.6110469) with tilt (-1.0397727e-08 0.007153344 2.41548e-09) triclinic box = (0.047223543 0.034271701 0.02242735) to (14.964072 8.6193874 5.6124532) with tilt (-1.0397727e-08 0.007153344 2.41548e-09) triclinic box = (0.047223543 0.034271701 0.02242735) to (14.964072 8.6193874 5.6124532) with tilt (-1.0400333e-08 0.007153344 2.41548e-09) triclinic box = (0.047223543 0.034271701 0.02242735) to (14.964072 8.6193874 5.6124532) with tilt (-1.0400333e-08 0.0071551368 2.41548e-09) triclinic box = (0.047223543 0.034271701 0.02242735) to (14.964072 8.6193874 5.6124532) with tilt (-1.0400333e-08 0.0071551368 2.4160854e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18279296 estimated absolute RMS force accuracy = 1.6521272e-05 estimated relative force accuracy = 1.1473388e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.018168697 -13.516548 8251.4035 10027.261 8774.4282 -0.0045635359 -725.81142 -0.0028891618 -13.516548 8251.4035 10027.261 8774.4282 -0.0045635359 -725.81142 -0.0028891618 Loop time of 1.082e-06 on 1 procs for 0 steps with 72 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.082e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160860 ave 160860 max 160860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160860 Ave neighs/atom = 2234.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9017.6976136667526589 variable argminscale string $(v_currscale) variable argminscale string 0.99775000000000002576 variable argminstep string $(v_stepnum) variable argminstep string -9 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047235375754549682736 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047235375754549682736 14.967821500279701041 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047235375754549682736 14.967821500279701041 y final 0.034280288374702656828 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047235375754549682736 14.967821500279701041 y final 0.034280288374702656828 8.6215471015255236154 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047235375754549682736 14.967821500279701041 y final 0.034280288374702656828 8.6215471015255236154 z final 0.022432969089517452999 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047235375754549682736 14.967821500279701041 y final 0.034280288374702656828 8.6215471015255236154 z final 0.022432969089517452999 5.6138594390473244289 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047235375754549682736 14.967821500279701041 y final 0.034280288374702656828 8.6215471015255236154 z final 0.022432969089517452999 5.6138594390473244289 xy final -1.040293884388832983e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047235375754549682736 14.967821500279701041 y final 0.034280288374702656828 8.6215471015255236154 z final 0.022432969089517452999 5.6138594390473244289 xy final -1.040293884388832983e-08 xz final 0.0071569296068583997117 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047235375754549682736 14.967821500279701041 y final 0.034280288374702656828 8.6215471015255236154 z final 0.022432969089517452999 5.6138594390473244289 xy final -1.040293884388832983e-08 xz final 0.0071569296068583997117 yz final 2.4166907711369822649e-09 remap Changing box ... triclinic box = (0.047235376 0.034271701 0.02242735) to (14.967822 8.6193874 5.6124532) with tilt (-1.0400333e-08 0.0071551368 2.4160854e-09) triclinic box = (0.047235376 0.034280288 0.02242735) to (14.967822 8.6215471 5.6124532) with tilt (-1.0400333e-08 0.0071551368 2.4160854e-09) triclinic box = (0.047235376 0.034280288 0.022432969) to (14.967822 8.6215471 5.6138594) with tilt (-1.0400333e-08 0.0071551368 2.4160854e-09) triclinic box = (0.047235376 0.034280288 0.022432969) to (14.967822 8.6215471 5.6138594) with tilt (-1.0402939e-08 0.0071551368 2.4160854e-09) triclinic box = (0.047235376 0.034280288 0.022432969) to (14.967822 8.6215471 5.6138594) with tilt (-1.0402939e-08 0.0071569296 2.4160854e-09) triclinic box = (0.047235376 0.034280288 0.022432969) to (14.967822 8.6215471 5.6138594) with tilt (-1.0402939e-08 0.0071569296 2.4166908e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18279039 estimated absolute RMS force accuracy = 1.6519942e-05 estimated relative force accuracy = 1.1472465e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.016139475 -13.516583 7293.3707 9016.6066 7709.6804 -0.00092576079 -725.79667 -0.0044784895 -13.516583 7293.3707 9016.6066 7709.6804 -0.00092576079 -725.79667 -0.0044784895 Loop time of 7.21e-07 on 1 procs for 0 steps with 72 atoms 138.7% 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 | | 7.21e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160796 ave 160796 max 160796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160796 Ave neighs/atom = 2233.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8006.5525547789620759 variable argminscale string $(v_currscale) variable argminscale string 0.99799999999999999822 variable argminstep string $(v_stepnum) variable argminstep string -8 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047247208263506229597 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047247208263506229597 14.971570954563336642 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047247208263506229597 14.971570954563336642 y final 0.034288875621289502393 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047247208263506229597 14.971570954563336642 y final 0.034288875621289502393 8.6237068077132814636 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047247208263506229597 14.971570954563336642 y final 0.034288875621289502393 8.6237068077132814636 z final 0.022438588570752301954 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047247208263506229597 14.971570954563336642 y final 0.034288875621289502393 8.6237068077132814636 z final 0.022438588570752301954 5.6152657164619146357 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047247208263506229597 14.971570954563336642 y final 0.034288875621289502393 8.6237068077132814636 z final 0.022438588570752301954 5.6152657164619146357 xy final -1.040554479049250961e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047247208263506229597 14.971570954563336642 y final 0.034288875621289502393 8.6237068077132814636 z final 0.022438588570752301954 5.6152657164619146357 xy final -1.040554479049250961e-08 xz final 0.0071587224248961895887 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047247208263506229597 14.971570954563336642 y final 0.034288875621289502393 8.6237068077132814636 z final 0.022438588570752301954 5.6152657164619146357 xy final -1.040554479049250961e-08 xz final 0.0071587224248961895887 yz final 2.4172961545966860184e-09 remap Changing box ... triclinic box = (0.047247208 0.034280288 0.022432969) to (14.971571 8.6215471 5.6138594) with tilt (-1.0402939e-08 0.0071569296 2.4166908e-09) triclinic box = (0.047247208 0.034288876 0.022432969) to (14.971571 8.6237068 5.6138594) with tilt (-1.0402939e-08 0.0071569296 2.4166908e-09) triclinic box = (0.047247208 0.034288876 0.022438589) to (14.971571 8.6237068 5.6152657) with tilt (-1.0402939e-08 0.0071569296 2.4166908e-09) triclinic box = (0.047247208 0.034288876 0.022438589) to (14.971571 8.6237068 5.6152657) with tilt (-1.0405545e-08 0.0071569296 2.4166908e-09) triclinic box = (0.047247208 0.034288876 0.022438589) to (14.971571 8.6237068 5.6152657) with tilt (-1.0405545e-08 0.0071587224 2.4166908e-09) triclinic box = (0.047247208 0.034288876 0.022438589) to (14.971571 8.6237068 5.6152657) with tilt (-1.0405545e-08 0.0071587224 2.4172962e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278782 estimated absolute RMS force accuracy = 1.6518616e-05 estimated relative force accuracy = 1.1471544e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.014114669 -13.516624 6336.7837 8009.8582 6645.9086 0.0067620484 -725.59839 -0.0035368031 -13.516624 6336.7837 8009.8582 6645.9086 0.0067620484 -725.59839 -0.0035368031 Loop time of 7.42e-07 on 1 procs for 0 steps with 72 atoms 134.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160704 ave 160704 max 160704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160704 Ave neighs/atom = 2232 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 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 6997.5168126629496328 variable argminscale string $(v_currscale) variable argminscale string 0.99824999999999997069 variable argminstep string $(v_stepnum) variable argminstep string -7 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047259040772462783397 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047259040772462783397 14.975320408846975795 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047259040772462783397 14.975320408846975795 y final 0.034297462867876354897 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047259040772462783397 14.975320408846975795 y final 0.034297462867876354897 8.6258665139010375356 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047259040772462783397 14.975320408846975795 y final 0.034297462867876354897 8.6258665139010375356 z final 0.022444208051987150909 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047259040772462783397 14.975320408846975795 y final 0.034297462867876354897 8.6258665139010375356 z final 0.022444208051987150909 5.6166719938765066189 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047259040772462783397 14.975320408846975795 y final 0.034297462867876354897 8.6258665139010375356 z final 0.022444208051987150909 5.6166719938765066189 xy final -1.0408150737096691044e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047259040772462783397 14.975320408846975795 y final 0.034297462867876354897 8.6258665139010375356 z final 0.022444208051987150909 5.6166719938765066189 xy final -1.0408150737096691044e-08 xz final 0.007160515242933980333 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047259040772462783397 14.975320408846975795 y final 0.034297462867876354897 8.6258665139010375356 z final 0.022444208051987150909 5.6166719938765066189 xy final -1.0408150737096691044e-08 xz final 0.007160515242933980333 yz final 2.4179015380563897719e-09 remap Changing box ... triclinic box = (0.047259041 0.034288876 0.022438589) to (14.97532 8.6237068 5.6152657) with tilt (-1.0405545e-08 0.0071587224 2.4172962e-09) triclinic box = (0.047259041 0.034297463 0.022438589) to (14.97532 8.6258665 5.6152657) with tilt (-1.0405545e-08 0.0071587224 2.4172962e-09) triclinic box = (0.047259041 0.034297463 0.022444208) to (14.97532 8.6258665 5.616672) with tilt (-1.0405545e-08 0.0071587224 2.4172962e-09) triclinic box = (0.047259041 0.034297463 0.022444208) to (14.97532 8.6258665 5.616672) with tilt (-1.0408151e-08 0.0071587224 2.4172962e-09) triclinic box = (0.047259041 0.034297463 0.022444208) to (14.97532 8.6258665 5.616672) with tilt (-1.0408151e-08 0.0071605152 2.4172962e-09) triclinic box = (0.047259041 0.034297463 0.022444208) to (14.97532 8.6258665 5.616672) with tilt (-1.0408151e-08 0.0071605152 2.4179015e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278525 estimated absolute RMS force accuracy = 1.6517293e-05 estimated relative force accuracy = 1.1470625e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.012090361 -13.516652 5384.4931 7005.9252 5587.9101 -0.003677311 -725.35405 -0.0035709427 -13.516652 5384.4931 7005.9252 5587.9101 -0.003677311 -725.35405 -0.0035709427 Loop time of 8.52e-07 on 1 procs for 0 steps with 72 atoms 117.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160592 ave 160592 max 160592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160592 Ave neighs/atom = 2230.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5992.7761088357192421 variable argminscale string $(v_currscale) variable argminscale string 0.99850000000000005418 variable argminstep string $(v_stepnum) variable argminstep string -6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047270873281419337197 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047270873281419337197 14.979069863130613172 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047270873281419337197 14.979069863130613172 y final 0.034306050114463200462 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047270873281419337197 14.979069863130613172 y final 0.034306050114463200462 8.6280262200887953838 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047270873281419337197 14.979069863130613172 y final 0.034306050114463200462 8.6280262200887953838 z final 0.022449827533221999865 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047270873281419337197 14.979069863130613172 y final 0.034306050114463200462 8.6280262200887953838 z final 0.022449827533221999865 5.6180782712910977139 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047270873281419337197 14.979069863130613172 y final 0.034306050114463200462 8.6280262200887953838 z final 0.022449827533221999865 5.6180782712910977139 xy final -1.0410756683700870824e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047270873281419337197 14.979069863130613172 y final 0.034306050114463200462 8.6280262200887953838 z final 0.022449827533221999865 5.6180782712910977139 xy final -1.0410756683700870824e-08 xz final 0.00716230806097177021 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047270873281419337197 14.979069863130613172 y final 0.034306050114463200462 8.6280262200887953838 z final 0.022449827533221999865 5.6180782712910977139 xy final -1.0410756683700870824e-08 xz final 0.00716230806097177021 yz final 2.4185069215160931118e-09 remap Changing box ... triclinic box = (0.047270873 0.034297463 0.022444208) to (14.97907 8.6258665 5.616672) with tilt (-1.0408151e-08 0.0071605152 2.4179015e-09) triclinic box = (0.047270873 0.03430605 0.022444208) to (14.97907 8.6280262 5.616672) with tilt (-1.0408151e-08 0.0071605152 2.4179015e-09) triclinic box = (0.047270873 0.03430605 0.022449828) to (14.97907 8.6280262 5.6180783) with tilt (-1.0408151e-08 0.0071605152 2.4179015e-09) triclinic box = (0.047270873 0.03430605 0.022449828) to (14.97907 8.6280262 5.6180783) with tilt (-1.0410757e-08 0.0071605152 2.4179015e-09) triclinic box = (0.047270873 0.03430605 0.022449828) to (14.97907 8.6280262 5.6180783) with tilt (-1.0410757e-08 0.0071623081 2.4179015e-09) triclinic box = (0.047270873 0.03430605 0.022449828) to (14.97907 8.6280262 5.6180783) with tilt (-1.0410757e-08 0.0071623081 2.4185069e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278269 estimated absolute RMS force accuracy = 1.6515974e-05 estimated relative force accuracy = 1.1469709e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.010074804 -13.516675 4435.0211 6004.5192 4531.7868 -0.0024699054 -725.72799 -0.0028720639 -13.516675 4435.0211 6004.5192 4531.7868 -0.0024699054 -725.72799 -0.0028720639 Loop time of 9.02e-07 on 1 procs for 0 steps with 72 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160512 ave 160512 max 160512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160512 Ave neighs/atom = 2229.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4990.442373157556176 variable argminscale string $(v_currscale) variable argminscale string 0.99875000000000002665 variable argminstep string $(v_stepnum) variable argminstep string -5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047282705790375884058 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047282705790375884058 14.982819317414248772 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047282705790375884058 14.982819317414248772 y final 0.034314637361050052966 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047282705790375884058 14.982819317414248772 y final 0.034314637361050052966 8.6301859262765514558 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047282705790375884058 14.982819317414248772 y final 0.034314637361050052966 8.6301859262765514558 z final 0.02245544701445684882 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047282705790375884058 14.982819317414248772 y final 0.034314637361050052966 8.6301859262765514558 z final 0.02245544701445684882 5.6194845487056879207 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047282705790375884058 14.982819317414248772 y final 0.034314637361050052966 8.6301859262765514558 z final 0.02245544701445684882 5.6194845487056879207 xy final -1.0413362630305050603e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047282705790375884058 14.982819317414248772 y final 0.034314637361050052966 8.6301859262765514558 z final 0.02245544701445684882 5.6194845487056879207 xy final -1.0413362630305050603e-08 xz final 0.0071641008790095609543 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047282705790375884058 14.982819317414248772 y final 0.034314637361050052966 8.6301859262765514558 z final 0.02245544701445684882 5.6194845487056879207 xy final -1.0413362630305050603e-08 xz final 0.0071641008790095609543 yz final 2.4191123049757968652e-09 remap Changing box ... triclinic box = (0.047282706 0.03430605 0.022449828) to (14.982819 8.6280262 5.6180783) with tilt (-1.0410757e-08 0.0071623081 2.4185069e-09) triclinic box = (0.047282706 0.034314637 0.022449828) to (14.982819 8.6301859 5.6180783) with tilt (-1.0410757e-08 0.0071623081 2.4185069e-09) triclinic box = (0.047282706 0.034314637 0.022455447) to (14.982819 8.6301859 5.6194845) with tilt (-1.0410757e-08 0.0071623081 2.4185069e-09) triclinic box = (0.047282706 0.034314637 0.022455447) to (14.982819 8.6301859 5.6194845) with tilt (-1.0413363e-08 0.0071623081 2.4185069e-09) triclinic box = (0.047282706 0.034314637 0.022455447) to (14.982819 8.6301859 5.6194845) with tilt (-1.0413363e-08 0.0071641009 2.4185069e-09) triclinic box = (0.047282706 0.034314637 0.022455447) to (14.982819 8.6301859 5.6194845) with tilt (-1.0413363e-08 0.0071641009 2.4191123e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278012 estimated absolute RMS force accuracy = 1.6514659e-05 estimated relative force accuracy = 1.1468796e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.0080630424 -13.516701 3487.4203 5006.2331 3478.91 0.010919246 -724.77111 0.00019136669 -13.516701 3487.4203 5006.2331 3478.91 0.010919246 -724.77111 0.00019136669 Loop time of 7.61e-07 on 1 procs for 0 steps with 72 atoms 262.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160416 ave 160416 max 160416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160416 Ave neighs/atom = 2228 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 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 3990.8544380547241417 variable argminscale string $(v_currscale) variable argminscale string 0.99899999999999999911 variable argminstep string $(v_stepnum) variable argminstep string -4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04729453829933243092 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04729453829933243092 14.986568771697886149 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04729453829933243092 14.986568771697886149 y final 0.034323224607636898531 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04729453829933243092 14.986568771697886149 y final 0.034323224607636898531 8.6323456324643075277 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04729453829933243092 14.986568771697886149 y final 0.034323224607636898531 8.6323456324643075277 z final 0.022461066495691697775 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04729453829933243092 14.986568771697886149 y final 0.034323224607636898531 8.6323456324643075277 z final 0.022461066495691697775 5.6208908261202790158 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04729453829933243092 14.986568771697886149 y final 0.034323224607636898531 8.6323456324643075277 z final 0.022461066495691697775 5.6208908261202790158 xy final -1.0415968576909232038e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04729453829933243092 14.986568771697886149 y final 0.034323224607636898531 8.6323456324643075277 z final 0.022461066495691697775 5.6208908261202790158 xy final -1.0415968576909232038e-08 xz final 0.0071658936970473508313 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04729453829933243092 14.986568771697886149 y final 0.034323224607636898531 8.6323456324643075277 z final 0.022461066495691697775 5.6208908261202790158 xy final -1.0415968576909232038e-08 xz final 0.0071658936970473508313 yz final 2.4197176884355006187e-09 remap Changing box ... triclinic box = (0.047294538 0.034314637 0.022455447) to (14.986569 8.6301859 5.6194845) with tilt (-1.0413363e-08 0.0071641009 2.4191123e-09) triclinic box = (0.047294538 0.034323225 0.022455447) to (14.986569 8.6323456 5.6194845) with tilt (-1.0413363e-08 0.0071641009 2.4191123e-09) triclinic box = (0.047294538 0.034323225 0.022461066) to (14.986569 8.6323456 5.6208908) with tilt (-1.0413363e-08 0.0071641009 2.4191123e-09) triclinic box = (0.047294538 0.034323225 0.022461066) to (14.986569 8.6323456 5.6208908) with tilt (-1.0415969e-08 0.0071641009 2.4191123e-09) triclinic box = (0.047294538 0.034323225 0.022461066) to (14.986569 8.6323456 5.6208908) with tilt (-1.0415969e-08 0.0071658937 2.4191123e-09) triclinic box = (0.047294538 0.034323225 0.022461066) to (14.986569 8.6323456 5.6208908) with tilt (-1.0415969e-08 0.0071658937 2.4197177e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18277755 estimated absolute RMS force accuracy = 1.6513347e-05 estimated relative force accuracy = 1.1467885e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.0060580881 -13.516715 2544.4647 4011.9941 2429.5858 0.0060803623 -724.47322 0.0021000916 -13.516715 2544.4647 4011.9941 2429.5858 0.0060803623 -724.47322 0.0021000916 Loop time of 7.21e-07 on 1 procs for 0 steps with 72 atoms 138.7% 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 | | 7.21e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160328 ave 160328 max 160328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160328 Ave neighs/atom = 2226.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2995.3482062013781615 variable argminscale string $(v_currscale) variable argminscale string 0.99924999999999997158 variable argminstep string $(v_stepnum) variable argminstep string -3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04730637080828898472 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04730637080828898472 14.990318225981525302 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04730637080828898472 14.990318225981525302 y final 0.034331811854223751035 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04730637080828898472 14.990318225981525302 y final 0.034331811854223751035 8.634505338652065376 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04730637080828898472 14.990318225981525302 y final 0.034331811854223751035 8.634505338652065376 z final 0.022466685976926546731 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04730637080828898472 14.990318225981525302 y final 0.034331811854223751035 8.634505338652065376 z final 0.022466685976926546731 5.6222971035348709989 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04730637080828898472 14.990318225981525302 y final 0.034331811854223751035 8.634505338652065376 z final 0.022466685976926546731 5.6222971035348709989 xy final -1.0418574523513413472e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04730637080828898472 14.990318225981525302 y final 0.034331811854223751035 8.634505338652065376 z final 0.022466685976926546731 5.6222971035348709989 xy final -1.0418574523513413472e-08 xz final 0.0071676865150851415756 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04730637080828898472 14.990318225981525302 y final 0.034331811854223751035 8.634505338652065376 z final 0.022466685976926546731 5.6222971035348709989 xy final -1.0418574523513413472e-08 xz final 0.0071676865150851415756 yz final 2.4203230718952043722e-09 remap Changing box ... triclinic box = (0.047306371 0.034323225 0.022461066) to (14.990318 8.6323456 5.6208908) with tilt (-1.0415969e-08 0.0071658937 2.4197177e-09) triclinic box = (0.047306371 0.034331812 0.022461066) to (14.990318 8.6345053 5.6208908) with tilt (-1.0415969e-08 0.0071658937 2.4197177e-09) triclinic box = (0.047306371 0.034331812 0.022466686) to (14.990318 8.6345053 5.6222971) with tilt (-1.0415969e-08 0.0071658937 2.4197177e-09) triclinic box = (0.047306371 0.034331812 0.022466686) to (14.990318 8.6345053 5.6222971) with tilt (-1.0418575e-08 0.0071658937 2.4197177e-09) triclinic box = (0.047306371 0.034331812 0.022466686) to (14.990318 8.6345053 5.6222971) with tilt (-1.0418575e-08 0.0071676865 2.4197177e-09) triclinic box = (0.047306371 0.034331812 0.022466686) to (14.990318 8.6345053 5.6222971) with tilt (-1.0418575e-08 0.0071676865 2.4203231e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18277498 estimated absolute RMS force accuracy = 1.6512039e-05 estimated relative force accuracy = 1.1466977e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.0040516483 -13.516724 1604.0195 3020.6634 1384.4086 0.014388443 -724.66821 -0.0017529289 -13.516724 1604.0195 3020.6634 1384.4086 0.014388443 -724.66821 -0.0017529289 Loop time of 8.62e-07 on 1 procs for 0 steps with 72 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.62e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160152 ave 160152 max 160152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160152 Ave neighs/atom = 2224.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2003.0304848166713327 variable argminscale string $(v_currscale) variable argminscale string 0.99950000000000005507 variable argminstep string $(v_stepnum) variable argminstep string -2 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047318203317245538519 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047318203317245538519 14.994067680265160902 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047318203317245538519 14.994067680265160902 y final 0.034340399100810603539 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047318203317245538519 14.994067680265160902 y final 0.034340399100810603539 8.6366650448398232243 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047318203317245538519 14.994067680265160902 y final 0.034340399100810603539 8.6366650448398232243 z final 0.022472305458161395686 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047318203317245538519 14.994067680265160902 y final 0.034340399100810603539 8.6366650448398232243 z final 0.022472305458161395686 5.6237033809494612058 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047318203317245538519 14.994067680265160902 y final 0.034340399100810603539 8.6366650448398232243 z final 0.022472305458161395686 5.6237033809494612058 xy final -1.0421180470117593252e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047318203317245538519 14.994067680265160902 y final 0.034340399100810603539 8.6366650448398232243 z final 0.022472305458161395686 5.6237033809494612058 xy final -1.0421180470117593252e-08 xz final 0.0071694793331229314526 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047318203317245538519 14.994067680265160902 y final 0.034340399100810603539 8.6366650448398232243 z final 0.022472305458161395686 5.6237033809494612058 xy final -1.0421180470117593252e-08 xz final 0.0071694793331229314526 yz final 2.4209284553549077121e-09 remap Changing box ... triclinic box = (0.047318203 0.034331812 0.022466686) to (14.994068 8.6345053 5.6222971) with tilt (-1.0418575e-08 0.0071676865 2.4203231e-09) triclinic box = (0.047318203 0.034340399 0.022466686) to (14.994068 8.636665 5.6222971) with tilt (-1.0418575e-08 0.0071676865 2.4203231e-09) triclinic box = (0.047318203 0.034340399 0.022472305) to (14.994068 8.636665 5.6237034) with tilt (-1.0418575e-08 0.0071676865 2.4203231e-09) triclinic box = (0.047318203 0.034340399 0.022472305) to (14.994068 8.636665 5.6237034) with tilt (-1.042118e-08 0.0071676865 2.4203231e-09) triclinic box = (0.047318203 0.034340399 0.022472305) to (14.994068 8.636665 5.6237034) with tilt (-1.042118e-08 0.0071694793 2.4203231e-09) triclinic box = (0.047318203 0.034340399 0.022472305) to (14.994068 8.636665 5.6237034) with tilt (-1.042118e-08 0.0071694793 2.4209285e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18277242 estimated absolute RMS force accuracy = 1.6510735e-05 estimated relative force accuracy = 1.1466071e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.0025219916 -13.516732 666.14621 2031.9883 340.95102 0.0024451823 -723.79818 0.0070992314 -13.516732 666.14621 2031.9883 340.95102 0.0024451823 -723.79818 0.0070992314 Loop time of 9.31e-07 on 1 procs for 0 steps with 72 atoms 214.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.31e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160028 ave 160028 max 160028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160028 Ave neighs/atom = 2222.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1013.0285167700651527 variable argminscale string $(v_currscale) variable argminscale string 0.99975000000000002753 variable argminstep string $(v_stepnum) variable argminstep string -1 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047330035826202085381 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047330035826202085381 14.997817134548798279 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047330035826202085381 14.997817134548798279 y final 0.034348986347397449104 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047330035826202085381 14.997817134548798279 y final 0.034348986347397449104 8.6388247510275792962 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047330035826202085381 14.997817134548798279 y final 0.034348986347397449104 8.6388247510275792962 z final 0.022477924939396244641 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047330035826202085381 14.997817134548798279 y final 0.034348986347397449104 8.6388247510275792962 z final 0.022477924939396244641 5.6251096583640523008 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047330035826202085381 14.997817134548798279 y final 0.034348986347397449104 8.6388247510275792962 z final 0.022477924939396244641 5.6251096583640523008 xy final -1.0423786416721773032e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047330035826202085381 14.997817134548798279 y final 0.034348986347397449104 8.6388247510275792962 z final 0.022477924939396244641 5.6251096583640523008 xy final -1.0423786416721773032e-08 xz final 0.0071712721511607213296 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047330035826202085381 14.997817134548798279 y final 0.034348986347397449104 8.6388247510275792962 z final 0.022477924939396244641 5.6251096583640523008 xy final -1.0423786416721773032e-08 xz final 0.0071712721511607213296 yz final 2.4215338388146114655e-09 remap Changing box ... triclinic box = (0.047330036 0.034340399 0.022472305) to (14.997817 8.636665 5.6237034) with tilt (-1.042118e-08 0.0071694793 2.4209285e-09) triclinic box = (0.047330036 0.034348986 0.022472305) to (14.997817 8.6388248 5.6237034) with tilt (-1.042118e-08 0.0071694793 2.4209285e-09) triclinic box = (0.047330036 0.034348986 0.022477925) to (14.997817 8.6388248 5.6251097) with tilt (-1.042118e-08 0.0071694793 2.4209285e-09) triclinic box = (0.047330036 0.034348986 0.022477925) to (14.997817 8.6388248 5.6251097) with tilt (-1.0423786e-08 0.0071694793 2.4209285e-09) triclinic box = (0.047330036 0.034348986 0.022477925) to (14.997817 8.6388248 5.6251097) with tilt (-1.0423786e-08 0.0071712722 2.4209285e-09) triclinic box = (0.047330036 0.034348986 0.022477925) to (14.997817 8.6388248 5.6251097) with tilt (-1.0423786e-08 0.0071712722 2.4215338e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276985 estimated absolute RMS force accuracy = 1.6509434e-05 estimated relative force accuracy = 1.1465168e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.0020482905 -13.516736 -269.35799 1046.8639 -698.04079 -0.0061598067 -723.74309 0.002419256 -13.516736 -269.35799 1046.8639 -698.04079 -0.0061598067 -723.74309 0.002419256 Loop time of 1.002e-06 on 1 procs for 0 steps with 72 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.002e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159896 ave 159896 max 159896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159896 Ave neighs/atom = 2220.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 26.488380503338181171 variable argminscale string $(v_currscale) variable argminscale string 1 variable argminstep string $(v_stepnum) variable argminstep string 0 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047341868335158639181 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047341868335158639181 15.001566588832437432 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047341868335158639181 15.001566588832437432 y final 0.034357573593984301608 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047341868335158639181 15.001566588832437432 y final 0.034357573593984301608 8.6409844572153371445 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047341868335158639181 15.001566588832437432 y final 0.034357573593984301608 8.6409844572153371445 z final 0.022483544420631097066 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047341868335158639181 15.001566588832437432 y final 0.034357573593984301608 8.6409844572153371445 z final 0.022483544420631097066 5.6265159357786433958 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047341868335158639181 15.001566588832437432 y final 0.034357573593984301608 8.6409844572153371445 z final 0.022483544420631097066 5.6265159357786433958 xy final -1.0426392363325954466e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047341868335158639181 15.001566588832437432 y final 0.034357573593984301608 8.6409844572153371445 z final 0.022483544420631097066 5.6265159357786433958 xy final -1.0426392363325954466e-08 xz final 0.0071730649691985120739 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047341868335158639181 15.001566588832437432 y final 0.034357573593984301608 8.6409844572153371445 z final 0.022483544420631097066 5.6265159357786433958 xy final -1.0426392363325954466e-08 xz final 0.0071730649691985120739 yz final 2.422139222274315219e-09 remap Changing box ... triclinic box = (0.047341868 0.034348986 0.022477925) to (15.001567 8.6388248 5.6251097) with tilt (-1.0423786e-08 0.0071712722 2.4215338e-09) triclinic box = (0.047341868 0.034357574 0.022477925) to (15.001567 8.6409845 5.6251097) with tilt (-1.0423786e-08 0.0071712722 2.4215338e-09) triclinic box = (0.047341868 0.034357574 0.022483544) to (15.001567 8.6409845 5.6265159) with tilt (-1.0423786e-08 0.0071712722 2.4215338e-09) triclinic box = (0.047341868 0.034357574 0.022483544) to (15.001567 8.6409845 5.6265159) with tilt (-1.0426392e-08 0.0071712722 2.4215338e-09) triclinic box = (0.047341868 0.034357574 0.022483544) to (15.001567 8.6409845 5.6265159) with tilt (-1.0426392e-08 0.007173065 2.4215338e-09) triclinic box = (0.047341868 0.034357574 0.022483544) to (15.001567 8.6409845 5.6265159) with tilt (-1.0426392e-08 0.007173065 2.4221392e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276729 estimated absolute RMS force accuracy = 1.6508137e-05 estimated relative force accuracy = 1.1464267e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.0020331887 -13.516733 -1201.0818 64.381317 -1734.1734 -0.006097593 -723.83544 -0.0057602177 -13.516733 -1201.0818 64.381317 -1734.1734 -0.006097593 -723.83544 -0.0057602177 Loop time of 7.21e-07 on 1 procs for 0 steps with 72 atoms 277.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159776 ave 159776 max 159776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159776 Ave neighs/atom = 2219.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047353700844115186042 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047353700844115186042 15.005316043116071256 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047353700844115186042 15.005316043116071256 y final 0.034366160840571147173 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047353700844115186042 15.005316043116071256 y final 0.034366160840571147173 8.6431441634030932164 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047353700844115186042 15.005316043116071256 y final 0.034366160840571147173 8.6431441634030932164 z final 0.022489163901865942552 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047353700844115186042 15.005316043116071256 y final 0.034366160840571147173 8.6431441634030932164 z final 0.022489163901865942552 5.6279222131932336026 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047353700844115186042 15.005316043116071256 y final 0.034366160840571147173 8.6431441634030932164 z final 0.022489163901865942552 5.6279222131932336026 xy final -1.0428998309930132591e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047353700844115186042 15.005316043116071256 y final 0.034366160840571147173 8.6431441634030932164 z final 0.022489163901865942552 5.6279222131932336026 xy final -1.0428998309930132591e-08 xz final 0.0071748577872363010835 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047353700844115186042 15.005316043116071256 y final 0.034366160840571147173 8.6431441634030932164 z final 0.022489163901865942552 5.6279222131932336026 xy final -1.0428998309930132591e-08 xz final 0.0071748577872363010835 yz final 2.4227446057340185589e-09 remap Changing box ... triclinic box = (0.047353701 0.034357574 0.022483544) to (15.005316 8.6409845 5.6265159) with tilt (-1.0426392e-08 0.007173065 2.4221392e-09) triclinic box = (0.047353701 0.034366161 0.022483544) to (15.005316 8.6431442 5.6265159) with tilt (-1.0426392e-08 0.007173065 2.4221392e-09) triclinic box = (0.047353701 0.034366161 0.022489164) to (15.005316 8.6431442 5.6279222) with tilt (-1.0426392e-08 0.007173065 2.4221392e-09) triclinic box = (0.047353701 0.034366161 0.022489164) to (15.005316 8.6431442 5.6279222) with tilt (-1.0428998e-08 0.007173065 2.4221392e-09) triclinic box = (0.047353701 0.034366161 0.022489164) to (15.005316 8.6431442 5.6279222) with tilt (-1.0428998e-08 0.0071748578 2.4221392e-09) triclinic box = (0.047353701 0.034366161 0.022489164) to (15.005316 8.6431442 5.6279222) with tilt (-1.0428998e-08 0.0071748578 2.4227446e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276473 estimated absolute RMS force accuracy = 1.6506844e-05 estimated relative force accuracy = 1.1463369e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.0039089066 -13.516723 -2129.7396 -915.16841 -2767.4559 0.003328832 -723.69337 0.012288925 -13.516723 -2129.7396 -915.16841 -2767.4559 0.003328832 -723.69337 0.012288925 Loop time of 1.022e-06 on 1 procs for 0 steps with 72 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.022e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159704 ave 159704 max 159704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159704 Ave neighs/atom = 2218.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047365533353071739842 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047365533353071739842 15.009065497399710409 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047365533353071739842 15.009065497399710409 y final 0.034374748087157999676 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047365533353071739842 15.009065497399710409 y final 0.034374748087157999676 8.6453038695908510647 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047365533353071739842 15.009065497399710409 y final 0.034374748087157999676 8.6453038695908510647 z final 0.022494783383100791507 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047365533353071739842 15.009065497399710409 y final 0.034374748087157999676 8.6453038695908510647 z final 0.022494783383100791507 5.6293284906078255858 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047365533353071739842 15.009065497399710409 y final 0.034374748087157999676 8.6453038695908510647 z final 0.022494783383100791507 5.6293284906078255858 xy final -1.0431604256534314026e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047365533353071739842 15.009065497399710409 y final 0.034374748087157999676 8.6453038695908510647 z final 0.022494783383100791507 5.6293284906078255858 xy final -1.0431604256534314026e-08 xz final 0.0071766506052740918278 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047365533353071739842 15.009065497399710409 y final 0.034374748087157999676 8.6453038695908510647 z final 0.022494783383100791507 5.6293284906078255858 xy final -1.0431604256534314026e-08 xz final 0.0071766506052740918278 yz final 2.4233499891937223124e-09 remap Changing box ... triclinic box = (0.047365533 0.034366161 0.022489164) to (15.009065 8.6431442 5.6279222) with tilt (-1.0428998e-08 0.0071748578 2.4227446e-09) triclinic box = (0.047365533 0.034374748 0.022489164) to (15.009065 8.6453039 5.6279222) with tilt (-1.0428998e-08 0.0071748578 2.4227446e-09) triclinic box = (0.047365533 0.034374748 0.022494783) to (15.009065 8.6453039 5.6293285) with tilt (-1.0428998e-08 0.0071748578 2.4227446e-09) triclinic box = (0.047365533 0.034374748 0.022494783) to (15.009065 8.6453039 5.6293285) with tilt (-1.0431604e-08 0.0071748578 2.4227446e-09) triclinic box = (0.047365533 0.034374748 0.022494783) to (15.009065 8.6453039 5.6293285) with tilt (-1.0431604e-08 0.0071766506 2.4227446e-09) triclinic box = (0.047365533 0.034374748 0.022494783) to (15.009065 8.6453039 5.6293285) with tilt (-1.0431604e-08 0.0071766506 2.42335e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276216 estimated absolute RMS force accuracy = 1.6505555e-05 estimated relative force accuracy = 1.1462474e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.0058796796 -13.516718 -3057.1429 -1892.5448 -3797.5497 -0.0068046507 -724.08352 0.0059509752 -13.516718 -3057.1429 -1892.5448 -3797.5497 -0.0068046507 -724.08352 0.0059509752 Loop time of 6.92e-07 on 1 procs for 0 steps with 72 atoms 144.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159616 ave 159616 max 159616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159616 Ave neighs/atom = 2216.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047377365862028279764 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047377365862028279764 15.01281495168334601 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047377365862028279764 15.01281495168334601 y final 0.034383335333744845241 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047377365862028279764 15.01281495168334601 y final 0.034383335333744845241 8.6474635757786053603 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047377365862028279764 15.01281495168334601 y final 0.034383335333744845241 8.6474635757786053603 z final 0.022500402864335636993 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047377365862028279764 15.01281495168334601 y final 0.034383335333744845241 8.6474635757786053603 z final 0.022500402864335636993 5.6307347680224157926 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047377365862028279764 15.01281495168334601 y final 0.034383335333744845241 8.6474635757786053603 z final 0.022500402864335636993 5.6307347680224157926 xy final -1.0434210203138493805e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047377365862028279764 15.01281495168334601 y final 0.034383335333744845241 8.6474635757786053603 z final 0.022500402864335636993 5.6307347680224157926 xy final -1.0434210203138493805e-08 xz final 0.0071784434233118808374 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047377365862028279764 15.01281495168334601 y final 0.034383335333744845241 8.6474635757786053603 z final 0.022500402864335636993 5.6307347680224157926 xy final -1.0434210203138493805e-08 xz final 0.0071784434233118808374 yz final 2.4239553726534256522e-09 remap Changing box ... triclinic box = (0.047377366 0.034374748 0.022494783) to (15.012815 8.6453039 5.6293285) with tilt (-1.0431604e-08 0.0071766506 2.42335e-09) triclinic box = (0.047377366 0.034383335 0.022494783) to (15.012815 8.6474636 5.6293285) with tilt (-1.0431604e-08 0.0071766506 2.42335e-09) triclinic box = (0.047377366 0.034383335 0.022500403) to (15.012815 8.6474636 5.6307348) with tilt (-1.0431604e-08 0.0071766506 2.42335e-09) triclinic box = (0.047377366 0.034383335 0.022500403) to (15.012815 8.6474636 5.6307348) with tilt (-1.043421e-08 0.0071766506 2.42335e-09) triclinic box = (0.047377366 0.034383335 0.022500403) to (15.012815 8.6474636 5.6307348) with tilt (-1.043421e-08 0.0071784434 2.42335e-09) triclinic box = (0.047377366 0.034383335 0.022500403) to (15.012815 8.6474636 5.6307348) with tilt (-1.043421e-08 0.0071784434 2.4239554e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1827596 estimated absolute RMS force accuracy = 1.650427e-05 estimated relative force accuracy = 1.1461581e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.0078617134 -13.516697 -3980.6299 -2865.723 -4824.1215 0.0045836146 -723.6358 -0.0063678073 -13.516697 -3980.6299 -2865.723 -4824.1215 0.0045836146 -723.6358 -0.0063678073 Loop time of 9.12e-07 on 1 procs for 0 steps with 72 atoms 219.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159520 ave 159520 max 159520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159520 Ave neighs/atom = 2215.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047389198370984833564 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047389198370984833564 15.016564405966983387 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047389198370984833564 15.016564405966983387 y final 0.034391922580331697745 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047389198370984833564 15.016564405966983387 y final 0.034391922580331697745 8.6496232819663632085 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047389198370984833564 15.016564405966983387 y final 0.034391922580331697745 8.6496232819663632085 z final 0.022506022345570489418 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047389198370984833564 15.016564405966983387 y final 0.034391922580331697745 8.6496232819663632085 z final 0.022506022345570489418 5.6321410454370068877 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047389198370984833564 15.016564405966983387 y final 0.034391922580331697745 8.6496232819663632085 z final 0.022506022345570489418 5.6321410454370068877 xy final -1.043681614974267524e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047389198370984833564 15.016564405966983387 y final 0.034391922580331697745 8.6496232819663632085 z final 0.022506022345570489418 5.6321410454370068877 xy final -1.043681614974267524e-08 xz final 0.0071802362413496724491 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047389198370984833564 15.016564405966983387 y final 0.034391922580331697745 8.6496232819663632085 z final 0.022506022345570489418 5.6321410454370068877 xy final -1.043681614974267524e-08 xz final 0.0071802362413496724491 yz final 2.4245607561131298193e-09 remap Changing box ... triclinic box = (0.047389198 0.034383335 0.022500403) to (15.016564 8.6474636 5.6307348) with tilt (-1.043421e-08 0.0071784434 2.4239554e-09) triclinic box = (0.047389198 0.034391923 0.022500403) to (15.016564 8.6496233 5.6307348) with tilt (-1.043421e-08 0.0071784434 2.4239554e-09) triclinic box = (0.047389198 0.034391923 0.022506022) to (15.016564 8.6496233 5.632141) with tilt (-1.043421e-08 0.0071784434 2.4239554e-09) triclinic box = (0.047389198 0.034391923 0.022506022) to (15.016564 8.6496233 5.632141) with tilt (-1.0436816e-08 0.0071784434 2.4239554e-09) triclinic box = (0.047389198 0.034391923 0.022506022) to (15.016564 8.6496233 5.632141) with tilt (-1.0436816e-08 0.0071802362 2.4239554e-09) triclinic box = (0.047389198 0.034391923 0.022506022) to (15.016564 8.6496233 5.632141) with tilt (-1.0436816e-08 0.0071802362 2.4245608e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275704 estimated absolute RMS force accuracy = 1.6502988e-05 estimated relative force accuracy = 1.1460691e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.009827216 -13.516677 -4900.5331 -3835.8118 -5849.9862 0.00070809468 -724.02884 -0.0069610612 -13.516677 -4900.5331 -3835.8118 -5849.9862 0.00070809468 -724.02884 -0.0069610612 Loop time of 6.31e-07 on 1 procs for 0 steps with 72 atoms 158.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159464 ave 159464 max 159464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159464 Ave neighs/atom = 2214.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047401030879941394303 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047401030879941394303 15.02031386025062254 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047401030879941394303 15.02031386025062254 y final 0.034400509826918550249 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047401030879941394303 15.02031386025062254 y final 0.034400509826918550249 8.6517829881541210568 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047401030879941394303 15.02031386025062254 y final 0.034400509826918550249 8.6517829881541210568 z final 0.022511641826805341843 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047401030879941394303 15.02031386025062254 y final 0.034400509826918550249 8.6517829881541210568 z final 0.022511641826805341843 5.6335473228515988708 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047401030879941394303 15.02031386025062254 y final 0.034400509826918550249 8.6517829881541210568 z final 0.022511641826805341843 5.6335473228515988708 xy final -1.0439422096346856674e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047401030879941394303 15.02031386025062254 y final 0.034400509826918550249 8.6517829881541210568 z final 0.022511641826805341843 5.6335473228515988708 xy final -1.0439422096346856674e-08 xz final 0.0071820290593874631935 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047401030879941394303 15.02031386025062254 y final 0.034400509826918550249 8.6517829881541210568 z final 0.022511641826805341843 5.6335473228515988708 xy final -1.0439422096346856674e-08 xz final 0.0071820290593874631935 yz final 2.4251661395728335728e-09 remap Changing box ... triclinic box = (0.047401031 0.034391923 0.022506022) to (15.020314 8.6496233 5.632141) with tilt (-1.0436816e-08 0.0071802362 2.4245608e-09) triclinic box = (0.047401031 0.03440051 0.022506022) to (15.020314 8.651783 5.632141) with tilt (-1.0436816e-08 0.0071802362 2.4245608e-09) triclinic box = (0.047401031 0.03440051 0.022511642) to (15.020314 8.651783 5.6335473) with tilt (-1.0436816e-08 0.0071802362 2.4245608e-09) triclinic box = (0.047401031 0.03440051 0.022511642) to (15.020314 8.651783 5.6335473) with tilt (-1.0439422e-08 0.0071802362 2.4245608e-09) triclinic box = (0.047401031 0.03440051 0.022511642) to (15.020314 8.651783 5.6335473) with tilt (-1.0439422e-08 0.0071820291 2.4245608e-09) triclinic box = (0.047401031 0.03440051 0.022511642) to (15.020314 8.651783 5.6335473) with tilt (-1.0439422e-08 0.0071820291 2.4251661e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275448 estimated absolute RMS force accuracy = 1.6501711e-05 estimated relative force accuracy = 1.1459804e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.011785417 -13.516652 -5819.6596 -4804.3699 -6870.503 -0.0040963965 -723.63315 0.00066736228 -13.516652 -5819.6596 -4804.3699 -6870.503 -0.0040963965 -723.63315 0.00066736228 Loop time of 9.42e-07 on 1 procs for 0 steps with 72 atoms 318.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.42e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159448 ave 159448 max 159448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159448 Ave neighs/atom = 2214.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047412863388897934225 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047412863388897934225 15.02406331453425814 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047412863388897934225 15.02406331453425814 y final 0.034409097073505388875 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047412863388897934225 15.02406331453425814 y final 0.034409097073505388875 8.6539426943418771287 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047412863388897934225 15.02406331453425814 y final 0.034409097073505388875 8.6539426943418771287 z final 0.022517261308040187329 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047412863388897934225 15.02406331453425814 y final 0.034409097073505388875 8.6539426943418771287 z final 0.022517261308040187329 5.6349536002661890777 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047412863388897934225 15.02406331453425814 y final 0.034409097073505388875 8.6539426943418771287 z final 0.022517261308040187329 5.6349536002661890777 xy final -1.0442028042951034799e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047412863388897934225 15.02406331453425814 y final 0.034409097073505388875 8.6539426943418771287 z final 0.022517261308040187329 5.6349536002661890777 xy final -1.0442028042951034799e-08 xz final 0.0071838218774252522031 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047412863388897934225 15.02406331453425814 y final 0.034409097073505388875 8.6539426943418771287 z final 0.022517261308040187329 5.6349536002661890777 xy final -1.0442028042951034799e-08 xz final 0.0071838218774252522031 yz final 2.4257715230325369126e-09 remap Changing box ... triclinic box = (0.047412863 0.03440051 0.022511642) to (15.024063 8.651783 5.6335473) with tilt (-1.0439422e-08 0.0071820291 2.4251661e-09) triclinic box = (0.047412863 0.034409097 0.022511642) to (15.024063 8.6539427 5.6335473) with tilt (-1.0439422e-08 0.0071820291 2.4251661e-09) triclinic box = (0.047412863 0.034409097 0.022517261) to (15.024063 8.6539427 5.6349536) with tilt (-1.0439422e-08 0.0071820291 2.4251661e-09) triclinic box = (0.047412863 0.034409097 0.022517261) to (15.024063 8.6539427 5.6349536) with tilt (-1.0442028e-08 0.0071820291 2.4251661e-09) triclinic box = (0.047412863 0.034409097 0.022517261) to (15.024063 8.6539427 5.6349536) with tilt (-1.0442028e-08 0.0071838219 2.4251661e-09) triclinic box = (0.047412863 0.034409097 0.022517261) to (15.024063 8.6539427 5.6349536) with tilt (-1.0442028e-08 0.0071838219 2.4257715e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275192 estimated absolute RMS force accuracy = 1.6500437e-05 estimated relative force accuracy = 1.145892e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.013748648 -13.516622 -6734.4265 -5768.5737 -7887.862 -0.0062142849 -723.52233 0.0032610028 -13.516622 -6734.4265 -5768.5737 -7887.862 -0.0062142849 -723.52233 0.0032610028 Loop time of 7.32e-07 on 1 procs for 0 steps with 72 atoms 136.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159384 ave 159384 max 159384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159384 Ave neighs/atom = 2213.6667 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 0.047424695897854488025 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047424695897854488025 15.027812768817895517 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047424695897854488025 15.027812768817895517 y final 0.034417684320092241379 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047424695897854488025 15.027812768817895517 y final 0.034417684320092241379 8.656102400529634977 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047424695897854488025 15.027812768817895517 y final 0.034417684320092241379 8.656102400529634977 z final 0.022522880789275036284 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047424695897854488025 15.027812768817895517 y final 0.034417684320092241379 8.656102400529634977 z final 0.022522880789275036284 5.6363598776807801727 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047424695897854488025 15.027812768817895517 y final 0.034417684320092241379 8.656102400529634977 z final 0.022522880789275036284 5.6363598776807801727 xy final -1.0444633989555216234e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047424695897854488025 15.027812768817895517 y final 0.034417684320092241379 8.656102400529634977 z final 0.022522880789275036284 5.6363598776807801727 xy final -1.0444633989555216234e-08 xz final 0.0071856146954630429474 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047424695897854488025 15.027812768817895517 y final 0.034417684320092241379 8.656102400529634977 z final 0.022522880789275036284 5.6363598776807801727 xy final -1.0444633989555216234e-08 xz final 0.0071856146954630429474 yz final 2.4263769064922406661e-09 remap Changing box ... triclinic box = (0.047424696 0.034409097 0.022517261) to (15.027813 8.6539427 5.6349536) with tilt (-1.0442028e-08 0.0071838219 2.4257715e-09) triclinic box = (0.047424696 0.034417684 0.022517261) to (15.027813 8.6561024 5.6349536) with tilt (-1.0442028e-08 0.0071838219 2.4257715e-09) triclinic box = (0.047424696 0.034417684 0.022522881) to (15.027813 8.6561024 5.6363599) with tilt (-1.0442028e-08 0.0071838219 2.4257715e-09) triclinic box = (0.047424696 0.034417684 0.022522881) to (15.027813 8.6561024 5.6363599) with tilt (-1.0444634e-08 0.0071838219 2.4257715e-09) triclinic box = (0.047424696 0.034417684 0.022522881) to (15.027813 8.6561024 5.6363599) with tilt (-1.0444634e-08 0.0071856147 2.4257715e-09) triclinic box = (0.047424696 0.034417684 0.022522881) to (15.027813 8.6561024 5.6363599) with tilt (-1.0444634e-08 0.0071856147 2.4263769e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274936 estimated absolute RMS force accuracy = 1.6499168e-05 estimated relative force accuracy = 1.1458038e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.015705586 -13.516586 -7646.9895 -6728.9766 -8902.7512 -0.0023523238 -722.89449 0.00070532483 -13.516586 -7646.9895 -6728.9766 -8902.7512 -0.0023523238 -722.89449 0.00070532483 Loop time of 8.92e-07 on 1 procs for 0 steps with 72 atoms 224.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159288 ave 159288 max 159288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159288 Ave neighs/atom = 2212.3333 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 0.047436528406811041825 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047436528406811041825 15.03156222310153467 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047436528406811041825 15.03156222310153467 y final 0.034426271566679093883 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047436528406811041825 15.03156222310153467 y final 0.034426271566679093883 8.6582621067173928253 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047436528406811041825 15.03156222310153467 y final 0.034426271566679093883 8.6582621067173928253 z final 0.022528500270509888709 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047436528406811041825 15.03156222310153467 y final 0.034426271566679093883 8.6582621067173928253 z final 0.022528500270509888709 5.6377661550953721559 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047436528406811041825 15.03156222310153467 y final 0.034426271566679093883 8.6582621067173928253 z final 0.022528500270509888709 5.6377661550953721559 xy final -1.0447239936159397668e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047436528406811041825 15.03156222310153467 y final 0.034426271566679093883 8.6582621067173928253 z final 0.022528500270509888709 5.6377661550953721559 xy final -1.0447239936159397668e-08 xz final 0.0071874075135008336918 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047436528406811041825 15.03156222310153467 y final 0.034426271566679093883 8.6582621067173928253 z final 0.022528500270509888709 5.6377661550953721559 xy final -1.0447239936159397668e-08 xz final 0.0071874075135008336918 yz final 2.4269822899519444196e-09 remap Changing box ... triclinic box = (0.047436528 0.034417684 0.022522881) to (15.031562 8.6561024 5.6363599) with tilt (-1.0444634e-08 0.0071856147 2.4263769e-09) triclinic box = (0.047436528 0.034426272 0.022522881) to (15.031562 8.6582621 5.6363599) with tilt (-1.0444634e-08 0.0071856147 2.4263769e-09) triclinic box = (0.047436528 0.034426272 0.0225285) to (15.031562 8.6582621 5.6377662) with tilt (-1.0444634e-08 0.0071856147 2.4263769e-09) triclinic box = (0.047436528 0.034426272 0.0225285) to (15.031562 8.6582621 5.6377662) with tilt (-1.044724e-08 0.0071856147 2.4263769e-09) triclinic box = (0.047436528 0.034426272 0.0225285) to (15.031562 8.6582621 5.6377662) with tilt (-1.044724e-08 0.0071874075 2.4263769e-09) triclinic box = (0.047436528 0.034426272 0.0225285) to (15.031562 8.6582621 5.6377662) with tilt (-1.044724e-08 0.0071874075 2.4269823e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1827468 estimated absolute RMS force accuracy = 1.6497902e-05 estimated relative force accuracy = 1.1457159e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.017653718 -13.516549 -8556.9376 -7689.3187 -9914.2223 0.0058724626 -722.9266 0.0047889291 -13.516549 -8556.9376 -7689.3187 -9914.2223 0.0058724626 -722.9266 0.0047889291 Loop time of 7.61e-07 on 1 procs for 0 steps with 72 atoms 262.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159224 ave 159224 max 159224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159224 Ave neighs/atom = 2211.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047448360915767588686 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047448360915767588686 15.03531167738517027 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047448360915767588686 15.03531167738517027 y final 0.034434858813265939448 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047448360915767588686 15.03531167738517027 y final 0.034434858813265939448 8.6604218129051471209 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047448360915767588686 15.03531167738517027 y final 0.034434858813265939448 8.6604218129051471209 z final 0.022534119751744734195 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047448360915767588686 15.03531167738517027 y final 0.034434858813265939448 8.6604218129051471209 z final 0.022534119751744734195 5.6391724325099623627 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047448360915767588686 15.03531167738517027 y final 0.034434858813265939448 8.6604218129051471209 z final 0.022534119751744734195 5.6391724325099623627 xy final -1.0449845882763577448e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047448360915767588686 15.03531167738517027 y final 0.034434858813265939448 8.6604218129051471209 z final 0.022534119751744734195 5.6391724325099623627 xy final -1.0449845882763577448e-08 xz final 0.0071892003315386227014 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047448360915767588686 15.03531167738517027 y final 0.034434858813265939448 8.6604218129051471209 z final 0.022534119751744734195 5.6391724325099623627 xy final -1.0449845882763577448e-08 xz final 0.0071892003315386227014 yz final 2.4275876734116477595e-09 remap Changing box ... triclinic box = (0.047448361 0.034426272 0.0225285) to (15.035312 8.6582621 5.6377662) with tilt (-1.044724e-08 0.0071874075 2.4269823e-09) triclinic box = (0.047448361 0.034434859 0.0225285) to (15.035312 8.6604218 5.6377662) with tilt (-1.044724e-08 0.0071874075 2.4269823e-09) triclinic box = (0.047448361 0.034434859 0.02253412) to (15.035312 8.6604218 5.6391724) with tilt (-1.044724e-08 0.0071874075 2.4269823e-09) triclinic box = (0.047448361 0.034434859 0.02253412) to (15.035312 8.6604218 5.6391724) with tilt (-1.0449846e-08 0.0071874075 2.4269823e-09) triclinic box = (0.047448361 0.034434859 0.02253412) to (15.035312 8.6604218 5.6391724) with tilt (-1.0449846e-08 0.0071892003 2.4269823e-09) triclinic box = (0.047448361 0.034434859 0.02253412) to (15.035312 8.6604218 5.6391724) with tilt (-1.0449846e-08 0.0071892003 2.4275877e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274424 estimated absolute RMS force accuracy = 1.6496641e-05 estimated relative force accuracy = 1.1456283e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.019595299 -13.516504 -9463.8819 -8644.9826 -10921.736 -0.0016794758 -722.92623 0.0039991405 -13.516504 -9463.8819 -8644.9826 -10921.736 -0.0016794758 -722.92623 0.0039991405 Loop time of 7.11e-07 on 1 procs for 0 steps with 72 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159200 ave 159200 max 159200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159200 Ave neighs/atom = 2211.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047460193424724142486 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047460193424724142486 15.039061131668807647 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047460193424724142486 15.039061131668807647 y final 0.034443446059852791952 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047460193424724142486 15.039061131668807647 y final 0.034443446059852791952 8.6625815190929049692 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047460193424724142486 15.039061131668807647 y final 0.034443446059852791952 8.6625815190929049692 z final 0.022539739232979586619 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047460193424724142486 15.039061131668807647 y final 0.034443446059852791952 8.6625815190929049692 z final 0.022539739232979586619 5.6405787099245534577 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047460193424724142486 15.039061131668807647 y final 0.034443446059852791952 8.6625815190929049692 z final 0.022539739232979586619 5.6405787099245534577 xy final -1.0452451829367758882e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047460193424724142486 15.039061131668807647 y final 0.034443446059852791952 8.6625815190929049692 z final 0.022539739232979586619 5.6405787099245534577 xy final -1.0452451829367758882e-08 xz final 0.0071909931495764134457 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047460193424724142486 15.039061131668807647 y final 0.034443446059852791952 8.6625815190929049692 z final 0.022539739232979586619 5.6405787099245534577 xy final -1.0452451829367758882e-08 xz final 0.0071909931495764134457 yz final 2.4281930568713519265e-09 remap Changing box ... triclinic box = (0.047460193 0.034434859 0.02253412) to (15.039061 8.6604218 5.6391724) with tilt (-1.0449846e-08 0.0071892003 2.4275877e-09) triclinic box = (0.047460193 0.034443446 0.02253412) to (15.039061 8.6625815 5.6391724) with tilt (-1.0449846e-08 0.0071892003 2.4275877e-09) triclinic box = (0.047460193 0.034443446 0.022539739) to (15.039061 8.6625815 5.6405787) with tilt (-1.0449846e-08 0.0071892003 2.4275877e-09) triclinic box = (0.047460193 0.034443446 0.022539739) to (15.039061 8.6625815 5.6405787) with tilt (-1.0452452e-08 0.0071892003 2.4275877e-09) triclinic box = (0.047460193 0.034443446 0.022539739) to (15.039061 8.6625815 5.6405787) with tilt (-1.0452452e-08 0.0071909931 2.4275877e-09) triclinic box = (0.047460193 0.034443446 0.022539739) to (15.039061 8.6625815 5.6405787) with tilt (-1.0452452e-08 0.0071909931 2.4281931e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274168 estimated absolute RMS force accuracy = 1.6495383e-05 estimated relative force accuracy = 1.145541e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.021538276 -13.51646 -10367.048 -9597.911 -11928.299 -0.0048321433 -722.01879 0.0041736216 -13.51646 -10367.048 -9597.911 -11928.299 -0.0048321433 -722.01879 0.0041736216 Loop time of 7.92e-07 on 1 procs for 0 steps with 72 atoms 252.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159152 ave 159152 max 159152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159152 Ave neighs/atom = 2210.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047472025933680689347 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047472025933680689347 15.042810585952443247 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047472025933680689347 15.042810585952443247 y final 0.034452033306439637517 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047472025933680689347 15.042810585952443247 y final 0.034452033306439637517 8.6647412252806610411 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047472025933680689347 15.042810585952443247 y final 0.034452033306439637517 8.6647412252806610411 z final 0.022545358714214432105 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047472025933680689347 15.042810585952443247 y final 0.034452033306439637517 8.6647412252806610411 z final 0.022545358714214432105 5.6419849873391436645 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047472025933680689347 15.042810585952443247 y final 0.034452033306439637517 8.6647412252806610411 z final 0.022545358714214432105 5.6419849873391436645 xy final -1.0455057775971937007e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047472025933680689347 15.042810585952443247 y final 0.034452033306439637517 8.6647412252806610411 z final 0.022545358714214432105 5.6419849873391436645 xy final -1.0455057775971937007e-08 xz final 0.0071927859676142024553 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047472025933680689347 15.042810585952443247 y final 0.034452033306439637517 8.6647412252806610411 z final 0.022545358714214432105 5.6419849873391436645 xy final -1.0455057775971937007e-08 xz final 0.0071927859676142024553 yz final 2.4287984403310548528e-09 remap Changing box ... triclinic box = (0.047472026 0.034443446 0.022539739) to (15.042811 8.6625815 5.6405787) with tilt (-1.0452452e-08 0.0071909931 2.4281931e-09) triclinic box = (0.047472026 0.034452033 0.022539739) to (15.042811 8.6647412 5.6405787) with tilt (-1.0452452e-08 0.0071909931 2.4281931e-09) triclinic box = (0.047472026 0.034452033 0.022545359) to (15.042811 8.6647412 5.641985) with tilt (-1.0452452e-08 0.0071909931 2.4281931e-09) triclinic box = (0.047472026 0.034452033 0.022545359) to (15.042811 8.6647412 5.641985) with tilt (-1.0455058e-08 0.0071909931 2.4281931e-09) triclinic box = (0.047472026 0.034452033 0.022545359) to (15.042811 8.6647412 5.641985) with tilt (-1.0455058e-08 0.007192786 2.4281931e-09) triclinic box = (0.047472026 0.034452033 0.022545359) to (15.042811 8.6647412 5.641985) with tilt (-1.0455058e-08 0.007192786 2.4287984e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273912 estimated absolute RMS force accuracy = 1.649413e-05 estimated relative force accuracy = 1.1454539e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.023471123 -13.516406 -11268.317 -10547.827 -12930.554 -0.00028792363 -722.24505 0.005785076 -13.516406 -11268.317 -10547.827 -12930.554 -0.00028792363 -722.24505 0.005785076 Loop time of 7.01e-07 on 1 procs for 0 steps with 72 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159112 ave 159112 max 159112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159112 Ave neighs/atom = 2209.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047483858442637243147 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047483858442637243147 15.046560040236080624 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047483858442637243147 15.046560040236080624 y final 0.034460620553026490021 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047483858442637243147 15.046560040236080624 y final 0.034460620553026490021 8.6669009314684188894 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047483858442637243147 15.046560040236080624 y final 0.034460620553026490021 8.6669009314684188894 z final 0.022550978195449281061 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047483858442637243147 15.046560040236080624 y final 0.034460620553026490021 8.6669009314684188894 z final 0.022550978195449281061 5.6433912647537356477 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047483858442637243147 15.046560040236080624 y final 0.034460620553026490021 8.6669009314684188894 z final 0.022550978195449281061 5.6433912647537356477 xy final -1.0457663722576118442e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047483858442637243147 15.046560040236080624 y final 0.034460620553026490021 8.6669009314684188894 z final 0.022550978195449281061 5.6433912647537356477 xy final -1.0457663722576118442e-08 xz final 0.0071945787856519931996 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047483858442637243147 15.046560040236080624 y final 0.034460620553026490021 8.6669009314684188894 z final 0.022550978195449281061 5.6433912647537356477 xy final -1.0457663722576118442e-08 xz final 0.0071945787856519931996 yz final 2.4294038237907590199e-09 remap Changing box ... triclinic box = (0.047483858 0.034452033 0.022545359) to (15.04656 8.6647412 5.641985) with tilt (-1.0455058e-08 0.007192786 2.4287984e-09) triclinic box = (0.047483858 0.034460621 0.022545359) to (15.04656 8.6669009 5.641985) with tilt (-1.0455058e-08 0.007192786 2.4287984e-09) triclinic box = (0.047483858 0.034460621 0.022550978) to (15.04656 8.6669009 5.6433913) with tilt (-1.0455058e-08 0.007192786 2.4287984e-09) triclinic box = (0.047483858 0.034460621 0.022550978) to (15.04656 8.6669009 5.6433913) with tilt (-1.0457664e-08 0.007192786 2.4287984e-09) triclinic box = (0.047483858 0.034460621 0.022550978) to (15.04656 8.6669009 5.6433913) with tilt (-1.0457664e-08 0.0071945788 2.4287984e-09) triclinic box = (0.047483858 0.034460621 0.022550978) to (15.04656 8.6669009 5.6433913) with tilt (-1.0457664e-08 0.0071945788 2.4294038e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273656 estimated absolute RMS force accuracy = 1.6492881e-05 estimated relative force accuracy = 1.1453672e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.025401325 -13.516348 -12165.867 -11496.003 -13928.385 0.0023925689 -722.26692 0.0090650399 -13.516348 -12165.867 -11496.003 -13928.385 0.0023925689 -722.26692 0.0090650399 Loop time of 1.033e-06 on 1 procs for 0 steps with 72 atoms 193.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.033e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159036 ave 159036 max 159036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159036 Ave neighs/atom = 2208.8333 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 0.047495690951593796947 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047495690951593796947 15.050309494519719777 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047495690951593796947 15.050309494519719777 y final 0.034469207799613342524 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047495690951593796947 15.050309494519719777 y final 0.034469207799613342524 8.6690606376561767377 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047495690951593796947 15.050309494519719777 y final 0.034469207799613342524 8.6690606376561767377 z final 0.022556597676684133486 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047495690951593796947 15.050309494519719777 y final 0.034469207799613342524 8.6690606376561767377 z final 0.022556597676684133486 5.6447975421683267427 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047495690951593796947 15.050309494519719777 y final 0.034469207799613342524 8.6690606376561767377 z final 0.022556597676684133486 5.6447975421683267427 xy final -1.0460269669180299876e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047495690951593796947 15.050309494519719777 y final 0.034469207799613342524 8.6690606376561767377 z final 0.022556597676684133486 5.6447975421683267427 xy final -1.0460269669180299876e-08 xz final 0.007196371603689783944 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047495690951593796947 15.050309494519719777 y final 0.034469207799613342524 8.6690606376561767377 z final 0.022556597676684133486 5.6447975421683267427 xy final -1.0460269669180299876e-08 xz final 0.007196371603689783944 yz final 2.4300092072504627734e-09 remap Changing box ... triclinic box = (0.047495691 0.034460621 0.022550978) to (15.050309 8.6669009 5.6433913) with tilt (-1.0457664e-08 0.0071945788 2.4294038e-09) triclinic box = (0.047495691 0.034469208 0.022550978) to (15.050309 8.6690606 5.6433913) with tilt (-1.0457664e-08 0.0071945788 2.4294038e-09) triclinic box = (0.047495691 0.034469208 0.022556598) to (15.050309 8.6690606 5.6447975) with tilt (-1.0457664e-08 0.0071945788 2.4294038e-09) triclinic box = (0.047495691 0.034469208 0.022556598) to (15.050309 8.6690606 5.6447975) with tilt (-1.046027e-08 0.0071945788 2.4294038e-09) triclinic box = (0.047495691 0.034469208 0.022556598) to (15.050309 8.6690606 5.6447975) with tilt (-1.046027e-08 0.0071963716 2.4294038e-09) triclinic box = (0.047495691 0.034469208 0.022556598) to (15.050309 8.6690606 5.6447975) with tilt (-1.046027e-08 0.0071963716 2.4300092e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273401 estimated absolute RMS force accuracy = 1.6491636e-05 estimated relative force accuracy = 1.1452807e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.027323593 -13.516287 -13060.417 -12439.552 -14924.167 0.0043776346 -722.01969 0.0011288892 -13.516287 -13060.417 -12439.552 -14924.167 0.0043776346 -722.01969 0.0011288892 Loop time of 7.02e-07 on 1 procs for 0 steps with 72 atoms 142.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158884 ave 158884 max 158884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158884 Ave neighs/atom = 2206.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047507523460550336869 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047507523460550336869 15.054058948803355378 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047507523460550336869 15.054058948803355378 y final 0.034477795046200188089 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047507523460550336869 15.054058948803355378 y final 0.034477795046200188089 8.6712203438439328096 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047507523460550336869 15.054058948803355378 y final 0.034477795046200188089 8.6712203438439328096 z final 0.022562217157918978971 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047507523460550336869 15.054058948803355378 y final 0.034477795046200188089 8.6712203438439328096 z final 0.022562217157918978971 5.6462038195829169496 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047507523460550336869 15.054058948803355378 y final 0.034477795046200188089 8.6712203438439328096 z final 0.022562217157918978971 5.6462038195829169496 xy final -1.0462875615784479656e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047507523460550336869 15.054058948803355378 y final 0.034477795046200188089 8.6712203438439328096 z final 0.022562217157918978971 5.6462038195829169496 xy final -1.0462875615784479656e-08 xz final 0.007198164421727573821 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047507523460550336869 15.054058948803355378 y final 0.034477795046200188089 8.6712203438439328096 z final 0.022562217157918978971 5.6462038195829169496 xy final -1.0462875615784479656e-08 xz final 0.007198164421727573821 yz final 2.4306145907101661132e-09 remap Changing box ... triclinic box = (0.047507523 0.034469208 0.022556598) to (15.054059 8.6690606 5.6447975) with tilt (-1.046027e-08 0.0071963716 2.4300092e-09) triclinic box = (0.047507523 0.034477795 0.022556598) to (15.054059 8.6712203 5.6447975) with tilt (-1.046027e-08 0.0071963716 2.4300092e-09) triclinic box = (0.047507523 0.034477795 0.022562217) to (15.054059 8.6712203 5.6462038) with tilt (-1.046027e-08 0.0071963716 2.4300092e-09) triclinic box = (0.047507523 0.034477795 0.022562217) to (15.054059 8.6712203 5.6462038) with tilt (-1.0462876e-08 0.0071963716 2.4300092e-09) triclinic box = (0.047507523 0.034477795 0.022562217) to (15.054059 8.6712203 5.6462038) with tilt (-1.0462876e-08 0.0071981644 2.4300092e-09) triclinic box = (0.047507523 0.034477795 0.022562217) to (15.054059 8.6712203 5.6462038) with tilt (-1.0462876e-08 0.0071981644 2.4306146e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273145 estimated absolute RMS force accuracy = 1.6490395e-05 estimated relative force accuracy = 1.1451946e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.029249745 -13.516224 -13953.021 -13380.148 -15917.426 -0.011339254 -721.04789 0.005792785 -13.516224 -13953.021 -13380.148 -15917.426 -0.011339254 -721.04789 0.005792785 Loop time of 7.12e-07 on 1 procs for 0 steps with 72 atoms 140.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.12e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158820 ave 158820 max 158820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158820 Ave neighs/atom = 2205.8333 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 0.047519355969506890669 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047519355969506890669 15.057808403086992755 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047519355969506890669 15.057808403086992755 y final 0.034486382292787040593 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047519355969506890669 15.057808403086992755 y final 0.034486382292787040593 8.6733800500316888815 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047519355969506890669 15.057808403086992755 y final 0.034486382292787040593 8.6733800500316888815 z final 0.022567836639153831396 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047519355969506890669 15.057808403086992755 y final 0.034486382292787040593 8.6733800500316888815 z final 0.022567836639153831396 5.6476100969975089328 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047519355969506890669 15.057808403086992755 y final 0.034486382292787040593 8.6733800500316888815 z final 0.022567836639153831396 5.6476100969975089328 xy final -1.0465481562388659436e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047519355969506890669 15.057808403086992755 y final 0.034486382292787040593 8.6733800500316888815 z final 0.022567836639153831396 5.6476100969975089328 xy final -1.0465481562388659436e-08 xz final 0.0071999572397653645653 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047519355969506890669 15.057808403086992755 y final 0.034486382292787040593 8.6733800500316888815 z final 0.022567836639153831396 5.6476100969975089328 xy final -1.0465481562388659436e-08 xz final 0.0071999572397653645653 yz final 2.4312199741698698667e-09 remap Changing box ... triclinic box = (0.047519356 0.034477795 0.022562217) to (15.057808 8.6712203 5.6462038) with tilt (-1.0462876e-08 0.0071981644 2.4306146e-09) triclinic box = (0.047519356 0.034486382 0.022562217) to (15.057808 8.6733801 5.6462038) with tilt (-1.0462876e-08 0.0071981644 2.4306146e-09) triclinic box = (0.047519356 0.034486382 0.022567837) to (15.057808 8.6733801 5.6476101) with tilt (-1.0462876e-08 0.0071981644 2.4306146e-09) triclinic box = (0.047519356 0.034486382 0.022567837) to (15.057808 8.6733801 5.6476101) with tilt (-1.0465482e-08 0.0071981644 2.4306146e-09) triclinic box = (0.047519356 0.034486382 0.022567837) to (15.057808 8.6733801 5.6476101) with tilt (-1.0465482e-08 0.0071999572 2.4306146e-09) triclinic box = (0.047519356 0.034486382 0.022567837) to (15.057808 8.6733801 5.6476101) with tilt (-1.0465482e-08 0.0071999572 2.43122e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1827289 estimated absolute RMS force accuracy = 1.6489159e-05 estimated relative force accuracy = 1.1451087e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.031168331 -13.516149 -14843.969 -14318.905 -16906.435 -0.0025133004 -721.48885 -0.00067865403 -13.516149 -14843.969 -14318.905 -16906.435 -0.0025133004 -721.48885 -0.00067865403 Loop time of 1.012e-06 on 1 procs for 0 steps with 72 atoms 296.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.012e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158764 ave 158764 max 158764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158764 Ave neighs/atom = 2205.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047531188478463451408 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047531188478463451408 15.061557857370631908 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047531188478463451408 15.061557857370631908 y final 0.034494969539373893097 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047531188478463451408 15.061557857370631908 y final 0.034494969539373893097 8.6755397562194467298 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047531188478463451408 15.061557857370631908 y final 0.034494969539373893097 8.6755397562194467298 z final 0.022573456120388680352 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047531188478463451408 15.061557857370631908 y final 0.034494969539373893097 8.6755397562194467298 z final 0.022573456120388680352 5.6490163744121000278 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047531188478463451408 15.061557857370631908 y final 0.034494969539373893097 8.6755397562194467298 z final 0.022573456120388680352 5.6490163744121000278 xy final -1.046808750899284087e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047531188478463451408 15.061557857370631908 y final 0.034494969539373893097 8.6755397562194467298 z final 0.022573456120388680352 5.6490163744121000278 xy final -1.046808750899284087e-08 xz final 0.0072017500578031553096 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047531188478463451408 15.061557857370631908 y final 0.034494969539373893097 8.6755397562194467298 z final 0.022573456120388680352 5.6490163744121000278 xy final -1.046808750899284087e-08 xz final 0.0072017500578031553096 yz final 2.4318253576295736202e-09 remap Changing box ... triclinic box = (0.047531188 0.034486382 0.022567837) to (15.061558 8.6733801 5.6476101) with tilt (-1.0465482e-08 0.0071999572 2.43122e-09) triclinic box = (0.047531188 0.03449497 0.022567837) to (15.061558 8.6755398 5.6476101) with tilt (-1.0465482e-08 0.0071999572 2.43122e-09) triclinic box = (0.047531188 0.03449497 0.022573456) to (15.061558 8.6755398 5.6490164) with tilt (-1.0465482e-08 0.0071999572 2.43122e-09) triclinic box = (0.047531188 0.03449497 0.022573456) to (15.061558 8.6755398 5.6490164) with tilt (-1.0468088e-08 0.0071999572 2.43122e-09) triclinic box = (0.047531188 0.03449497 0.022573456) to (15.061558 8.6755398 5.6490164) with tilt (-1.0468088e-08 0.0072017501 2.43122e-09) triclinic box = (0.047531188 0.03449497 0.022573456) to (15.061558 8.6755398 5.6490164) with tilt (-1.0468088e-08 0.0072017501 2.4318254e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272634 estimated absolute RMS force accuracy = 1.6487926e-05 estimated relative force accuracy = 1.1450231e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.033078623 -13.516073 -15729.505 -15254.055 -17892.493 -0.0020994839 -721.70713 0.0037070996 -13.516073 -15729.505 -15254.055 -17892.493 -0.0020994839 -721.70713 0.0037070996 Loop time of 8.71e-07 on 1 procs for 0 steps with 72 atoms 229.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.71e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158660 ave 158660 max 158660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158660 Ave neighs/atom = 2203.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04754302098741999133 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04754302098741999133 15.065307311654267508 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04754302098741999133 15.065307311654267508 y final 0.034503556785960738662 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04754302098741999133 15.065307311654267508 y final 0.034503556785960738662 8.6776994624072028017 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04754302098741999133 15.065307311654267508 y final 0.034503556785960738662 8.6776994624072028017 z final 0.022579075601623525837 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04754302098741999133 15.065307311654267508 y final 0.034503556785960738662 8.6776994624072028017 z final 0.022579075601623525837 5.6504226518266902346 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04754302098741999133 15.065307311654267508 y final 0.034503556785960738662 8.6776994624072028017 z final 0.022579075601623525837 5.6504226518266902346 xy final -1.047069345559702065e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04754302098741999133 15.065307311654267508 y final 0.034503556785960738662 8.6776994624072028017 z final 0.022579075601623525837 5.6504226518266902346 xy final -1.047069345559702065e-08 xz final 0.0072035428758409443192 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04754302098741999133 15.065307311654267508 y final 0.034503556785960738662 8.6776994624072028017 z final 0.022579075601623525837 5.6504226518266902346 xy final -1.047069345559702065e-08 xz final 0.0072035428758409443192 yz final 2.4324307410892769601e-09 remap Changing box ... triclinic box = (0.047543021 0.03449497 0.022573456) to (15.065307 8.6755398 5.6490164) with tilt (-1.0468088e-08 0.0072017501 2.4318254e-09) triclinic box = (0.047543021 0.034503557 0.022573456) to (15.065307 8.6776995 5.6490164) with tilt (-1.0468088e-08 0.0072017501 2.4318254e-09) triclinic box = (0.047543021 0.034503557 0.022579076) to (15.065307 8.6776995 5.6504227) with tilt (-1.0468088e-08 0.0072017501 2.4318254e-09) triclinic box = (0.047543021 0.034503557 0.022579076) to (15.065307 8.6776995 5.6504227) with tilt (-1.0470693e-08 0.0072017501 2.4318254e-09) triclinic box = (0.047543021 0.034503557 0.022579076) to (15.065307 8.6776995 5.6504227) with tilt (-1.0470693e-08 0.0072035429 2.4318254e-09) triclinic box = (0.047543021 0.034503557 0.022579076) to (15.065307 8.6776995 5.6504227) with tilt (-1.0470693e-08 0.0072035429 2.4324307e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272379 estimated absolute RMS force accuracy = 1.6486699e-05 estimated relative force accuracy = 1.1449378e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.034981173 -13.515998 -16614.758 -16187.774 -18876.739 -0.004312199 -721.56085 0.0090339235 -13.515998 -16614.758 -16187.774 -18876.739 -0.004312199 -721.56085 0.0090339235 Loop time of 8.92e-07 on 1 procs for 0 steps with 72 atoms 224.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158484 ave 158484 max 158484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158484 Ave neighs/atom = 2201.1667 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 0.04755485349637654513 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04755485349637654513 15.069056765937904885 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04755485349637654513 15.069056765937904885 y final 0.034512144032547591166 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04755485349637654513 15.069056765937904885 y final 0.034512144032547591166 8.67985916859496065 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04755485349637654513 15.069056765937904885 y final 0.034512144032547591166 8.67985916859496065 z final 0.022584695082858378262 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04755485349637654513 15.069056765937904885 y final 0.034512144032547591166 8.67985916859496065 z final 0.022584695082858378262 5.6518289292412813296 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04755485349637654513 15.069056765937904885 y final 0.034512144032547591166 8.67985916859496065 z final 0.022584695082858378262 5.6518289292412813296 xy final -1.0473299402201202084e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04755485349637654513 15.069056765937904885 y final 0.034512144032547591166 8.67985916859496065 z final 0.022584695082858378262 5.6518289292412813296 xy final -1.0473299402201202084e-08 xz final 0.0072053356938787350636 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04755485349637654513 15.069056765937904885 y final 0.034512144032547591166 8.67985916859496065 z final 0.022584695082858378262 5.6518289292412813296 xy final -1.0473299402201202084e-08 xz final 0.0072053356938787350636 yz final 2.4330361245489811271e-09 remap Changing box ... triclinic box = (0.047554853 0.034503557 0.022579076) to (15.069057 8.6776995 5.6504227) with tilt (-1.0470693e-08 0.0072035429 2.4324307e-09) triclinic box = (0.047554853 0.034512144 0.022579076) to (15.069057 8.6798592 5.6504227) with tilt (-1.0470693e-08 0.0072035429 2.4324307e-09) triclinic box = (0.047554853 0.034512144 0.022584695) to (15.069057 8.6798592 5.6518289) with tilt (-1.0470693e-08 0.0072035429 2.4324307e-09) triclinic box = (0.047554853 0.034512144 0.022584695) to (15.069057 8.6798592 5.6518289) with tilt (-1.0473299e-08 0.0072035429 2.4324307e-09) triclinic box = (0.047554853 0.034512144 0.022584695) to (15.069057 8.6798592 5.6518289) with tilt (-1.0473299e-08 0.0072053357 2.4324307e-09) triclinic box = (0.047554853 0.034512144 0.022584695) to (15.069057 8.6798592 5.6518289) with tilt (-1.0473299e-08 0.0072053357 2.4330361e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272123 estimated absolute RMS force accuracy = 1.6485475e-05 estimated relative force accuracy = 1.1448529e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.036893972 -13.515914 -17497.368 -17117.241 -19856.843 -0.0074871095 -721.75662 0.0086690258 -13.515914 -17497.368 -17117.241 -19856.843 -0.0074871095 -721.75662 0.0086690258 Loop time of 7.22e-07 on 1 procs for 0 steps with 72 atoms 138.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158388 ave 158388 max 158388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158388 Ave neighs/atom = 2199.8333 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 0.047566686005333091991 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047566686005333091991 15.072806220221540485 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047566686005333091991 15.072806220221540485 y final 0.034520731279134429792 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047566686005333091991 15.072806220221540485 y final 0.034520731279134429792 8.6820188747827167219 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047566686005333091991 15.072806220221540485 y final 0.034520731279134429792 8.6820188747827167219 z final 0.022590314564093223748 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047566686005333091991 15.072806220221540485 y final 0.034520731279134429792 8.6820188747827167219 z final 0.022590314564093223748 5.6532352066558715364 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047566686005333091991 15.072806220221540485 y final 0.034520731279134429792 8.6820188747827167219 z final 0.022590314564093223748 5.6532352066558715364 xy final -1.0475905348805380209e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047566686005333091991 15.072806220221540485 y final 0.034520731279134429792 8.6820188747827167219 z final 0.022590314564093223748 5.6532352066558715364 xy final -1.0475905348805380209e-08 xz final 0.0072071285119165240732 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047566686005333091991 15.072806220221540485 y final 0.034520731279134429792 8.6820188747827167219 z final 0.022590314564093223748 5.6532352066558715364 xy final -1.0475905348805380209e-08 xz final 0.0072071285119165240732 yz final 2.433641508008684467e-09 remap Changing box ... triclinic box = (0.047566686 0.034512144 0.022584695) to (15.072806 8.6798592 5.6518289) with tilt (-1.0473299e-08 0.0072053357 2.4330361e-09) triclinic box = (0.047566686 0.034520731 0.022584695) to (15.072806 8.6820189 5.6518289) with tilt (-1.0473299e-08 0.0072053357 2.4330361e-09) triclinic box = (0.047566686 0.034520731 0.022590315) to (15.072806 8.6820189 5.6532352) with tilt (-1.0473299e-08 0.0072053357 2.4330361e-09) triclinic box = (0.047566686 0.034520731 0.022590315) to (15.072806 8.6820189 5.6532352) with tilt (-1.0475905e-08 0.0072053357 2.4330361e-09) triclinic box = (0.047566686 0.034520731 0.022590315) to (15.072806 8.6820189 5.6532352) with tilt (-1.0475905e-08 0.0072071285 2.4330361e-09) triclinic box = (0.047566686 0.034520731 0.022590315) to (15.072806 8.6820189 5.6532352) with tilt (-1.0475905e-08 0.0072071285 2.4336415e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18271868 estimated absolute RMS force accuracy = 1.6484256e-05 estimated relative force accuracy = 1.1447682e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.03878576 -13.515825 -18374.91 -18044.141 -20833.521 0.00013375859 -722.01347 0.0067146691 -13.515825 -18374.91 -18044.141 -20833.521 0.00013375859 -722.01347 0.0067146691 Loop time of 9.02e-07 on 1 procs for 0 steps with 72 atoms 110.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158340 ave 158340 max 158340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158340 Ave neighs/atom = 2199.1667 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 print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 26.488380503338181171 found at scale 1 at step number 0 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0.047330035826202085381 $(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 0.047330035826202085381 14.997817134548798279 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 0.047330035826202085381 14.997817134548798279 y final 0.034348986347397449104 $(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 0.047330035826202085381 14.997817134548798279 y final 0.034348986347397449104 8.6388247510275792962 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 0.047330035826202085381 14.997817134548798279 y final 0.034348986347397449104 8.6388247510275792962 z final 0.022477924939396244641 $(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 0.047330035826202085381 14.997817134548798279 y final 0.034348986347397449104 8.6388247510275792962 z final 0.022477924939396244641 5.6251096583640523008 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 0.047330035826202085381 14.997817134548798279 y final 0.034348986347397449104 8.6388247510275792962 z final 0.022477924939396244641 5.6251096583640523008 xy final -1.0423786416721773032e-08 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0.047330035826202085381 14.997817134548798279 y final 0.034348986347397449104 8.6388247510275792962 z final 0.022477924939396244641 5.6251096583640523008 xy final -1.0423786416721773032e-08 xz final 0.0071712721511607213296 yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0.047330035826202085381 14.997817134548798279 y final 0.034348986347397449104 8.6388247510275792962 z final 0.022477924939396244641 5.6251096583640523008 xy final -1.0423786416721773032e-08 xz final 0.0071712721511607213296 yz final 2.4215338388146114655e-09 remap Changing box ... triclinic box = (0.047330036 0.034520731 0.022590315) to (14.997817 8.6820189 5.6532352) with tilt (-1.0475905e-08 0.0072071285 2.4336415e-09) triclinic box = (0.047330036 0.034348986 0.022590315) to (14.997817 8.6388248 5.6532352) with tilt (-1.0475905e-08 0.0072071285 2.4336415e-09) triclinic box = (0.047330036 0.034348986 0.022477925) to (14.997817 8.6388248 5.6251097) with tilt (-1.0475905e-08 0.0072071285 2.4336415e-09) triclinic box = (0.047330036 0.034348986 0.022477925) to (14.997817 8.6388248 5.6251097) with tilt (-1.0423786e-08 0.0072071285 2.4336415e-09) triclinic box = (0.047330036 0.034348986 0.022477925) to (14.997817 8.6388248 5.6251097) with tilt (-1.0423786e-08 0.0071712722 2.4336415e-09) triclinic box = (0.047330036 0.034348986 0.022477925) to (14.997817 8.6388248 5.6251097) with tilt (-1.0423786e-08 0.0071712722 2.4215338e-09) # 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) = 0.18276985 estimated absolute RMS force accuracy = 1.6509434e-05 estimated relative force accuracy = 1.1465168e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 13.84 | 13.84 | 13.84 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0 -13.516736 -269.35799 1046.8639 -698.04079 -0.0061598238 -723.74309 0.0024192565 -13.516736 -269.35799 1046.8639 -698.04079 -0.0061598238 -723.74309 0.0024192565 265 0 -13.516737 -263.51629 1011.5985 -672.40577 -0.0020272763 -649.11725 -0.0023277645 -13.516737 -263.51629 1011.5985 -672.40577 -0.0020272763 -649.11725 -0.0023277645 Loop time of 0.0977971 on 1 procs for 3 steps with 72 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5167362576422 -13.5167366304441 -13.5167366304441 Force two-norm initial, final = 1.0439494 0.95905607 Force max component initial, final = 0.86877873 0.77921007 Final line search alpha, max atom move = 5.0130897e-07 3.90625e-07 Iterations, force evaluations = 3 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090927 | 0.090927 | 0.090927 | 0.0 | 92.98 Bond | 1.8573e-05 | 1.8573e-05 | 1.8573e-05 | 0.0 | 0.02 Kspace | 0.0006561 | 0.0006561 | 0.0006561 | 0.0 | 0.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023641 | 0.0023641 | 0.0023641 | 0.0 | 2.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4678e-05 | 1.4678e-05 | 1.4678e-05 | 0.0 | 0.02 Other | | 0.003817 | | | 3.90 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159896 ave 159896 max 159896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159896 Ave neighs/atom = 2220.7778 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) = 0.18276985 estimated absolute RMS force accuracy = 1.6509446e-05 estimated relative force accuracy = 1.1465176e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 265 0.0025352258 -13.516737 -263.51629 1011.5985 -672.40578 -0.0020272845 -649.11725 -0.0023277619 -13.516737 -263.51629 1011.5985 -672.40578 -0.0020272845 -649.11725 -0.0023277619 290 0.002194669 -13.516737 -264.54738 1018.3091 -680.2452 0.011605096 -661.36964 -0.0020235147 -13.516737 -264.54738 1018.3091 -680.2452 0.011605096 -661.36964 -0.0020235147 Loop time of 0.149314 on 1 procs for 25 steps with 72 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.5167366304449 -13.5167361356694 -13.516736678671 Force two-norm initial, final = 0.012094815 0.009860784 Force max component initial, final = 0.0025352258 0.002194669 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 25 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14398 | 0.14398 | 0.14398 | 0.0 | 96.43 Bond | 2.3745e-05 | 2.3745e-05 | 2.3745e-05 | 0.0 | 0.02 Kspace | 0.0010568 | 0.0010568 | 0.0010568 | 0.0 | 0.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038501 | 0.0038501 | 0.0038501 | 0.0 | 2.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000402 | | | 0.27 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159904 ave 159904 max 159904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159904 Ave neighs/atom = 2220.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 7 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string 0.047369891750944290165 variable xhi_orig string $(xhi) variable xhi_orig string 14.997777278624056407 variable ylo_orig string $(ylo) variable ylo_orig string 0.034260070110408144539 variable yhi_orig string $(yhi) variable yhi_orig string 8.6389136672645694404 variable zlo_orig string $(zlo) variable zlo_orig string 0.022516503049554811855 variable zhi_orig string $(zhi) variable zhi_orig string 5.625071080253893463 variable xy_orig string $(xy) variable xy_orig string -1.335576826837416165e-08 variable xz_orig string $(xz) variable xz_orig string 0.0066106288849586240797 variable yz_orig string $(yz) variable yz_orig string 3.1444829052914660821e-09 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 0.047133042292189571143 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047133042292189571143 14.922788392230936338 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047133042292189571143 14.922788392230936338 y final 0.034088769759856106523 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047133042292189571143 14.922788392230936338 y final 0.034088769759856106523 8.595719098928245927 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047133042292189571143 14.922788392230936338 y final 0.034088769759856106523 8.595719098928245927 z final 0.022403920534307036894 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047133042292189571143 14.922788392230936338 y final 0.034088769759856106523 8.595719098928245927 z final 0.022403920534307036894 5.5969457248526239823 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047133042292189571143 14.922788392230936338 y final 0.034088769759856106523 8.595719098928245927 z final 0.022403920534307036894 5.5969457248526239823 xy final -1.3288989427032291214e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047133042292189571143 14.922788392230936338 y final 0.034088769759856106523 8.595719098928245927 z final 0.022403920534307036894 5.5969457248526239823 xy final -1.3288989427032291214e-08 xz final 0.0065775757405338308725 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047133042292189571143 14.922788392230936338 y final 0.034088769759856106523 8.595719098928245927 z final 0.022403920534307036894 5.5969457248526239823 xy final -1.3288989427032291214e-08 xz final 0.0065775757405338308725 yz final 3.1287604907650086525e-09 remap Changing box ... triclinic box = (0.047133042 0.03426007 0.022516503) to (14.922788 8.6389137 5.6250711) with tilt (-1.3355768e-08 0.0066106289 3.1444829e-09) triclinic box = (0.047133042 0.03408877 0.022516503) to (14.922788 8.5957191 5.6250711) with tilt (-1.3355768e-08 0.0066106289 3.1444829e-09) triclinic box = (0.047133042 0.03408877 0.022403921) to (14.922788 8.5957191 5.5969457) with tilt (-1.3355768e-08 0.0066106289 3.1444829e-09) triclinic box = (0.047133042 0.03408877 0.022403921) to (14.922788 8.5957191 5.5969457) with tilt (-1.3288989e-08 0.0066106289 3.1444829e-09) triclinic box = (0.047133042 0.03408877 0.022403921) to (14.922788 8.5957191 5.5969457) with tilt (-1.3288989e-08 0.0065775757 3.1444829e-09) triclinic box = (0.047133042 0.03408877 0.022403921) to (14.922788 8.5957191 5.5969457) with tilt (-1.3288989e-08 0.0065775757 3.1287605e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18282126 estimated absolute RMS force accuracy = 1.6536132e-05 estimated relative force accuracy = 1.1483708e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.040691191 -13.515802 18991.622 21313.933 20729.484 0.0045308461 -664.41024 0.0003127371 -13.515802 18991.622 21313.933 20729.484 0.0045308461 -664.41024 0.0003127371 Loop time of 9.21e-07 on 1 procs for 0 steps with 72 atoms 217.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.21e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162164 ave 162164 max 162164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162164 Ave neighs/atom = 2252.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 20345.01300873339278 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 0.047144884765127299808 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047144884765127299808 14.926537836550592075 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047144884765127299808 14.926537836550592075 y final 0.034097334777383705995 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047144884765127299808 14.926537836550592075 y final 0.034097334777383705995 8.5978788273450632573 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047144884765127299808 14.926537836550592075 y final 0.034097334777383705995 8.5978788273450632573 z final 0.022409549660069427029 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047144884765127299808 14.926537836550592075 y final 0.034097334777383705995 8.5978788273450632573 z final 0.022409549660069427029 5.5983519926226872343 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047144884765127299808 14.926537836550592075 y final 0.034097334777383705995 8.5978788273450632573 z final 0.022409549660069427029 5.5983519926226872343 xy final -1.3292328369099384074e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047144884765127299808 14.926537836550592075 y final 0.034097334777383705995 8.5978788273450632573 z final 0.022409549660069427029 5.5983519926226872343 xy final -1.3292328369099384074e-08 xz final 0.0065792283977550705329 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047144884765127299808 14.926537836550592075 y final 0.034097334777383705995 8.5978788273450632573 z final 0.022409549660069427029 5.5983519926226872343 xy final -1.3292328369099384074e-08 xz final 0.0065792283977550705329 yz final 3.129546611491331586e-09 remap Changing box ... triclinic box = (0.047144885 0.03408877 0.022403921) to (14.926538 8.5957191 5.5969457) with tilt (-1.3288989e-08 0.0065775757 3.1287605e-09) triclinic box = (0.047144885 0.034097335 0.022403921) to (14.926538 8.5978788 5.5969457) with tilt (-1.3288989e-08 0.0065775757 3.1287605e-09) triclinic box = (0.047144885 0.034097335 0.02240955) to (14.926538 8.5978788 5.598352) with tilt (-1.3288989e-08 0.0065775757 3.1287605e-09) triclinic box = (0.047144885 0.034097335 0.02240955) to (14.926538 8.5978788 5.598352) with tilt (-1.3292328e-08 0.0065775757 3.1287605e-09) triclinic box = (0.047144885 0.034097335 0.02240955) to (14.926538 8.5978788 5.598352) with tilt (-1.3292328e-08 0.0065792284 3.1287605e-09) triclinic box = (0.047144885 0.034097335 0.02240955) to (14.926538 8.5978788 5.598352) with tilt (-1.3292328e-08 0.0065792284 3.1295466e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281869 estimated absolute RMS force accuracy = 1.6534765e-05 estimated relative force accuracy = 1.1482759e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.038612466 -13.51589 18002.801 20269.223 19628.434 -0.0071349015 -664.46508 0.0028765093 -13.51589 18002.801 20269.223 19628.434 -0.0071349015 -664.46508 0.0028765093 Loop time of 9.72e-07 on 1 procs for 0 steps with 72 atoms 205.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.72e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161968 ave 161968 max 161968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161968 Ave neighs/atom = 2249.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 19300.152754924594774 variable argminscale string $(v_currscale) variable argminscale string 0.99524999999999996803 variable argminstep string $(v_stepnum) variable argminstep string -19 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047156727238065042351 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047156727238065042351 14.930287280870249589 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047156727238065042351 14.930287280870249589 y final 0.034105899794911312406 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047156727238065042351 14.930287280870249589 y final 0.034105899794911312406 8.6000385557618788113 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047156727238065042351 14.930287280870249589 y final 0.034105899794911312406 8.6000385557618788113 z final 0.022415178785831817165 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047156727238065042351 14.930287280870249589 y final 0.034105899794911312406 8.6000385557618788113 z final 0.022415178785831817165 5.5997582603927513745 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047156727238065042351 14.930287280870249589 y final 0.034105899794911312406 8.6000385557618788113 z final 0.022415178785831817165 5.5997582603927513745 xy final -1.3295667311166478589e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047156727238065042351 14.930287280870249589 y final 0.034105899794911312406 8.6000385557618788113 z final 0.022415178785831817165 5.5997582603927513745 xy final -1.3295667311166478589e-08 xz final 0.0065808810549763101932 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047156727238065042351 14.930287280870249589 y final 0.034105899794911312406 8.6000385557618788113 z final 0.022415178785831817165 5.5997582603927513745 xy final -1.3295667311166478589e-08 xz final 0.0065808810549763101932 yz final 3.1303327322176545195e-09 remap Changing box ... triclinic box = (0.047156727 0.034097335 0.02240955) to (14.930287 8.5978788 5.598352) with tilt (-1.3292328e-08 0.0065792284 3.1295466e-09) triclinic box = (0.047156727 0.0341059 0.02240955) to (14.930287 8.6000386 5.598352) with tilt (-1.3292328e-08 0.0065792284 3.1295466e-09) triclinic box = (0.047156727 0.0341059 0.022415179) to (14.930287 8.6000386 5.5997583) with tilt (-1.3292328e-08 0.0065792284 3.1295466e-09) triclinic box = (0.047156727 0.0341059 0.022415179) to (14.930287 8.6000386 5.5997583) with tilt (-1.3295667e-08 0.0065792284 3.1295466e-09) triclinic box = (0.047156727 0.0341059 0.022415179) to (14.930287 8.6000386 5.5997583) with tilt (-1.3295667e-08 0.0065808811 3.1295466e-09) triclinic box = (0.047156727 0.0341059 0.022415179) to (14.930287 8.6000386 5.5997583) with tilt (-1.3295667e-08 0.0065808811 3.1303327e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281611 estimated absolute RMS force accuracy = 1.6533402e-05 estimated relative force accuracy = 1.1481812e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.036533548 -13.515978 17013.601 19228.407 18530.23 0.0055060859 -664.4778 0.0019687965 -13.515978 17013.601 19228.407 18530.23 0.0055060859 -664.4778 0.0019687965 Loop time of 6.91e-07 on 1 procs for 0 steps with 72 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161828 ave 161828 max 161828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161828 Ave neighs/atom = 2247.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 18257.412780354108691 variable argminscale string $(v_currscale) variable argminscale string 0.99550000000000005151 variable argminstep string $(v_stepnum) variable argminstep string -18 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047168569711002777955 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047168569711002777955 14.934036725189905326 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047168569711002777955 14.934036725189905326 y final 0.034114464812438911878 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047168569711002777955 14.934036725189905326 y final 0.034114464812438911878 8.6021982841786943652 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047168569711002777955 14.934036725189905326 y final 0.034114464812438911878 8.6021982841786943652 z final 0.022420807911594203832 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047168569711002777955 14.934036725189905326 y final 0.034114464812438911878 8.6021982841786943652 z final 0.022420807911594203832 5.6011645281628146265 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047168569711002777955 14.934036725189905326 y final 0.034114464812438911878 8.6021982841786943652 z final 0.022420807911594203832 5.6011645281628146265 xy final -1.3299006253233571449e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047168569711002777955 14.934036725189905326 y final 0.034114464812438911878 8.6021982841786943652 z final 0.022420807911594203832 5.6011645281628146265 xy final -1.3299006253233571449e-08 xz final 0.0065825337121975498536 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047168569711002777955 14.934036725189905326 y final 0.034114464812438911878 8.6021982841786943652 z final 0.022420807911594203832 5.6011645281628146265 xy final -1.3299006253233571449e-08 xz final 0.0065825337121975498536 yz final 3.131118852943977453e-09 remap Changing box ... triclinic box = (0.04716857 0.0341059 0.022415179) to (14.934037 8.6000386 5.5997583) with tilt (-1.3295667e-08 0.0065808811 3.1303327e-09) triclinic box = (0.04716857 0.034114465 0.022415179) to (14.934037 8.6021983 5.5997583) with tilt (-1.3295667e-08 0.0065808811 3.1303327e-09) triclinic box = (0.04716857 0.034114465 0.022420808) to (14.934037 8.6021983 5.6011645) with tilt (-1.3295667e-08 0.0065808811 3.1303327e-09) triclinic box = (0.04716857 0.034114465 0.022420808) to (14.934037 8.6021983 5.6011645) with tilt (-1.3299006e-08 0.0065808811 3.1303327e-09) triclinic box = (0.04716857 0.034114465 0.022420808) to (14.934037 8.6021983 5.6011645) with tilt (-1.3299006e-08 0.0065825337 3.1303327e-09) triclinic box = (0.04716857 0.034114465 0.022420808) to (14.934037 8.6021983 5.6011645) with tilt (-1.3299006e-08 0.0065825337 3.1311189e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281354 estimated absolute RMS force accuracy = 1.6532042e-05 estimated relative force accuracy = 1.1480868e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.034452832 -13.516062 16028.855 18190.11 17434.676 0.0030575962 -663.87732 0.0033195465 -13.516062 16028.855 18190.11 17434.676 0.0030575962 -663.87732 0.0033195465 Loop time of 1.052e-06 on 1 procs for 0 steps with 72 atoms 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.052e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161748 ave 161748 max 161748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161748 Ave neighs/atom = 2246.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 17217.88031313297688 variable argminscale string $(v_currscale) variable argminscale string 0.99575000000000002398 variable argminstep string $(v_stepnum) variable argminstep string -17 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04718041218394051356 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04718041218394051356 14.937786169509559286 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04718041218394051356 14.937786169509559286 y final 0.03412302982996651135 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04718041218394051356 14.937786169509559286 y final 0.03412302982996651135 8.6043580125955116955 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04718041218394051356 14.937786169509559286 y final 0.03412302982996651135 8.6043580125955116955 z final 0.022426437037356593968 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04718041218394051356 14.937786169509559286 y final 0.03412302982996651135 8.6043580125955116955 z final 0.022426437037356593968 5.6025707959328778784 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04718041218394051356 14.937786169509559286 y final 0.03412302982996651135 8.6043580125955116955 z final 0.022426437037356593968 5.6025707959328778784 xy final -1.3302345195300664309e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04718041218394051356 14.937786169509559286 y final 0.03412302982996651135 8.6043580125955116955 z final 0.022426437037356593968 5.6025707959328778784 xy final -1.3302345195300664309e-08 xz final 0.006584186369418789514 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04718041218394051356 14.937786169509559286 y final 0.03412302982996651135 8.6043580125955116955 z final 0.022426437037356593968 5.6025707959328778784 xy final -1.3302345195300664309e-08 xz final 0.006584186369418789514 yz final 3.1319049736703003865e-09 remap Changing box ... triclinic box = (0.047180412 0.034114465 0.022420808) to (14.937786 8.6021983 5.6011645) with tilt (-1.3299006e-08 0.0065825337 3.1311189e-09) triclinic box = (0.047180412 0.03412303 0.022420808) to (14.937786 8.604358 5.6011645) with tilt (-1.3299006e-08 0.0065825337 3.1311189e-09) triclinic box = (0.047180412 0.03412303 0.022426437) to (14.937786 8.604358 5.6025708) with tilt (-1.3299006e-08 0.0065825337 3.1311189e-09) triclinic box = (0.047180412 0.03412303 0.022426437) to (14.937786 8.604358 5.6025708) with tilt (-1.3302345e-08 0.0065825337 3.1311189e-09) triclinic box = (0.047180412 0.03412303 0.022426437) to (14.937786 8.604358 5.6025708) with tilt (-1.3302345e-08 0.0065841864 3.1311189e-09) triclinic box = (0.047180412 0.03412303 0.022426437) to (14.937786 8.604358 5.6025708) with tilt (-1.3302345e-08 0.0065841864 3.131905e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281096 estimated absolute RMS force accuracy = 1.6530685e-05 estimated relative force accuracy = 1.1479925e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.03238919 -13.516139 15047.197 17155.094 16343.611 -0.0023240863 -664.27775 0.00086924809 -13.516139 15047.197 17155.094 16343.611 -0.0023240863 -664.27775 0.00086924809 Loop time of 9.61e-07 on 1 procs for 0 steps with 72 atoms 104.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.61e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161612 ave 161612 max 161612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161612 Ave neighs/atom = 2244.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 16181.966993677491701 variable argminscale string $(v_currscale) variable argminscale string 0.99599999999999999645 variable argminstep string $(v_stepnum) variable argminstep string -16 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047192254656878249164 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047192254656878249164 14.941535613829215023 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047192254656878249164 14.941535613829215023 y final 0.034131594847494110823 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047192254656878249164 14.941535613829215023 y final 0.034131594847494110823 8.6065177410123272495 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047192254656878249164 14.941535613829215023 y final 0.034131594847494110823 8.6065177410123272495 z final 0.022432066163118980634 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047192254656878249164 14.941535613829215023 y final 0.034131594847494110823 8.6065177410123272495 z final 0.022432066163118980634 5.6039770637029411304 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047192254656878249164 14.941535613829215023 y final 0.034131594847494110823 8.6065177410123272495 z final 0.022432066163118980634 5.6039770637029411304 xy final -1.3305684137367758823e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047192254656878249164 14.941535613829215023 y final 0.034131594847494110823 8.6065177410123272495 z final 0.022432066163118980634 5.6039770637029411304 xy final -1.3305684137367758823e-08 xz final 0.0065858390266400291743 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047192254656878249164 14.941535613829215023 y final 0.034131594847494110823 8.6065177410123272495 z final 0.022432066163118980634 5.6039770637029411304 xy final -1.3305684137367758823e-08 xz final 0.0065858390266400291743 yz final 3.1326910943966229065e-09 remap Changing box ... triclinic box = (0.047192255 0.03412303 0.022426437) to (14.941536 8.604358 5.6025708) with tilt (-1.3302345e-08 0.0065841864 3.131905e-09) triclinic box = (0.047192255 0.034131595 0.022426437) to (14.941536 8.6065177 5.6025708) with tilt (-1.3302345e-08 0.0065841864 3.131905e-09) triclinic box = (0.047192255 0.034131595 0.022432066) to (14.941536 8.6065177 5.6039771) with tilt (-1.3302345e-08 0.0065841864 3.131905e-09) triclinic box = (0.047192255 0.034131595 0.022432066) to (14.941536 8.6065177 5.6039771) with tilt (-1.3305684e-08 0.0065841864 3.131905e-09) triclinic box = (0.047192255 0.034131595 0.022432066) to (14.941536 8.6065177 5.6039771) with tilt (-1.3305684e-08 0.006585839 3.131905e-09) triclinic box = (0.047192255 0.034131595 0.022432066) to (14.941536 8.6065177 5.6039771) with tilt (-1.3305684e-08 0.006585839 3.1326911e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280839 estimated absolute RMS force accuracy = 1.6529332e-05 estimated relative force accuracy = 1.1478985e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.030329349 -13.51621 14068.64 16122.667 15255.477 0.0047273852 -664.3807 -0.0041286581 -13.51621 14068.64 16122.667 15255.477 0.0047273852 -664.3807 -0.0041286581 Loop time of 8.01e-07 on 1 procs for 0 steps with 72 atoms 249.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.01e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161436 ave 161436 max 161436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161436 Ave neighs/atom = 2242.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15148.927744081312994 variable argminscale string $(v_currscale) variable argminscale string 0.99624999999999996891 variable argminstep string $(v_stepnum) variable argminstep string -15 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047204097129815984768 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047204097129815984768 14.945285058148872537 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047204097129815984768 14.945285058148872537 y final 0.034140159865021717234 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047204097129815984768 14.945285058148872537 y final 0.034140159865021717234 8.6086774694291445797 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047204097129815984768 14.945285058148872537 y final 0.034140159865021717234 8.6086774694291445797 z final 0.02243769528888137077 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047204097129815984768 14.945285058148872537 y final 0.034140159865021717234 8.6086774694291445797 z final 0.02243769528888137077 5.6053833314730052706 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047204097129815984768 14.945285058148872537 y final 0.034140159865021717234 8.6086774694291445797 z final 0.02243769528888137077 5.6053833314730052706 xy final -1.3309023079434853338e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047204097129815984768 14.945285058148872537 y final 0.034140159865021717234 8.6086774694291445797 z final 0.02243769528888137077 5.6053833314730052706 xy final -1.3309023079434853338e-08 xz final 0.0065874916838612688347 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047204097129815984768 14.945285058148872537 y final 0.034140159865021717234 8.6086774694291445797 z final 0.02243769528888137077 5.6053833314730052706 xy final -1.3309023079434853338e-08 xz final 0.0065874916838612688347 yz final 3.1334772151229462536e-09 remap Changing box ... triclinic box = (0.047204097 0.034131595 0.022432066) to (14.945285 8.6065177 5.6039771) with tilt (-1.3305684e-08 0.006585839 3.1326911e-09) triclinic box = (0.047204097 0.03414016 0.022432066) to (14.945285 8.6086775 5.6039771) with tilt (-1.3305684e-08 0.006585839 3.1326911e-09) triclinic box = (0.047204097 0.03414016 0.022437695) to (14.945285 8.6086775 5.6053833) with tilt (-1.3305684e-08 0.006585839 3.1326911e-09) triclinic box = (0.047204097 0.03414016 0.022437695) to (14.945285 8.6086775 5.6053833) with tilt (-1.3309023e-08 0.006585839 3.1326911e-09) triclinic box = (0.047204097 0.03414016 0.022437695) to (14.945285 8.6086775 5.6053833) with tilt (-1.3309023e-08 0.0065874917 3.1326911e-09) triclinic box = (0.047204097 0.03414016 0.022437695) to (14.945285 8.6086775 5.6053833) with tilt (-1.3309023e-08 0.0065874917 3.1334772e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280581 estimated absolute RMS force accuracy = 1.6527981e-05 estimated relative force accuracy = 1.1478048e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.02826294 -13.516278 13091.502 15093.132 14170.142 0.0023125935 -664.62221 0.002335801 -13.516278 13091.502 15093.132 14170.142 0.0023125935 -664.62221 0.002335801 Loop time of 7.22e-07 on 1 procs for 0 steps with 72 atoms 277.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161308 ave 161308 max 161308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161308 Ave neighs/atom = 2240.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14118.258664721492096 variable argminscale string $(v_currscale) variable argminscale string 0.9965000000000000524 variable argminstep string $(v_stepnum) variable argminstep string -14 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047215939602753720372 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047215939602753720372 14.949034502468528274 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047215939602753720372 14.949034502468528274 y final 0.034148724882549316706 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047215939602753720372 14.949034502468528274 y final 0.034148724882549316706 8.6108371978459601337 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047215939602753720372 14.949034502468528274 y final 0.034148724882549316706 8.6108371978459601337 z final 0.022443324414643760906 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047215939602753720372 14.949034502468528274 y final 0.034148724882549316706 8.6108371978459601337 z final 0.022443324414643760906 5.6067895992430685226 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047215939602753720372 14.949034502468528274 y final 0.034148724882549316706 8.6108371978459601337 z final 0.022443324414643760906 5.6067895992430685226 xy final -1.3312362021501946198e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047215939602753720372 14.949034502468528274 y final 0.034148724882549316706 8.6108371978459601337 z final 0.022443324414643760906 5.6067895992430685226 xy final -1.3312362021501946198e-08 xz final 0.006589144341082508495 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047215939602753720372 14.949034502468528274 y final 0.034148724882549316706 8.6108371978459601337 z final 0.022443324414643760906 5.6067895992430685226 xy final -1.3312362021501946198e-08 xz final 0.006589144341082508495 yz final 3.1342633358492687735e-09 remap Changing box ... triclinic box = (0.04721594 0.03414016 0.022437695) to (14.949035 8.6086775 5.6053833) with tilt (-1.3309023e-08 0.0065874917 3.1334772e-09) triclinic box = (0.04721594 0.034148725 0.022437695) to (14.949035 8.6108372 5.6053833) with tilt (-1.3309023e-08 0.0065874917 3.1334772e-09) triclinic box = (0.04721594 0.034148725 0.022443324) to (14.949035 8.6108372 5.6067896) with tilt (-1.3309023e-08 0.0065874917 3.1334772e-09) triclinic box = (0.04721594 0.034148725 0.022443324) to (14.949035 8.6108372 5.6067896) with tilt (-1.3312362e-08 0.0065874917 3.1334772e-09) triclinic box = (0.04721594 0.034148725 0.022443324) to (14.949035 8.6108372 5.6067896) with tilt (-1.3312362e-08 0.0065891443 3.1334772e-09) triclinic box = (0.04721594 0.034148725 0.022443324) to (14.949035 8.6108372 5.6067896) with tilt (-1.3312362e-08 0.0065891443 3.1342633e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280324 estimated absolute RMS force accuracy = 1.6526635e-05 estimated relative force accuracy = 1.1477113e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.026209549 -13.516348 12117.839 14067.561 13087.267 -0.0047446514 -663.18663 -0.002659897 -13.516348 12117.839 14067.561 13087.267 -0.0047446514 -663.18663 -0.002659897 Loop time of 1.032e-06 on 1 procs for 0 steps with 72 atoms 193.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.032e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161188 ave 161188 max 161188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161188 Ave neighs/atom = 2238.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13090.889068597936784 variable argminscale string $(v_currscale) variable argminscale string 0.99675000000000002487 variable argminstep string $(v_stepnum) variable argminstep string -13 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047227782075691455976 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047227782075691455976 14.952783946788184011 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047227782075691455976 14.952783946788184011 y final 0.034157289900076923117 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047227782075691455976 14.952783946788184011 y final 0.034157289900076923117 8.6129969262627756876 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047227782075691455976 14.952783946788184011 y final 0.034157289900076923117 8.6129969262627756876 z final 0.022448953540406147572 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047227782075691455976 14.952783946788184011 y final 0.034157289900076923117 8.6129969262627756876 z final 0.022448953540406147572 5.6081958670131317746 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047227782075691455976 14.952783946788184011 y final 0.034157289900076923117 8.6129969262627756876 z final 0.022448953540406147572 5.6081958670131317746 xy final -1.3315700963569039058e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047227782075691455976 14.952783946788184011 y final 0.034157289900076923117 8.6129969262627756876 z final 0.022448953540406147572 5.6081958670131317746 xy final -1.3315700963569039058e-08 xz final 0.0065907969983037481554 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047227782075691455976 14.952783946788184011 y final 0.034157289900076923117 8.6129969262627756876 z final 0.022448953540406147572 5.6081958670131317746 xy final -1.3315700963569039058e-08 xz final 0.0065907969983037481554 yz final 3.135049456575591707e-09 remap Changing box ... triclinic box = (0.047227782 0.034148725 0.022443324) to (14.952784 8.6108372 5.6067896) with tilt (-1.3312362e-08 0.0065891443 3.1342633e-09) triclinic box = (0.047227782 0.03415729 0.022443324) to (14.952784 8.6129969 5.6067896) with tilt (-1.3312362e-08 0.0065891443 3.1342633e-09) triclinic box = (0.047227782 0.03415729 0.022448954) to (14.952784 8.6129969 5.6081959) with tilt (-1.3312362e-08 0.0065891443 3.1342633e-09) triclinic box = (0.047227782 0.03415729 0.022448954) to (14.952784 8.6129969 5.6081959) with tilt (-1.3315701e-08 0.0065891443 3.1342633e-09) triclinic box = (0.047227782 0.03415729 0.022448954) to (14.952784 8.6129969 5.6081959) with tilt (-1.3315701e-08 0.006590797 3.1342633e-09) triclinic box = (0.047227782 0.03415729 0.022448954) to (14.952784 8.6129969 5.6081959) with tilt (-1.3315701e-08 0.006590797 3.1350495e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280067 estimated absolute RMS force accuracy = 1.6525291e-05 estimated relative force accuracy = 1.147618e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.024163713 -13.5164 11147.908 13045.683 12009.912 -0.00086469807 -663.52034 -0.0051453858 -13.5164 11147.908 13045.683 12009.912 -0.00086469807 -663.52034 -0.0051453858 Loop time of 6.31e-07 on 1 procs for 0 steps with 72 atoms 158.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161148 ave 161148 max 161148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161148 Ave neighs/atom = 2238.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12067.834301788063385 variable argminscale string $(v_currscale) variable argminscale string 0.99699999999999999734 variable argminstep string $(v_stepnum) variable argminstep string -12 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04723962454862919158 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04723962454862919158 14.956533391107839748 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04723962454862919158 14.956533391107839748 y final 0.034165854917604522589 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04723962454862919158 14.956533391107839748 y final 0.034165854917604522589 8.6151566546795912416 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04723962454862919158 14.956533391107839748 y final 0.034165854917604522589 8.6151566546795912416 z final 0.022454582666168534238 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04723962454862919158 14.956533391107839748 y final 0.034165854917604522589 8.6151566546795912416 z final 0.022454582666168534238 5.6096021347831950266 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04723962454862919158 14.956533391107839748 y final 0.034165854917604522589 8.6151566546795912416 z final 0.022454582666168534238 5.6096021347831950266 xy final -1.3319039905636131918e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04723962454862919158 14.956533391107839748 y final 0.034165854917604522589 8.6151566546795912416 z final 0.022454582666168534238 5.6096021347831950266 xy final -1.3319039905636131918e-08 xz final 0.0065924496555249878157 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04723962454862919158 14.956533391107839748 y final 0.034165854917604522589 8.6151566546795912416 z final 0.022454582666168534238 5.6096021347831950266 xy final -1.3319039905636131918e-08 xz final 0.0065924496555249878157 yz final 3.1358355773019146406e-09 remap Changing box ... triclinic box = (0.047239625 0.03415729 0.022448954) to (14.956533 8.6129969 5.6081959) with tilt (-1.3315701e-08 0.006590797 3.1350495e-09) triclinic box = (0.047239625 0.034165855 0.022448954) to (14.956533 8.6151567 5.6081959) with tilt (-1.3315701e-08 0.006590797 3.1350495e-09) triclinic box = (0.047239625 0.034165855 0.022454583) to (14.956533 8.6151567 5.6096021) with tilt (-1.3315701e-08 0.006590797 3.1350495e-09) triclinic box = (0.047239625 0.034165855 0.022454583) to (14.956533 8.6151567 5.6096021) with tilt (-1.331904e-08 0.006590797 3.1350495e-09) triclinic box = (0.047239625 0.034165855 0.022454583) to (14.956533 8.6151567 5.6096021) with tilt (-1.331904e-08 0.0065924497 3.1350495e-09) triclinic box = (0.047239625 0.034165855 0.022454583) to (14.956533 8.6151567 5.6096021) with tilt (-1.331904e-08 0.0065924497 3.1358356e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1827981 estimated absolute RMS force accuracy = 1.6523951e-05 estimated relative force accuracy = 1.1475249e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.02211892 -13.516454 10180.619 12025.254 10934.054 -0.010093101 -663.94234 0.0011387492 -13.516454 10180.619 12025.254 10934.054 -0.010093101 -663.94234 0.0011387492 Loop time of 6.41e-07 on 1 procs for 0 steps with 72 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161108 ave 161108 max 161108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161108 Ave neighs/atom = 2237.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11046.642353903396724 variable argminscale string $(v_currscale) variable argminscale string 0.9972499999999999698 variable argminstep string $(v_stepnum) variable argminstep string -11 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047251467021566934124 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047251467021566934124 14.960282835427497261 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047251467021566934124 14.960282835427497261 y final 0.034174419935132129 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047251467021566934124 14.960282835427497261 y final 0.034174419935132129 8.6173163830964085719 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047251467021566934124 14.960282835427497261 y final 0.034174419935132129 8.6173163830964085719 z final 0.022460211791930924374 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047251467021566934124 14.960282835427497261 y final 0.034174419935132129 8.6173163830964085719 z final 0.022460211791930924374 5.6110084025532591667 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047251467021566934124 14.960282835427497261 y final 0.034174419935132129 8.6173163830964085719 z final 0.022460211791930924374 5.6110084025532591667 xy final -1.3322378847703226432e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047251467021566934124 14.960282835427497261 y final 0.034174419935132129 8.6173163830964085719 z final 0.022460211791930924374 5.6110084025532591667 xy final -1.3322378847703226432e-08 xz final 0.0065941023127462274761 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047251467021566934124 14.960282835427497261 y final 0.034174419935132129 8.6173163830964085719 z final 0.022460211791930924374 5.6110084025532591667 xy final -1.3322378847703226432e-08 xz final 0.0065941023127462274761 yz final 3.1366216980282375741e-09 remap Changing box ... triclinic box = (0.047251467 0.034165855 0.022454583) to (14.960283 8.6151567 5.6096021) with tilt (-1.331904e-08 0.0065924497 3.1358356e-09) triclinic box = (0.047251467 0.03417442 0.022454583) to (14.960283 8.6173164 5.6096021) with tilt (-1.331904e-08 0.0065924497 3.1358356e-09) triclinic box = (0.047251467 0.03417442 0.022460212) to (14.960283 8.6173164 5.6110084) with tilt (-1.331904e-08 0.0065924497 3.1358356e-09) triclinic box = (0.047251467 0.03417442 0.022460212) to (14.960283 8.6173164 5.6110084) with tilt (-1.3322379e-08 0.0065924497 3.1358356e-09) triclinic box = (0.047251467 0.03417442 0.022460212) to (14.960283 8.6173164 5.6110084) with tilt (-1.3322379e-08 0.0065941023 3.1358356e-09) triclinic box = (0.047251467 0.03417442 0.022460212) to (14.960283 8.6173164 5.6110084) with tilt (-1.3322379e-08 0.0065941023 3.1366217e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18279553 estimated absolute RMS force accuracy = 1.6522615e-05 estimated relative force accuracy = 1.1474321e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.020075399 -13.516507 9216.1162 11010.741 9861.7402 -0.0020764004 -663.53773 0.0075566443 -13.516507 9216.1162 11010.741 9861.7402 -0.0020764004 -663.53773 0.0075566443 Loop time of 9.01e-07 on 1 procs for 0 steps with 72 atoms 111.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.01e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160968 ave 160968 max 160968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160968 Ave neighs/atom = 2235.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10029.532639662005749 variable argminscale string $(v_currscale) variable argminscale string 0.99750000000000005329 variable argminstep string $(v_stepnum) variable argminstep string -10 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047263309494504669728 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047263309494504669728 14.964032279747152998 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047263309494504669728 14.964032279747152998 y final 0.034182984952659728473 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047263309494504669728 14.964032279747152998 y final 0.034182984952659728473 8.6194761115132241258 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047263309494504669728 14.964032279747152998 y final 0.034182984952659728473 8.6194761115132241258 z final 0.02246584091769331451 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047263309494504669728 14.964032279747152998 y final 0.034182984952659728473 8.6194761115132241258 z final 0.02246584091769331451 5.6124146703233224187 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047263309494504669728 14.964032279747152998 y final 0.034182984952659728473 8.6194761115132241258 z final 0.02246584091769331451 5.6124146703233224187 xy final -1.3325717789770320947e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047263309494504669728 14.964032279747152998 y final 0.034182984952659728473 8.6194761115132241258 z final 0.02246584091769331451 5.6124146703233224187 xy final -1.3325717789770320947e-08 xz final 0.0065957549699674671365 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047263309494504669728 14.964032279747152998 y final 0.034182984952659728473 8.6194761115132241258 z final 0.02246584091769331451 5.6124146703233224187 xy final -1.3325717789770320947e-08 xz final 0.0065957549699674671365 yz final 3.1374078187545605076e-09 remap Changing box ... triclinic box = (0.047263309 0.03417442 0.022460212) to (14.964032 8.6173164 5.6110084) with tilt (-1.3322379e-08 0.0065941023 3.1366217e-09) triclinic box = (0.047263309 0.034182985 0.022460212) to (14.964032 8.6194761 5.6110084) with tilt (-1.3322379e-08 0.0065941023 3.1366217e-09) triclinic box = (0.047263309 0.034182985 0.022465841) to (14.964032 8.6194761 5.6124147) with tilt (-1.3322379e-08 0.0065941023 3.1366217e-09) triclinic box = (0.047263309 0.034182985 0.022465841) to (14.964032 8.6194761 5.6124147) with tilt (-1.3325718e-08 0.0065941023 3.1366217e-09) triclinic box = (0.047263309 0.034182985 0.022465841) to (14.964032 8.6194761 5.6124147) with tilt (-1.3325718e-08 0.006595755 3.1366217e-09) triclinic box = (0.047263309 0.034182985 0.022465841) to (14.964032 8.6194761 5.6124147) with tilt (-1.3325718e-08 0.006595755 3.1374078e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18279296 estimated absolute RMS force accuracy = 1.6521282e-05 estimated relative force accuracy = 1.1473395e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.018043395 -13.51655 8255.7992 9998.1169 8792.3699 0.015766793 -663.45189 0.0040688992 -13.51655 8255.7992 9998.1169 8792.3699 0.015766793 -663.45189 0.0040688992 Loop time of 6.21e-07 on 1 procs for 0 steps with 72 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160860 ave 160860 max 160860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160860 Ave neighs/atom = 2234.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9015.4286432893350138 variable argminscale string $(v_currscale) variable argminscale string 0.99775000000000002576 variable argminstep string $(v_stepnum) variable argminstep string -9 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047275151967442398393 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047275151967442398393 14.967781724066808735 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047275151967442398393 14.967781724066808735 y final 0.034191549970187327945 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047275151967442398393 14.967781724066808735 y final 0.034191549970187327945 8.6216358399300396798 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047275151967442398393 14.967781724066808735 y final 0.034191549970187327945 8.6216358399300396798 z final 0.022471470043455701177 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047275151967442398393 14.967781724066808735 y final 0.034191549970187327945 8.6216358399300396798 z final 0.022471470043455701177 5.6138209380933856707 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047275151967442398393 14.967781724066808735 y final 0.034191549970187327945 8.6216358399300396798 z final 0.022471470043455701177 5.6138209380933856707 xy final -1.3329056731837413807e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047275151967442398393 14.967781724066808735 y final 0.034191549970187327945 8.6216358399300396798 z final 0.022471470043455701177 5.6138209380933856707 xy final -1.3329056731837413807e-08 xz final 0.0065974076271887067968 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047275151967442398393 14.967781724066808735 y final 0.034191549970187327945 8.6216358399300396798 z final 0.022471470043455701177 5.6138209380933856707 xy final -1.3329056731837413807e-08 xz final 0.0065974076271887067968 yz final 3.1381939394808830275e-09 remap Changing box ... triclinic box = (0.047275152 0.034182985 0.022465841) to (14.967782 8.6194761 5.6124147) with tilt (-1.3325718e-08 0.006595755 3.1374078e-09) triclinic box = (0.047275152 0.03419155 0.022465841) to (14.967782 8.6216358 5.6124147) with tilt (-1.3325718e-08 0.006595755 3.1374078e-09) triclinic box = (0.047275152 0.03419155 0.02247147) to (14.967782 8.6216358 5.6138209) with tilt (-1.3325718e-08 0.006595755 3.1374078e-09) triclinic box = (0.047275152 0.03419155 0.02247147) to (14.967782 8.6216358 5.6138209) with tilt (-1.3329057e-08 0.006595755 3.1374078e-09) triclinic box = (0.047275152 0.03419155 0.02247147) to (14.967782 8.6216358 5.6138209) with tilt (-1.3329057e-08 0.0065974076 3.1374078e-09) triclinic box = (0.047275152 0.03419155 0.02247147) to (14.967782 8.6216358 5.6138209) with tilt (-1.3329057e-08 0.0065974076 3.1381939e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18279039 estimated absolute RMS force accuracy = 1.6519953e-05 estimated relative force accuracy = 1.1472472e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.016017001 -13.516584 7297.8197 8987.8428 7727.3491 -0.0056539278 -663.40411 0.0015276896 -13.516584 7297.8197 8987.8428 7727.3491 -0.0056539278 -663.40411 0.0015276896 Loop time of 8.01e-07 on 1 procs for 0 steps with 72 atoms 374.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.01e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160812 ave 160812 max 160812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160812 Ave neighs/atom = 2233.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8004.3372416100046394 variable argminscale string $(v_currscale) variable argminscale string 0.99799999999999999822 variable argminstep string $(v_stepnum) variable argminstep string -8 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047286994440380133997 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047286994440380133997 14.971531168386464472 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047286994440380133997 14.971531168386464472 y final 0.034200114987714927417 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047286994440380133997 14.971531168386464472 y final 0.034200114987714927417 8.6237955683468570101 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047286994440380133997 14.971531168386464472 y final 0.034200114987714927417 8.6237955683468570101 z final 0.022477099169218091312 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047286994440380133997 14.971531168386464472 y final 0.034200114987714927417 8.6237955683468570101 z final 0.022477099169218091312 5.6152272058634489227 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047286994440380133997 14.971531168386464472 y final 0.034200114987714927417 8.6237955683468570101 z final 0.022477099169218091312 5.6152272058634489227 xy final -1.3332395673904506667e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047286994440380133997 14.971531168386464472 y final 0.034200114987714927417 8.6237955683468570101 z final 0.022477099169218091312 5.6152272058634489227 xy final -1.3332395673904506667e-08 xz final 0.0065990602844099464572 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047286994440380133997 14.971531168386464472 y final 0.034200114987714927417 8.6237955683468570101 z final 0.022477099169218091312 5.6152272058634489227 xy final -1.3332395673904506667e-08 xz final 0.0065990602844099464572 yz final 3.1389800602072059611e-09 remap Changing box ... triclinic box = (0.047286994 0.03419155 0.02247147) to (14.971531 8.6216358 5.6138209) with tilt (-1.3329057e-08 0.0065974076 3.1381939e-09) triclinic box = (0.047286994 0.034200115 0.02247147) to (14.971531 8.6237956 5.6138209) with tilt (-1.3329057e-08 0.0065974076 3.1381939e-09) triclinic box = (0.047286994 0.034200115 0.022477099) to (14.971531 8.6237956 5.6152272) with tilt (-1.3329057e-08 0.0065974076 3.1381939e-09) triclinic box = (0.047286994 0.034200115 0.022477099) to (14.971531 8.6237956 5.6152272) with tilt (-1.3332396e-08 0.0065974076 3.1381939e-09) triclinic box = (0.047286994 0.034200115 0.022477099) to (14.971531 8.6237956 5.6152272) with tilt (-1.3332396e-08 0.0065990603 3.1381939e-09) triclinic box = (0.047286994 0.034200115 0.022477099) to (14.971531 8.6237956 5.6152272) with tilt (-1.3332396e-08 0.0065990603 3.1389801e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278782 estimated absolute RMS force accuracy = 1.6518627e-05 estimated relative force accuracy = 1.1471551e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.013994478 -13.516626 6341.2954 7981.0146 6663.5986 0.00014765294 -663.33758 -0.00152523 -13.516626 6341.2954 7981.0146 6663.5986 0.00014765294 -663.33758 -0.00152523 Loop time of 6.41e-07 on 1 procs for 0 steps with 72 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160712 ave 160712 max 160712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160712 Ave neighs/atom = 2232.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6995.302883456987729 variable argminscale string $(v_currscale) variable argminscale string 0.99824999999999997069 variable argminstep string $(v_stepnum) variable argminstep string -7 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04729883691331787654 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04729883691331787654 14.975280612706121985 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04729883691331787654 14.975280612706121985 y final 0.034208680005242533828 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04729883691331787654 14.975280612706121985 y final 0.034208680005242533828 8.625955296763672564 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04729883691331787654 14.975280612706121985 y final 0.034208680005242533828 8.625955296763672564 z final 0.022482728294980481448 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04729883691331787654 14.975280612706121985 y final 0.034208680005242533828 8.625955296763672564 z final 0.022482728294980481448 5.6166334736335130629 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04729883691331787654 14.975280612706121985 y final 0.034208680005242533828 8.625955296763672564 z final 0.022482728294980481448 5.6166334736335130629 xy final -1.3335734615971601181e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04729883691331787654 14.975280612706121985 y final 0.034208680005242533828 8.625955296763672564 z final 0.022482728294980481448 5.6166334736335130629 xy final -1.3335734615971601181e-08 xz final 0.0066007129416311861175 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04729883691331787654 14.975280612706121985 y final 0.034208680005242533828 8.625955296763672564 z final 0.022482728294980481448 5.6166334736335130629 xy final -1.3335734615971601181e-08 xz final 0.0066007129416311861175 yz final 3.1397661809335288946e-09 remap Changing box ... triclinic box = (0.047298837 0.034200115 0.022477099) to (14.975281 8.6237956 5.6152272) with tilt (-1.3332396e-08 0.0065990603 3.1389801e-09) triclinic box = (0.047298837 0.03420868 0.022477099) to (14.975281 8.6259553 5.6152272) with tilt (-1.3332396e-08 0.0065990603 3.1389801e-09) triclinic box = (0.047298837 0.03420868 0.022482728) to (14.975281 8.6259553 5.6166335) with tilt (-1.3332396e-08 0.0065990603 3.1389801e-09) triclinic box = (0.047298837 0.03420868 0.022482728) to (14.975281 8.6259553 5.6166335) with tilt (-1.3335735e-08 0.0065990603 3.1389801e-09) triclinic box = (0.047298837 0.03420868 0.022482728) to (14.975281 8.6259553 5.6166335) with tilt (-1.3335735e-08 0.0066007129 3.1389801e-09) triclinic box = (0.047298837 0.03420868 0.022482728) to (14.975281 8.6259553 5.6166335) with tilt (-1.3335735e-08 0.0066007129 3.1397662e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278525 estimated absolute RMS force accuracy = 1.6517304e-05 estimated relative force accuracy = 1.1470633e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.011971112 -13.516653 5388.9374 6976.6927 5605.4581 -0.0015096702 -663.02595 -0.00092913271 -13.516653 5388.9374 6976.6927 5605.4581 -0.0015096702 -663.02595 -0.00092913271 Loop time of 6.91e-07 on 1 procs for 0 steps with 72 atoms 289.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160592 ave 160592 max 160592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160592 Ave neighs/atom = 2230.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5990.3627454519764797 variable argminscale string $(v_currscale) variable argminscale string 0.99850000000000005418 variable argminstep string $(v_stepnum) variable argminstep string -6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047310679386255612144 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047310679386255612144 14.979030057025775946 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047310679386255612144 14.979030057025775946 y final 0.0342172450227701333 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047310679386255612144 14.979030057025775946 y final 0.0342172450227701333 8.6281150251804881179 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047310679386255612144 14.979030057025775946 y final 0.0342172450227701333 8.6281150251804881179 z final 0.022488357420742868115 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047310679386255612144 14.979030057025775946 y final 0.0342172450227701333 8.6281150251804881179 z final 0.022488357420742868115 5.6180397414035763148 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047310679386255612144 14.979030057025775946 y final 0.0342172450227701333 8.6281150251804881179 z final 0.022488357420742868115 5.6180397414035763148 xy final -1.3339073558038694041e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047310679386255612144 14.979030057025775946 y final 0.0342172450227701333 8.6281150251804881179 z final 0.022488357420742868115 5.6180397414035763148 xy final -1.3339073558038694041e-08 xz final 0.0066023655988524257779 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047310679386255612144 14.979030057025775946 y final 0.0342172450227701333 8.6281150251804881179 z final 0.022488357420742868115 5.6180397414035763148 xy final -1.3339073558038694041e-08 xz final 0.0066023655988524257779 yz final 3.1405523016598518281e-09 remap Changing box ... triclinic box = (0.047310679 0.03420868 0.022482728) to (14.97903 8.6259553 5.6166335) with tilt (-1.3335735e-08 0.0066007129 3.1397662e-09) triclinic box = (0.047310679 0.034217245 0.022482728) to (14.97903 8.628115 5.6166335) with tilt (-1.3335735e-08 0.0066007129 3.1397662e-09) triclinic box = (0.047310679 0.034217245 0.022488357) to (14.97903 8.628115 5.6180397) with tilt (-1.3335735e-08 0.0066007129 3.1397662e-09) triclinic box = (0.047310679 0.034217245 0.022488357) to (14.97903 8.628115 5.6180397) with tilt (-1.3339074e-08 0.0066007129 3.1397662e-09) triclinic box = (0.047310679 0.034217245 0.022488357) to (14.97903 8.628115 5.6180397) with tilt (-1.3339074e-08 0.0066023656 3.1397662e-09) triclinic box = (0.047310679 0.034217245 0.022488357) to (14.97903 8.628115 5.6180397) with tilt (-1.3339074e-08 0.0066023656 3.1405523e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278268 estimated absolute RMS force accuracy = 1.6515985e-05 estimated relative force accuracy = 1.1469717e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.0099568852 -13.516676 4439.2297 5975.8351 4549.4271 0.013066128 -663.02701 -0.00037817994 -13.516676 4439.2297 5975.8351 4549.4271 0.013066128 -663.02701 -0.00037817994 Loop time of 5.91e-07 on 1 procs for 0 steps with 72 atoms 169.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160512 ave 160512 max 160512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160512 Ave neighs/atom = 2229.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4988.1639907130229403 variable argminscale string $(v_currscale) variable argminscale string 0.99875000000000002665 variable argminstep string $(v_stepnum) variable argminstep string -5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047322521859193347749 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047322521859193347749 14.982779501345431683 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047322521859193347749 14.982779501345431683 y final 0.034225810040297739711 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047322521859193347749 14.982779501345431683 y final 0.034225810040297739711 8.6302747535973054482 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047322521859193347749 14.982779501345431683 y final 0.034225810040297739711 8.6302747535973054482 z final 0.02249398654650525825 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047322521859193347749 14.982779501345431683 y final 0.034225810040297739711 8.6302747535973054482 z final 0.02249398654650525825 5.6194460091736395668 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047322521859193347749 14.982779501345431683 y final 0.034225810040297739711 8.6302747535973054482 z final 0.02249398654650525825 5.6194460091736395668 xy final -1.3342412500105786901e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047322521859193347749 14.982779501345431683 y final 0.034225810040297739711 8.6302747535973054482 z final 0.02249398654650525825 5.6194460091736395668 xy final -1.3342412500105786901e-08 xz final 0.0066040182560736654382 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047322521859193347749 14.982779501345431683 y final 0.034225810040297739711 8.6302747535973054482 z final 0.02249398654650525825 5.6194460091736395668 xy final -1.3342412500105786901e-08 xz final 0.0066040182560736654382 yz final 3.1413384223861747616e-09 remap Changing box ... triclinic box = (0.047322522 0.034217245 0.022488357) to (14.98278 8.628115 5.6180397) with tilt (-1.3339074e-08 0.0066023656 3.1405523e-09) triclinic box = (0.047322522 0.03422581 0.022488357) to (14.98278 8.6302748 5.6180397) with tilt (-1.3339074e-08 0.0066023656 3.1405523e-09) triclinic box = (0.047322522 0.03422581 0.022493987) to (14.98278 8.6302748 5.619446) with tilt (-1.3339074e-08 0.0066023656 3.1405523e-09) triclinic box = (0.047322522 0.03422581 0.022493987) to (14.98278 8.6302748 5.619446) with tilt (-1.3342413e-08 0.0066023656 3.1405523e-09) triclinic box = (0.047322522 0.03422581 0.022493987) to (14.98278 8.6302748 5.619446) with tilt (-1.3342413e-08 0.0066040183 3.1405523e-09) triclinic box = (0.047322522 0.03422581 0.022493987) to (14.98278 8.6302748 5.619446) with tilt (-1.3342413e-08 0.0066040183 3.1413384e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278011 estimated absolute RMS force accuracy = 1.651467e-05 estimated relative force accuracy = 1.1468804e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.0079482598 -13.516702 3492.2793 4977.6304 3496.8086 -0.0087095514 -662.71628 0.00075097179 -13.516702 3492.2793 4977.6304 3496.8086 -0.0087095514 -662.71628 0.00075097179 Loop time of 6.52e-07 on 1 procs for 0 steps with 72 atoms 306.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.52e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160416 ave 160416 max 160416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160416 Ave neighs/atom = 2228 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 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 3988.9060934283670576 variable argminscale string $(v_currscale) variable argminscale string 0.99899999999999999911 variable argminstep string $(v_stepnum) variable argminstep string -4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047334364332131083353 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047334364332131083353 14.98652894566508742 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047334364332131083353 14.98652894566508742 y final 0.034234375057825339184 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047334364332131083353 14.98652894566508742 y final 0.034234375057825339184 8.6324344820141210022 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047334364332131083353 14.98652894566508742 y final 0.034234375057825339184 8.6324344820141210022 z final 0.022499615672267644917 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047334364332131083353 14.98652894566508742 y final 0.034234375057825339184 8.6324344820141210022 z final 0.022499615672267644917 5.6208522769437028188 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047334364332131083353 14.98652894566508742 y final 0.034234375057825339184 8.6324344820141210022 z final 0.022499615672267644917 5.6208522769437028188 xy final -1.3345751442172881416e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047334364332131083353 14.98652894566508742 y final 0.034234375057825339184 8.6324344820141210022 z final 0.022499615672267644917 5.6208522769437028188 xy final -1.3345751442172881416e-08 xz final 0.0066056709132949050986 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047334364332131083353 14.98652894566508742 y final 0.034234375057825339184 8.6324344820141210022 z final 0.022499615672267644917 5.6208522769437028188 xy final -1.3345751442172881416e-08 xz final 0.0066056709132949050986 yz final 3.1421245431124972816e-09 remap Changing box ... triclinic box = (0.047334364 0.03422581 0.022493987) to (14.986529 8.6302748 5.619446) with tilt (-1.3342413e-08 0.0066040183 3.1413384e-09) triclinic box = (0.047334364 0.034234375 0.022493987) to (14.986529 8.6324345 5.619446) with tilt (-1.3342413e-08 0.0066040183 3.1413384e-09) triclinic box = (0.047334364 0.034234375 0.022499616) to (14.986529 8.6324345 5.6208523) with tilt (-1.3342413e-08 0.0066040183 3.1413384e-09) triclinic box = (0.047334364 0.034234375 0.022499616) to (14.986529 8.6324345 5.6208523) with tilt (-1.3345751e-08 0.0066040183 3.1413384e-09) triclinic box = (0.047334364 0.034234375 0.022499616) to (14.986529 8.6324345 5.6208523) with tilt (-1.3345751e-08 0.0066056709 3.1413384e-09) triclinic box = (0.047334364 0.034234375 0.022499616) to (14.986529 8.6324345 5.6208523) with tilt (-1.3345751e-08 0.0066056709 3.1421245e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18277755 estimated absolute RMS force accuracy = 1.6513359e-05 estimated relative force accuracy = 1.1467893e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.0059447749 -13.516717 2549.2272 3983.4579 2447.4247 -0.0013687553 -662.31035 -0.0010537713 -13.516717 2549.2272 3983.4579 2447.4247 -0.0013687553 -662.31035 -0.0010537713 Loop time of 6.21e-07 on 1 procs for 0 steps with 72 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160312 ave 160312 max 160312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160312 Ave neighs/atom = 2226.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2993.3698993857465211 variable argminscale string $(v_currscale) variable argminscale string 0.99924999999999997158 variable argminstep string $(v_stepnum) variable argminstep string -3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047346206805068818957 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047346206805068818957 14.990278389984744933 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047346206805068818957 14.990278389984744933 y final 0.034242940075352945595 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047346206805068818957 14.990278389984744933 y final 0.034242940075352945595 8.6345942104309383325 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047346206805068818957 14.990278389984744933 y final 0.034242940075352945595 8.6345942104309383325 z final 0.022505244798030035053 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047346206805068818957 14.990278389984744933 y final 0.034242940075352945595 8.6345942104309383325 z final 0.022505244798030035053 5.622258544713766959 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047346206805068818957 14.990278389984744933 y final 0.034242940075352945595 8.6345942104309383325 z final 0.022505244798030035053 5.622258544713766959 xy final -1.334909038423997593e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047346206805068818957 14.990278389984744933 y final 0.034242940075352945595 8.6345942104309383325 z final 0.022505244798030035053 5.622258544713766959 xy final -1.334909038423997593e-08 xz final 0.006607323570516144759 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047346206805068818957 14.990278389984744933 y final 0.034242940075352945595 8.6345942104309383325 z final 0.022505244798030035053 5.622258544713766959 xy final -1.334909038423997593e-08 xz final 0.006607323570516144759 yz final 3.1429106638388206287e-09 remap Changing box ... triclinic box = (0.047346207 0.034234375 0.022499616) to (14.990278 8.6324345 5.6208523) with tilt (-1.3345751e-08 0.0066056709 3.1421245e-09) triclinic box = (0.047346207 0.03424294 0.022499616) to (14.990278 8.6345942 5.6208523) with tilt (-1.3345751e-08 0.0066056709 3.1421245e-09) triclinic box = (0.047346207 0.03424294 0.022505245) to (14.990278 8.6345942 5.6222585) with tilt (-1.3345751e-08 0.0066056709 3.1421245e-09) triclinic box = (0.047346207 0.03424294 0.022505245) to (14.990278 8.6345942 5.6222585) with tilt (-1.334909e-08 0.0066056709 3.1421245e-09) triclinic box = (0.047346207 0.03424294 0.022505245) to (14.990278 8.6345942 5.6222585) with tilt (-1.334909e-08 0.0066073236 3.1421245e-09) triclinic box = (0.047346207 0.03424294 0.022505245) to (14.990278 8.6345942 5.6222585) with tilt (-1.334909e-08 0.0066073236 3.1429107e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18277498 estimated absolute RMS force accuracy = 1.6512051e-05 estimated relative force accuracy = 1.1466985e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.0039396269 -13.516723 1608.6727 2992.0907 1402.3714 0.013724653 -662.17991 0.0033336699 -13.516723 1608.6727 2992.0907 1402.3714 0.013724653 -662.17991 0.0033336699 Loop time of 6.51e-07 on 1 procs for 0 steps with 72 atoms 153.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160152 ave 160152 max 160152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160152 Ave neighs/atom = 2224.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2001.0449638365334977 variable argminscale string $(v_currscale) variable argminscale string 0.99950000000000005507 variable argminstep string $(v_stepnum) variable argminstep string -2 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047358049278006554561 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047358049278006554561 14.99402783430440067 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047358049278006554561 14.99402783430440067 y final 0.034251505092880545067 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047358049278006554561 14.99402783430440067 y final 0.034251505092880545067 8.6367539388477538864 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047358049278006554561 14.99402783430440067 y final 0.034251505092880545067 8.6367539388477538864 z final 0.022510873923792425189 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047358049278006554561 14.99402783430440067 y final 0.034251505092880545067 8.6367539388477538864 z final 0.022510873923792425189 5.623664812483830211 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047358049278006554561 14.99402783430440067 y final 0.034251505092880545067 8.6367539388477538864 z final 0.022510873923792425189 5.623664812483830211 xy final -1.335242932630706879e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047358049278006554561 14.99402783430440067 y final 0.034251505092880545067 8.6367539388477538864 z final 0.022510873923792425189 5.623664812483830211 xy final -1.335242932630706879e-08 xz final 0.0066089762277373844193 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047358049278006554561 14.99402783430440067 y final 0.034251505092880545067 8.6367539388477538864 z final 0.022510873923792425189 5.623664812483830211 xy final -1.335242932630706879e-08 xz final 0.0066089762277373844193 yz final 3.1436967845651431486e-09 remap Changing box ... triclinic box = (0.047358049 0.03424294 0.022505245) to (14.994028 8.6345942 5.6222585) with tilt (-1.334909e-08 0.0066073236 3.1429107e-09) triclinic box = (0.047358049 0.034251505 0.022505245) to (14.994028 8.6367539 5.6222585) with tilt (-1.334909e-08 0.0066073236 3.1429107e-09) triclinic box = (0.047358049 0.034251505 0.022510874) to (14.994028 8.6367539 5.6236648) with tilt (-1.334909e-08 0.0066073236 3.1429107e-09) triclinic box = (0.047358049 0.034251505 0.022510874) to (14.994028 8.6367539 5.6236648) with tilt (-1.3352429e-08 0.0066073236 3.1429107e-09) triclinic box = (0.047358049 0.034251505 0.022510874) to (14.994028 8.6367539 5.6236648) with tilt (-1.3352429e-08 0.0066089762 3.1429107e-09) triclinic box = (0.047358049 0.034251505 0.022510874) to (14.994028 8.6367539 5.6236648) with tilt (-1.3352429e-08 0.0066089762 3.1436968e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18277241 estimated absolute RMS force accuracy = 1.6510747e-05 estimated relative force accuracy = 1.1466079e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.0026688781 -13.516734 670.6657 2003.3874 358.52685 -0.00051039418 -661.35298 0.013498238 -13.516734 670.6657 2003.3874 358.52685 -0.00051039418 -661.35298 0.013498238 Loop time of 6.01e-07 on 1 procs for 0 steps with 72 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160028 ave 160028 max 160028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160028 Ave neighs/atom = 2222.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 1010.8599942478459752 variable argminscale string $(v_currscale) variable argminscale string 0.99975000000000002753 variable argminstep string $(v_stepnum) variable argminstep string -1 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047369891750944290165 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047369891750944290165 14.997777278624056407 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047369891750944290165 14.997777278624056407 y final 0.034260070110408144539 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047369891750944290165 14.997777278624056407 y final 0.034260070110408144539 8.6389136672645694404 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047369891750944290165 14.997777278624056407 y final 0.034260070110408144539 8.6389136672645694404 z final 0.022516503049554811855 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047369891750944290165 14.997777278624056407 y final 0.034260070110408144539 8.6389136672645694404 z final 0.022516503049554811855 5.625071080253893463 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047369891750944290165 14.997777278624056407 y final 0.034260070110408144539 8.6389136672645694404 z final 0.022516503049554811855 5.625071080253893463 xy final -1.335576826837416165e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047369891750944290165 14.997777278624056407 y final 0.034260070110408144539 8.6389136672645694404 z final 0.022516503049554811855 5.625071080253893463 xy final -1.335576826837416165e-08 xz final 0.0066106288849586240797 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047369891750944290165 14.997777278624056407 y final 0.034260070110408144539 8.6389136672645694404 z final 0.022516503049554811855 5.625071080253893463 xy final -1.335576826837416165e-08 xz final 0.0066106288849586240797 yz final 3.1444829052914660821e-09 remap Changing box ... triclinic box = (0.047369892 0.034251505 0.022510874) to (14.997777 8.6367539 5.6236648) with tilt (-1.3352429e-08 0.0066089762 3.1436968e-09) triclinic box = (0.047369892 0.03426007 0.022510874) to (14.997777 8.6389137 5.6236648) with tilt (-1.3352429e-08 0.0066089762 3.1436968e-09) triclinic box = (0.047369892 0.03426007 0.022516503) to (14.997777 8.6389137 5.6250711) with tilt (-1.3352429e-08 0.0066089762 3.1436968e-09) triclinic box = (0.047369892 0.03426007 0.022516503) to (14.997777 8.6389137 5.6250711) with tilt (-1.3355768e-08 0.0066089762 3.1436968e-09) triclinic box = (0.047369892 0.03426007 0.022516503) to (14.997777 8.6389137 5.6250711) with tilt (-1.3355768e-08 0.0066106289 3.1436968e-09) triclinic box = (0.047369892 0.03426007 0.022516503) to (14.997777 8.6389137 5.6250711) with tilt (-1.3355768e-08 0.0066106289 3.1444829e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276985 estimated absolute RMS force accuracy = 1.6509446e-05 estimated relative force accuracy = 1.1465176e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.002194669 -13.516737 -264.54738 1018.3091 -680.2452 0.011605102 -661.36964 -0.0020235149 -13.516737 -264.54738 1018.3091 -680.2452 0.011605102 -661.36964 -0.0020235149 Loop time of 6.11e-07 on 1 procs for 0 steps with 72 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159904 ave 159904 max 159904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159904 Ave neighs/atom = 2220.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 24.505519796481230799 variable argminscale string $(v_currscale) variable argminscale string 1 variable argminstep string $(v_stepnum) variable argminstep string 0 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047381734223882032708 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047381734223882032708 15.001526722943713921 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047381734223882032708 15.001526722943713921 y final 0.03426863512793575095 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047381734223882032708 15.001526722943713921 y final 0.03426863512793575095 8.6410733956813867707 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047381734223882032708 15.001526722943713921 y final 0.03426863512793575095 8.6410733956813867707 z final 0.022522132175317201991 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047381734223882032708 15.001526722943713921 y final 0.03426863512793575095 8.6410733956813867707 z final 0.022522132175317201991 5.6264773480239576031 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047381734223882032708 15.001526722943713921 y final 0.03426863512793575095 8.6410733956813867707 z final 0.022522132175317201991 5.6264773480239576031 xy final -1.3359107210441256165e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047381734223882032708 15.001526722943713921 y final 0.03426863512793575095 8.6410733956813867707 z final 0.022522132175317201991 5.6264773480239576031 xy final -1.3359107210441256165e-08 xz final 0.0066122815421798646074 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047381734223882032708 15.001526722943713921 y final 0.03426863512793575095 8.6410733956813867707 z final 0.022522132175317201991 5.6264773480239576031 xy final -1.3359107210441256165e-08 xz final 0.0066122815421798646074 yz final 3.1452690260177890156e-09 remap Changing box ... triclinic box = (0.047381734 0.03426007 0.022516503) to (15.001527 8.6389137 5.6250711) with tilt (-1.3355768e-08 0.0066106289 3.1444829e-09) triclinic box = (0.047381734 0.034268635 0.022516503) to (15.001527 8.6410734 5.6250711) with tilt (-1.3355768e-08 0.0066106289 3.1444829e-09) triclinic box = (0.047381734 0.034268635 0.022522132) to (15.001527 8.6410734 5.6264773) with tilt (-1.3355768e-08 0.0066106289 3.1444829e-09) triclinic box = (0.047381734 0.034268635 0.022522132) to (15.001527 8.6410734 5.6264773) with tilt (-1.3359107e-08 0.0066106289 3.1444829e-09) triclinic box = (0.047381734 0.034268635 0.022522132) to (15.001527 8.6410734 5.6264773) with tilt (-1.3359107e-08 0.0066122815 3.1444829e-09) triclinic box = (0.047381734 0.034268635 0.022522132) to (15.001527 8.6410734 5.6264773) with tilt (-1.3359107e-08 0.0066122815 3.145269e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276728 estimated absolute RMS force accuracy = 1.650815e-05 estimated relative force accuracy = 1.1464276e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.002031109 -13.516735 -1196.5827 35.877103 -1716.606 0.0099374795 -661.36959 -0.0075446791 -13.516735 -1196.5827 35.877103 -1716.606 0.0099374795 -661.36959 -0.0075446791 Loop time of 6.51e-07 on 1 procs for 0 steps with 72 atoms 153.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159776 ave 159776 max 159776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159776 Ave neighs/atom = 2219.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047393576696819761374 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047393576696819761374 15.005276167263367881 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047393576696819761374 15.005276167263367881 y final 0.034277200145463343484 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047393576696819761374 15.005276167263367881 y final 0.034277200145463343484 8.6432331240982005482 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047393576696819761374 15.005276167263367881 y final 0.034277200145463343484 8.6432331240982005482 z final 0.022527761301079588657 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047393576696819761374 15.005276167263367881 y final 0.034277200145463343484 8.6432331240982005482 z final 0.022527761301079588657 5.6278836157940199669 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047393576696819761374 15.005276167263367881 y final 0.034277200145463343484 8.6432331240982005482 z final 0.022527761301079588657 5.6278836157940199669 xy final -1.3362446152508347371e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047393576696819761374 15.005276167263367881 y final 0.034277200145463343484 8.6432331240982005482 z final 0.022527761301079588657 5.6278836157940199669 xy final -1.3362446152508347371e-08 xz final 0.0066139341994011034004 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047393576696819761374 15.005276167263367881 y final 0.034277200145463343484 8.6432331240982005482 z final 0.022527761301079588657 5.6278836157940199669 xy final -1.3362446152508347371e-08 xz final 0.0066139341994011034004 yz final 3.1460551467441115356e-09 remap Changing box ... triclinic box = (0.047393577 0.034268635 0.022522132) to (15.005276 8.6410734 5.6264773) with tilt (-1.3359107e-08 0.0066122815 3.145269e-09) triclinic box = (0.047393577 0.0342772 0.022522132) to (15.005276 8.6432331 5.6264773) with tilt (-1.3359107e-08 0.0066122815 3.145269e-09) triclinic box = (0.047393577 0.0342772 0.022527761) to (15.005276 8.6432331 5.6278836) with tilt (-1.3359107e-08 0.0066122815 3.145269e-09) triclinic box = (0.047393577 0.0342772 0.022527761) to (15.005276 8.6432331 5.6278836) with tilt (-1.3362446e-08 0.0066122815 3.145269e-09) triclinic box = (0.047393577 0.0342772 0.022527761) to (15.005276 8.6432331 5.6278836) with tilt (-1.3362446e-08 0.0066139342 3.145269e-09) triclinic box = (0.047393577 0.0342772 0.022527761) to (15.005276 8.6432331 5.6278836) with tilt (-1.3362446e-08 0.0066139342 3.1460551e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276472 estimated absolute RMS force accuracy = 1.6506857e-05 estimated relative force accuracy = 1.1463378e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.0040130014 -13.516724 -2125.2117 -943.75931 -2749.7774 0.0016136993 -661.32376 -0.0015523558 -13.516724 -2125.2117 -943.75931 -2749.7774 0.0016136993 -661.32376 -0.0015523558 Loop time of 5.91e-07 on 1 procs for 0 steps with 72 atoms 169.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159704 ave 159704 max 159704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159704 Ave neighs/atom = 2218.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047405419169757496978 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047405419169757496978 15.009025611583025395 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047405419169757496978 15.009025611583025395 y final 0.034285765162990949895 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047405419169757496978 15.009025611583025395 y final 0.034285765162990949895 8.6453928525150178785 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047405419169757496978 15.009025611583025395 y final 0.034285765162990949895 8.6453928525150178785 z final 0.022533390426841978793 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047405419169757496978 15.009025611583025395 y final 0.034285765162990949895 8.6453928525150178785 z final 0.022533390426841978793 5.6292898835640841071 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047405419169757496978 15.009025611583025395 y final 0.034285765162990949895 8.6453928525150178785 z final 0.022533390426841978793 5.6292898835640841071 xy final -1.3365785094575441885e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047405419169757496978 15.009025611583025395 y final 0.034285765162990949895 8.6453928525150178785 z final 0.022533390426841978793 5.6292898835640841071 xy final -1.3365785094575441885e-08 xz final 0.0066155868566223430607 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047405419169757496978 15.009025611583025395 y final 0.034285765162990949895 8.6453928525150178785 z final 0.022533390426841978793 5.6292898835640841071 xy final -1.3365785094575441885e-08 xz final 0.0066155868566223430607 yz final 3.1468412674704348827e-09 remap Changing box ... triclinic box = (0.047405419 0.0342772 0.022527761) to (15.009026 8.6432331 5.6278836) with tilt (-1.3362446e-08 0.0066139342 3.1460551e-09) triclinic box = (0.047405419 0.034285765 0.022527761) to (15.009026 8.6453929 5.6278836) with tilt (-1.3362446e-08 0.0066139342 3.1460551e-09) triclinic box = (0.047405419 0.034285765 0.02253339) to (15.009026 8.6453929 5.6292899) with tilt (-1.3362446e-08 0.0066139342 3.1460551e-09) triclinic box = (0.047405419 0.034285765 0.02253339) to (15.009026 8.6453929 5.6292899) with tilt (-1.3365785e-08 0.0066139342 3.1460551e-09) triclinic box = (0.047405419 0.034285765 0.02253339) to (15.009026 8.6453929 5.6292899) with tilt (-1.3365785e-08 0.0066155869 3.1460551e-09) triclinic box = (0.047405419 0.034285765 0.02253339) to (15.009026 8.6453929 5.6292899) with tilt (-1.3365785e-08 0.0066155869 3.1468413e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276216 estimated absolute RMS force accuracy = 1.6505568e-05 estimated relative force accuracy = 1.1462483e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.0059824091 -13.516718 -3052.0395 -1920.7613 -3779.7071 0.0085837844 -661.44532 -0.0039752376 -13.516718 -3052.0395 -1920.7613 -3779.7071 0.0085837844 -661.44532 -0.0039752376 Loop time of 5.91e-07 on 1 procs for 0 steps with 72 atoms 169.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159600 ave 159600 max 159600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159600 Ave neighs/atom = 2216.6667 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 0.047417261642695232582 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047417261642695232582 15.012775055902679355 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047417261642695232582 15.012775055902679355 y final 0.034294330180518549367 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047417261642695232582 15.012775055902679355 y final 0.034294330180518549367 8.6475525809318334325 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047417261642695232582 15.012775055902679355 y final 0.034294330180518549367 8.6475525809318334325 z final 0.022539019552604365459 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047417261642695232582 15.012775055902679355 y final 0.034294330180518549367 8.6475525809318334325 z final 0.022539019552604365459 5.6306961513341464709 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047417261642695232582 15.012775055902679355 y final 0.034294330180518549367 8.6475525809318334325 z final 0.022539019552604365459 5.6306961513341464709 xy final -1.3369124036642534745e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047417261642695232582 15.012775055902679355 y final 0.034294330180518549367 8.6475525809318334325 z final 0.022539019552604365459 5.6306961513341464709 xy final -1.3369124036642534745e-08 xz final 0.0066172395138435818537 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047417261642695232582 15.012775055902679355 y final 0.034294330180518549367 8.6475525809318334325 z final 0.022539019552604365459 5.6306961513341464709 xy final -1.3369124036642534745e-08 xz final 0.0066172395138435818537 yz final 3.1476273881967574026e-09 remap Changing box ... triclinic box = (0.047417262 0.034285765 0.02253339) to (15.012775 8.6453929 5.6292899) with tilt (-1.3365785e-08 0.0066155869 3.1468413e-09) triclinic box = (0.047417262 0.03429433 0.02253339) to (15.012775 8.6475526 5.6292899) with tilt (-1.3365785e-08 0.0066155869 3.1468413e-09) triclinic box = (0.047417262 0.03429433 0.02253902) to (15.012775 8.6475526 5.6306962) with tilt (-1.3365785e-08 0.0066155869 3.1468413e-09) triclinic box = (0.047417262 0.03429433 0.02253902) to (15.012775 8.6475526 5.6306962) with tilt (-1.3369124e-08 0.0066155869 3.1468413e-09) triclinic box = (0.047417262 0.03429433 0.02253902) to (15.012775 8.6475526 5.6306962) with tilt (-1.3369124e-08 0.0066172395 3.1468413e-09) triclinic box = (0.047417262 0.03429433 0.02253902) to (15.012775 8.6475526 5.6306962) with tilt (-1.3369124e-08 0.0066172395 3.1476274e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275959 estimated absolute RMS force accuracy = 1.6504283e-05 estimated relative force accuracy = 1.146159e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.0079631939 -13.516698 -3975.9641 -2894.069 -4806.5274 0.0013175414 -661.30524 -0.0030008768 -13.516698 -3975.9641 -2894.069 -4806.5274 0.0013175414 -661.30524 -0.0030008768 Loop time of 6.61e-07 on 1 procs for 0 steps with 72 atoms 151.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159520 ave 159520 max 159520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159520 Ave neighs/atom = 2215.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047429104115632968186 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047429104115632968186 15.016524500222336869 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047429104115632968186 15.016524500222336869 y final 0.034302895198046155778 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047429104115632968186 15.016524500222336869 y final 0.034302895198046155778 8.6497123093486507628 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047429104115632968186 15.016524500222336869 y final 0.034302895198046155778 8.6497123093486507628 z final 0.022544648678366755595 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047429104115632968186 15.016524500222336869 y final 0.034302895198046155778 8.6497123093486507628 z final 0.022544648678366755595 5.6321024191042106111 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047429104115632968186 15.016524500222336869 y final 0.034302895198046155778 8.6497123093486507628 z final 0.022544648678366755595 5.6321024191042106111 xy final -1.3372462978709629259e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047429104115632968186 15.016524500222336869 y final 0.034302895198046155778 8.6497123093486507628 z final 0.022544648678366755595 5.6321024191042106111 xy final -1.3372462978709629259e-08 xz final 0.0066188921710648223815 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047429104115632968186 15.016524500222336869 y final 0.034302895198046155778 8.6497123093486507628 z final 0.022544648678366755595 5.6321024191042106111 xy final -1.3372462978709629259e-08 xz final 0.0066188921710648223815 yz final 3.1484135089230803361e-09 remap Changing box ... triclinic box = (0.047429104 0.03429433 0.02253902) to (15.016525 8.6475526 5.6306962) with tilt (-1.3369124e-08 0.0066172395 3.1476274e-09) triclinic box = (0.047429104 0.034302895 0.02253902) to (15.016525 8.6497123 5.6306962) with tilt (-1.3369124e-08 0.0066172395 3.1476274e-09) triclinic box = (0.047429104 0.034302895 0.022544649) to (15.016525 8.6497123 5.6321024) with tilt (-1.3369124e-08 0.0066172395 3.1476274e-09) triclinic box = (0.047429104 0.034302895 0.022544649) to (15.016525 8.6497123 5.6321024) with tilt (-1.3372463e-08 0.0066172395 3.1476274e-09) triclinic box = (0.047429104 0.034302895 0.022544649) to (15.016525 8.6497123 5.6321024) with tilt (-1.3372463e-08 0.0066188922 3.1476274e-09) triclinic box = (0.047429104 0.034302895 0.022544649) to (15.016525 8.6497123 5.6321024) with tilt (-1.3372463e-08 0.0066188922 3.1484135e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275703 estimated absolute RMS force accuracy = 1.6503002e-05 estimated relative force accuracy = 1.14607e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.0099291447 -13.516677 -4895.6108 -3864.1278 -5832.1927 -0.010404354 -661.49424 -0.0080592102 -13.516677 -4895.6108 -3864.1278 -5832.1927 -0.010404354 -661.49424 -0.0080592102 Loop time of 6.11e-07 on 1 procs for 0 steps with 72 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159456 ave 159456 max 159456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159456 Ave neighs/atom = 2214.6667 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 0.047440946588570710729 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047440946588570710729 15.020273944541992606 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047440946588570710729 15.020273944541992606 y final 0.03431146021557375525 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047440946588570710729 15.020273944541992606 y final 0.03431146021557375525 8.6518720377654663167 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047440946588570710729 15.020273944541992606 y final 0.03431146021557375525 8.6518720377654663167 z final 0.022550277804129145731 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047440946588570710729 15.020273944541992606 y final 0.03431146021557375525 8.6518720377654663167 z final 0.022550277804129145731 5.6335086868742747512 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047440946588570710729 15.020273944541992606 y final 0.03431146021557375525 8.6518720377654663167 z final 0.022550277804129145731 5.6335086868742747512 xy final -1.3375801920776723774e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047440946588570710729 15.020273944541992606 y final 0.03431146021557375525 8.6518720377654663167 z final 0.022550277804129145731 5.6335086868742747512 xy final -1.3375801920776723774e-08 xz final 0.0066205448282860620418 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047440946588570710729 15.020273944541992606 y final 0.03431146021557375525 8.6518720377654663167 z final 0.022550277804129145731 5.6335086868742747512 xy final -1.3375801920776723774e-08 xz final 0.0066205448282860620418 yz final 3.1491996296494032697e-09 remap Changing box ... triclinic box = (0.047440947 0.034302895 0.022544649) to (15.020274 8.6497123 5.6321024) with tilt (-1.3372463e-08 0.0066188922 3.1484135e-09) triclinic box = (0.047440947 0.03431146 0.022544649) to (15.020274 8.651872 5.6321024) with tilt (-1.3372463e-08 0.0066188922 3.1484135e-09) triclinic box = (0.047440947 0.03431146 0.022550278) to (15.020274 8.651872 5.6335087) with tilt (-1.3372463e-08 0.0066188922 3.1484135e-09) triclinic box = (0.047440947 0.03431146 0.022550278) to (15.020274 8.651872 5.6335087) with tilt (-1.3375802e-08 0.0066188922 3.1484135e-09) triclinic box = (0.047440947 0.03431146 0.022550278) to (15.020274 8.651872 5.6335087) with tilt (-1.3375802e-08 0.0066205448 3.1484135e-09) triclinic box = (0.047440947 0.03431146 0.022550278) to (15.020274 8.651872 5.6335087) with tilt (-1.3375802e-08 0.0066205448 3.1491996e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275447 estimated absolute RMS force accuracy = 1.6501724e-05 estimated relative force accuracy = 1.1459813e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.011882604 -13.516653 -5815.0244 -4832.7547 -6852.9238 0.0031521581 -661.05702 -0.00190994 -13.516653 -5815.0244 -4832.7547 -6852.9238 0.0031521581 -661.05702 -0.00190994 Loop time of 5.81e-07 on 1 procs for 0 steps with 72 atoms 172.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159448 ave 159448 max 159448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159448 Ave neighs/atom = 2214.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047452789061508439394 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047452789061508439394 15.024023388861646566 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047452789061508439394 15.024023388861646566 y final 0.034320025233101354722 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047452789061508439394 15.024023388861646566 y final 0.034320025233101354722 8.6540317661822818707 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047452789061508439394 15.024023388861646566 y final 0.034320025233101354722 8.6540317661822818707 z final 0.022555906929891532398 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047452789061508439394 15.024023388861646566 y final 0.034320025233101354722 8.6540317661822818707 z final 0.022555906929891532398 5.634914954644337115 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047452789061508439394 15.024023388861646566 y final 0.034320025233101354722 8.6540317661822818707 z final 0.022555906929891532398 5.634914954644337115 xy final -1.337914086284381498e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047452789061508439394 15.024023388861646566 y final 0.034320025233101354722 8.6540317661822818707 z final 0.022555906929891532398 5.634914954644337115 xy final -1.337914086284381498e-08 xz final 0.0066221974855073008348 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047452789061508439394 15.024023388861646566 y final 0.034320025233101354722 8.6540317661822818707 z final 0.022555906929891532398 5.634914954644337115 xy final -1.337914086284381498e-08 xz final 0.0066221974855073008348 yz final 3.1499857503757257896e-09 remap Changing box ... triclinic box = (0.047452789 0.03431146 0.022550278) to (15.024023 8.651872 5.6335087) with tilt (-1.3375802e-08 0.0066205448 3.1491996e-09) triclinic box = (0.047452789 0.034320025 0.022550278) to (15.024023 8.6540318 5.6335087) with tilt (-1.3375802e-08 0.0066205448 3.1491996e-09) triclinic box = (0.047452789 0.034320025 0.022555907) to (15.024023 8.6540318 5.634915) with tilt (-1.3375802e-08 0.0066205448 3.1491996e-09) triclinic box = (0.047452789 0.034320025 0.022555907) to (15.024023 8.6540318 5.634915) with tilt (-1.3379141e-08 0.0066205448 3.1491996e-09) triclinic box = (0.047452789 0.034320025 0.022555907) to (15.024023 8.6540318 5.634915) with tilt (-1.3379141e-08 0.0066221975 3.1491996e-09) triclinic box = (0.047452789 0.034320025 0.022555907) to (15.024023 8.6540318 5.634915) with tilt (-1.3379141e-08 0.0066221975 3.1499858e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275191 estimated absolute RMS force accuracy = 1.6500451e-05 estimated relative force accuracy = 1.1458929e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.013845403 -13.516623 -6729.7641 -5796.801 -7870.293 -0.0072531079 -661.34016 0.0038219032 -13.516623 -6729.7641 -5796.801 -7870.293 -0.0072531079 -661.34016 0.0038219032 Loop time of 6.71e-07 on 1 procs for 0 steps with 72 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159376 ave 159376 max 159376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159376 Ave neighs/atom = 2213.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047464631534446181937 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047464631534446181937 15.02777283318130408 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047464631534446181937 15.02777283318130408 y final 0.034328590250628961134 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047464631534446181937 15.02777283318130408 y final 0.034328590250628961134 8.656191494599099201 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047464631534446181937 15.02777283318130408 y final 0.034328590250628961134 8.656191494599099201 z final 0.022561536055653922533 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047464631534446181937 15.02777283318130408 y final 0.034328590250628961134 8.656191494599099201 z final 0.022561536055653922533 5.6363212224144012552 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047464631534446181937 15.02777283318130408 y final 0.034328590250628961134 8.656191494599099201 z final 0.022561536055653922533 5.6363212224144012552 xy final -1.3382479804910909494e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047464631534446181937 15.02777283318130408 y final 0.034328590250628961134 8.656191494599099201 z final 0.022561536055653922533 5.6363212224144012552 xy final -1.3382479804910909494e-08 xz final 0.0066238501427285413625 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047464631534446181937 15.02777283318130408 y final 0.034328590250628961134 8.656191494599099201 z final 0.022561536055653922533 5.6363212224144012552 xy final -1.3382479804910909494e-08 xz final 0.0066238501427285413625 yz final 3.1507718711020491367e-09 remap Changing box ... triclinic box = (0.047464632 0.034320025 0.022555907) to (15.027773 8.6540318 5.634915) with tilt (-1.3379141e-08 0.0066221975 3.1499858e-09) triclinic box = (0.047464632 0.03432859 0.022555907) to (15.027773 8.6561915 5.634915) with tilt (-1.3379141e-08 0.0066221975 3.1499858e-09) triclinic box = (0.047464632 0.03432859 0.022561536) to (15.027773 8.6561915 5.6363212) with tilt (-1.3379141e-08 0.0066221975 3.1499858e-09) triclinic box = (0.047464632 0.03432859 0.022561536) to (15.027773 8.6561915 5.6363212) with tilt (-1.338248e-08 0.0066221975 3.1499858e-09) triclinic box = (0.047464632 0.03432859 0.022561536) to (15.027773 8.6561915 5.6363212) with tilt (-1.338248e-08 0.0066238501 3.1499858e-09) triclinic box = (0.047464632 0.03432859 0.022561536) to (15.027773 8.6561915 5.6363212) with tilt (-1.338248e-08 0.0066238501 3.1507719e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274935 estimated absolute RMS force accuracy = 1.6499182e-05 estimated relative force accuracy = 1.1458048e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.015799771 -13.516588 -7642.325 -6757.5147 -8885.2344 0.0037166407 -660.45899 0.0047237743 -13.516588 -7642.325 -6757.5147 -8885.2344 0.0037166407 -660.45899 0.0047237743 Loop time of 6.32e-07 on 1 procs for 0 steps with 72 atoms 158.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.32e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159296 ave 159296 max 159296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159296 Ave neighs/atom = 2212.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047476474007383917542 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047476474007383917542 15.031522277500961593 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047476474007383917542 15.031522277500961593 y final 0.034337155268156567545 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047476474007383917542 15.031522277500961593 y final 0.034337155268156567545 8.6583512230159147549 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047476474007383917542 15.031522277500961593 y final 0.034337155268156567545 8.6583512230159147549 z final 0.022567165181416312669 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047476474007383917542 15.031522277500961593 y final 0.034337155268156567545 8.6583512230159147549 z final 0.022567165181416312669 5.6377274901844653954 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047476474007383917542 15.031522277500961593 y final 0.034337155268156567545 8.6583512230159147549 z final 0.022567165181416312669 5.6377274901844653954 xy final -1.3385818746978004008e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047476474007383917542 15.031522277500961593 y final 0.034337155268156567545 8.6583512230159147549 z final 0.022567165181416312669 5.6377274901844653954 xy final -1.3385818746978004008e-08 xz final 0.0066255027999497818902 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047476474007383917542 15.031522277500961593 y final 0.034337155268156567545 8.6583512230159147549 z final 0.022567165181416312669 5.6377274901844653954 xy final -1.3385818746978004008e-08 xz final 0.0066255027999497818902 yz final 3.1515579918283720702e-09 remap Changing box ... triclinic box = (0.047476474 0.03432859 0.022561536) to (15.031522 8.6561915 5.6363212) with tilt (-1.338248e-08 0.0066238501 3.1507719e-09) triclinic box = (0.047476474 0.034337155 0.022561536) to (15.031522 8.6583512 5.6363212) with tilt (-1.338248e-08 0.0066238501 3.1507719e-09) triclinic box = (0.047476474 0.034337155 0.022567165) to (15.031522 8.6583512 5.6377275) with tilt (-1.338248e-08 0.0066238501 3.1507719e-09) triclinic box = (0.047476474 0.034337155 0.022567165) to (15.031522 8.6583512 5.6377275) with tilt (-1.3385819e-08 0.0066238501 3.1507719e-09) triclinic box = (0.047476474 0.034337155 0.022567165) to (15.031522 8.6583512 5.6377275) with tilt (-1.3385819e-08 0.0066255028 3.1507719e-09) triclinic box = (0.047476474 0.034337155 0.022567165) to (15.031522 8.6583512 5.6377275) with tilt (-1.3385819e-08 0.0066255028 3.151558e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274679 estimated absolute RMS force accuracy = 1.6497916e-05 estimated relative force accuracy = 1.1457169e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.017744883 -13.51655 -8552.1189 -7717.646 -9896.7372 0.004498214 -660.61132 0.003506586 -13.51655 -8552.1189 -7717.646 -9896.7372 0.004498214 -660.61132 0.003506586 Loop time of 6.51e-07 on 1 procs for 0 steps with 72 atoms 307.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159224 ave 159224 max 159224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159224 Ave neighs/atom = 2211.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047488316480321646207 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047488316480321646207 15.035271721820615554 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047488316480321646207 15.035271721820615554 y final 0.034345720285684160078 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047488316480321646207 15.035271721820615554 y final 0.034345720285684160078 8.6605109514327303089 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047488316480321646207 15.035271721820615554 y final 0.034345720285684160078 8.6605109514327303089 z final 0.022572794307178699336 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047488316480321646207 15.035271721820615554 y final 0.034345720285684160078 8.6605109514327303089 z final 0.022572794307178699336 5.6391337579545277592 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047488316480321646207 15.035271721820615554 y final 0.034345720285684160078 8.6605109514327303089 z final 0.022572794307178699336 5.6391337579545277592 xy final -1.3389157689045096868e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047488316480321646207 15.035271721820615554 y final 0.034345720285684160078 8.6605109514327303089 z final 0.022572794307178699336 5.6391337579545277592 xy final -1.3389157689045096868e-08 xz final 0.0066271554571710206832 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047488316480321646207 15.035271721820615554 y final 0.034345720285684160078 8.6605109514327303089 z final 0.022572794307178699336 5.6391337579545277592 xy final -1.3389157689045096868e-08 xz final 0.0066271554571710206832 yz final 3.1523441125546945902e-09 remap Changing box ... triclinic box = (0.047488316 0.034337155 0.022567165) to (15.035272 8.6583512 5.6377275) with tilt (-1.3385819e-08 0.0066255028 3.151558e-09) triclinic box = (0.047488316 0.03434572 0.022567165) to (15.035272 8.660511 5.6377275) with tilt (-1.3385819e-08 0.0066255028 3.151558e-09) triclinic box = (0.047488316 0.03434572 0.022572794) to (15.035272 8.660511 5.6391338) with tilt (-1.3385819e-08 0.0066255028 3.151558e-09) triclinic box = (0.047488316 0.03434572 0.022572794) to (15.035272 8.660511 5.6391338) with tilt (-1.3389158e-08 0.0066255028 3.151558e-09) triclinic box = (0.047488316 0.03434572 0.022572794) to (15.035272 8.660511 5.6391338) with tilt (-1.3389158e-08 0.0066271555 3.151558e-09) triclinic box = (0.047488316 0.03434572 0.022572794) to (15.035272 8.660511 5.6391338) with tilt (-1.3389158e-08 0.0066271555 3.1523441e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274423 estimated absolute RMS force accuracy = 1.6496655e-05 estimated relative force accuracy = 1.1456293e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.019686462 -13.516504 -9459.0001 -8673.2883 -10904.18 0.020762248 -660.33798 -0.004695472 -13.516504 -9459.0001 -8673.2883 -10904.18 0.020762248 -660.33798 -0.004695472 Loop time of 6.11e-07 on 1 procs for 0 steps with 72 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159200 ave 159200 max 159200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159200 Ave neighs/atom = 2211.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04750015895325938875 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04750015895325938875 15.039021166140273067 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04750015895325938875 15.039021166140273067 y final 0.034354285303211766489 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04750015895325938875 15.039021166140273067 y final 0.034354285303211766489 8.6626706798495476392 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04750015895325938875 15.039021166140273067 y final 0.034354285303211766489 8.6626706798495476392 z final 0.022578423432941089471 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04750015895325938875 15.039021166140273067 y final 0.034354285303211766489 8.6626706798495476392 z final 0.022578423432941089471 5.6405400257245918993 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04750015895325938875 15.039021166140273067 y final 0.034354285303211766489 8.6626706798495476392 z final 0.022578423432941089471 5.6405400257245918993 xy final -1.3392496631112191383e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04750015895325938875 15.039021166140273067 y final 0.034354285303211766489 8.6626706798495476392 z final 0.022578423432941089471 5.6405400257245918993 xy final -1.3392496631112191383e-08 xz final 0.0066288081143922603436 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04750015895325938875 15.039021166140273067 y final 0.034354285303211766489 8.6626706798495476392 z final 0.022578423432941089471 5.6405400257245918993 xy final -1.3392496631112191383e-08 xz final 0.0066288081143922603436 yz final 3.1531302332810175237e-09 remap Changing box ... triclinic box = (0.047500159 0.03434572 0.022572794) to (15.039021 8.660511 5.6391338) with tilt (-1.3389158e-08 0.0066271555 3.1523441e-09) triclinic box = (0.047500159 0.034354285 0.022572794) to (15.039021 8.6626707 5.6391338) with tilt (-1.3389158e-08 0.0066271555 3.1523441e-09) triclinic box = (0.047500159 0.034354285 0.022578423) to (15.039021 8.6626707 5.64054) with tilt (-1.3389158e-08 0.0066271555 3.1523441e-09) triclinic box = (0.047500159 0.034354285 0.022578423) to (15.039021 8.6626707 5.64054) with tilt (-1.3392497e-08 0.0066271555 3.1523441e-09) triclinic box = (0.047500159 0.034354285 0.022578423) to (15.039021 8.6626707 5.64054) with tilt (-1.3392497e-08 0.0066288081 3.1523441e-09) triclinic box = (0.047500159 0.034354285 0.022578423) to (15.039021 8.6626707 5.64054) with tilt (-1.3392497e-08 0.0066288081 3.1531302e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274167 estimated absolute RMS force accuracy = 1.6495398e-05 estimated relative force accuracy = 1.145542e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.021629395 -13.51646 -10362.12 -9626.1879 -11910.751 0.01420508 -659.63415 -0.0084284066 -13.51646 -10362.12 -9626.1879 -11910.751 0.01420508 -659.63415 -0.0084284066 Loop time of 6.21e-07 on 1 procs for 0 steps with 72 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159152 ave 159152 max 159152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159152 Ave neighs/atom = 2210.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047512001426197117415 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047512001426197117415 15.042770610459927028 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047512001426197117415 15.042770610459927028 y final 0.034362850320739365961 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047512001426197117415 15.042770610459927028 y final 0.034362850320739365961 8.6648304082663614167 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047512001426197117415 15.042770610459927028 y final 0.034362850320739365961 8.6648304082663614167 z final 0.022584052558703472668 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047512001426197117415 15.042770610459927028 y final 0.034362850320739365961 8.6648304082663614167 z final 0.022584052558703472668 5.6419462934946542632 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047512001426197117415 15.042770610459927028 y final 0.034362850320739365961 8.6648304082663614167 z final 0.022584052558703472668 5.6419462934946542632 xy final -1.3395835573179282589e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047512001426197117415 15.042770610459927028 y final 0.034362850320739365961 8.6648304082663614167 z final 0.022584052558703472668 5.6419462934946542632 xy final -1.3395835573179282589e-08 xz final 0.0066304607716134991366 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047512001426197117415 15.042770610459927028 y final 0.034362850320739365961 8.6648304082663614167 z final 0.022584052558703472668 5.6419462934946542632 xy final -1.3395835573179282589e-08 xz final 0.0066304607716134991366 yz final 3.1539163540073400436e-09 remap Changing box ... triclinic box = (0.047512001 0.034354285 0.022578423) to (15.042771 8.6626707 5.64054) with tilt (-1.3392497e-08 0.0066288081 3.1531302e-09) triclinic box = (0.047512001 0.03436285 0.022578423) to (15.042771 8.6648304 5.64054) with tilt (-1.3392497e-08 0.0066288081 3.1531302e-09) triclinic box = (0.047512001 0.03436285 0.022584053) to (15.042771 8.6648304 5.6419463) with tilt (-1.3392497e-08 0.0066288081 3.1531302e-09) triclinic box = (0.047512001 0.03436285 0.022584053) to (15.042771 8.6648304 5.6419463) with tilt (-1.3395836e-08 0.0066288081 3.1531302e-09) triclinic box = (0.047512001 0.03436285 0.022584053) to (15.042771 8.6648304 5.6419463) with tilt (-1.3395836e-08 0.0066304608 3.1531302e-09) triclinic box = (0.047512001 0.03436285 0.022584053) to (15.042771 8.6648304 5.6419463) with tilt (-1.3395836e-08 0.0066304608 3.1539164e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273912 estimated absolute RMS force accuracy = 1.6494145e-05 estimated relative force accuracy = 1.145455e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.023558393 -13.516407 -11263.564 -10576.32 -12913.579 -0.0063220663 -659.88157 -0.0045439645 -13.516407 -11263.564 -10576.32 -12913.579 -0.0063220663 -659.88157 -0.0045439645 Loop time of 6.61e-07 on 1 procs for 0 steps with 72 atoms 151.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159112 ave 159112 max 159112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159112 Ave neighs/atom = 2209.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047523843899134859958 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047523843899134859958 15.046520054779584541 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047523843899134859958 15.046520054779584541 y final 0.034371415338266972372 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047523843899134859958 15.046520054779584541 y final 0.034371415338266972372 8.666990136683178747 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047523843899134859958 15.046520054779584541 y final 0.034371415338266972372 8.666990136683178747 z final 0.022589681684465862804 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047523843899134859958 15.046520054779584541 y final 0.034371415338266972372 8.666990136683178747 z final 0.022589681684465862804 5.6433525612647184033 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047523843899134859958 15.046520054779584541 y final 0.034371415338266972372 8.666990136683178747 z final 0.022589681684465862804 5.6433525612647184033 xy final -1.3399174515246377103e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047523843899134859958 15.046520054779584541 y final 0.034371415338266972372 8.666990136683178747 z final 0.022589681684465862804 5.6433525612647184033 xy final -1.3399174515246377103e-08 xz final 0.0066321134288347396643 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047523843899134859958 15.046520054779584541 y final 0.034371415338266972372 8.666990136683178747 z final 0.022589681684465862804 5.6433525612647184033 xy final -1.3399174515246377103e-08 xz final 0.0066321134288347396643 yz final 3.1547024747336633907e-09 remap Changing box ... triclinic box = (0.047523844 0.03436285 0.022584053) to (15.04652 8.6648304 5.6419463) with tilt (-1.3395836e-08 0.0066304608 3.1539164e-09) triclinic box = (0.047523844 0.034371415 0.022584053) to (15.04652 8.6669901 5.6419463) with tilt (-1.3395836e-08 0.0066304608 3.1539164e-09) triclinic box = (0.047523844 0.034371415 0.022589682) to (15.04652 8.6669901 5.6433526) with tilt (-1.3395836e-08 0.0066304608 3.1539164e-09) triclinic box = (0.047523844 0.034371415 0.022589682) to (15.04652 8.6669901 5.6433526) with tilt (-1.3399175e-08 0.0066304608 3.1539164e-09) triclinic box = (0.047523844 0.034371415 0.022589682) to (15.04652 8.6669901 5.6433526) with tilt (-1.3399175e-08 0.0066321134 3.1539164e-09) triclinic box = (0.047523844 0.034371415 0.022589682) to (15.04652 8.6669901 5.6433526) with tilt (-1.3399175e-08 0.0066321134 3.1547025e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273656 estimated absolute RMS force accuracy = 1.6492896e-05 estimated relative force accuracy = 1.1453682e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.02548851 -13.516348 -12161.396 -11524.243 -13911.216 -0.001224619 -660.07128 0.0020866556 -13.516348 -12161.396 -11524.243 -13911.216 -0.001224619 -660.07128 0.0020866556 Loop time of 6.41e-07 on 1 procs for 0 steps with 72 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159036 ave 159036 max 159036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159036 Ave neighs/atom = 2208.8333 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 0.047535686372072595562 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047535686372072595562 15.050269499099242054 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047535686372072595562 15.050269499099242054 y final 0.034379980355794571845 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047535686372072595562 15.050269499099242054 y final 0.034379980355794571845 8.6691498650999960773 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047535686372072595562 15.050269499099242054 y final 0.034379980355794571845 8.6691498650999960773 z final 0.02259531081022825641 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047535686372072595562 15.050269499099242054 y final 0.034379980355794571845 8.6691498650999960773 z final 0.02259531081022825641 5.6447588290347825435 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047535686372072595562 15.050269499099242054 y final 0.034379980355794571845 8.6691498650999960773 z final 0.02259531081022825641 5.6447588290347825435 xy final -1.3402513457313471617e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047535686372072595562 15.050269499099242054 y final 0.034379980355794571845 8.6691498650999960773 z final 0.02259531081022825641 5.6447588290347825435 xy final -1.3402513457313471617e-08 xz final 0.0066337660860559793247 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047535686372072595562 15.050269499099242054 y final 0.034379980355794571845 8.6691498650999960773 z final 0.02259531081022825641 5.6447588290347825435 xy final -1.3402513457313471617e-08 xz final 0.0066337660860559793247 yz final 3.1554885954599863243e-09 remap Changing box ... triclinic box = (0.047535686 0.034371415 0.022589682) to (15.050269 8.6669901 5.6433526) with tilt (-1.3399175e-08 0.0066321134 3.1547025e-09) triclinic box = (0.047535686 0.03437998 0.022589682) to (15.050269 8.6691499 5.6433526) with tilt (-1.3399175e-08 0.0066321134 3.1547025e-09) triclinic box = (0.047535686 0.03437998 0.022595311) to (15.050269 8.6691499 5.6447588) with tilt (-1.3399175e-08 0.0066321134 3.1547025e-09) triclinic box = (0.047535686 0.03437998 0.022595311) to (15.050269 8.6691499 5.6447588) with tilt (-1.3402513e-08 0.0066321134 3.1547025e-09) triclinic box = (0.047535686 0.03437998 0.022595311) to (15.050269 8.6691499 5.6447588) with tilt (-1.3402513e-08 0.0066337661 3.1547025e-09) triclinic box = (0.047535686 0.03437998 0.022595311) to (15.050269 8.6691499 5.6447588) with tilt (-1.3402513e-08 0.0066337661 3.1554886e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.182734 estimated absolute RMS force accuracy = 1.6491651e-05 estimated relative force accuracy = 1.1452818e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.027407989 -13.516287 -13055.611 -12468.055 -14906.555 0.002408613 -659.24201 0.0062150282 -13.516287 -13055.611 -12468.055 -14906.555 0.002408613 -659.24201 0.0062150282 Loop time of 6.52e-07 on 1 procs for 0 steps with 72 atoms 153.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.52e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158876 ave 158876 max 158876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158876 Ave neighs/atom = 2206.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047547528845010324228 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047547528845010324228 15.054018943418896015 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047547528845010324228 15.054018943418896015 y final 0.034388545373322171317 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047547528845010324228 15.054018943418896015 y final 0.034388545373322171317 8.6713095935168116313 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047547528845010324228 15.054018943418896015 y final 0.034388545373322171317 8.6713095935168116313 z final 0.022600939935990639607 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047547528845010324228 15.054018943418896015 y final 0.034388545373322171317 8.6713095935168116313 z final 0.022600939935990639607 5.6461650968048449073 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047547528845010324228 15.054018943418896015 y final 0.034388545373322171317 8.6713095935168116313 z final 0.022600939935990639607 5.6461650968048449073 xy final -1.3405852399380564477e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047547528845010324228 15.054018943418896015 y final 0.034388545373322171317 8.6713095935168116313 z final 0.022600939935990639607 5.6461650968048449073 xy final -1.3405852399380564477e-08 xz final 0.0066354187432772181177 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047547528845010324228 15.054018943418896015 y final 0.034388545373322171317 8.6713095935168116313 z final 0.022600939935990639607 5.6461650968048449073 xy final -1.3405852399380564477e-08 xz final 0.0066354187432772181177 yz final 3.1562747161863088442e-09 remap Changing box ... triclinic box = (0.047547529 0.03437998 0.022595311) to (15.054019 8.6691499 5.6447588) with tilt (-1.3402513e-08 0.0066337661 3.1554886e-09) triclinic box = (0.047547529 0.034388545 0.022595311) to (15.054019 8.6713096 5.6447588) with tilt (-1.3402513e-08 0.0066337661 3.1554886e-09) triclinic box = (0.047547529 0.034388545 0.02260094) to (15.054019 8.6713096 5.6461651) with tilt (-1.3402513e-08 0.0066337661 3.1554886e-09) triclinic box = (0.047547529 0.034388545 0.02260094) to (15.054019 8.6713096 5.6461651) with tilt (-1.3405852e-08 0.0066337661 3.1554886e-09) triclinic box = (0.047547529 0.034388545 0.02260094) to (15.054019 8.6713096 5.6461651) with tilt (-1.3405852e-08 0.0066354187 3.1554886e-09) triclinic box = (0.047547529 0.034388545 0.02260094) to (15.054019 8.6713096 5.6461651) with tilt (-1.3405852e-08 0.0066354187 3.1562747e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273145 estimated absolute RMS force accuracy = 1.6490411e-05 estimated relative force accuracy = 1.1451956e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.029332937 -13.516224 -13948.172 -13408.418 -15900.062 -0.0027798185 -658.63364 0.0031240836 -13.516224 -13948.172 -13408.418 -15900.062 -0.0027798185 -658.63364 0.0031240836 Loop time of 6.31e-07 on 1 procs for 0 steps with 72 atoms 158.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158804 ave 158804 max 158804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158804 Ave neighs/atom = 2205.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047559371317948066771 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047559371317948066771 15.057768387738553528 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047559371317948066771 15.057768387738553528 y final 0.034397110390849777728 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047559371317948066771 15.057768387738553528 y final 0.034397110390849777728 8.6734693219336271852 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047559371317948066771 15.057768387738553528 y final 0.034397110390849777728 8.6734693219336271852 z final 0.022606569061753029742 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047559371317948066771 15.057768387738553528 y final 0.034397110390849777728 8.6734693219336271852 z final 0.022606569061753029742 5.6475713645749090475 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047559371317948066771 15.057768387738553528 y final 0.034397110390849777728 8.6734693219336271852 z final 0.022606569061753029742 5.6475713645749090475 xy final -1.3409191341447658992e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047559371317948066771 15.057768387738553528 y final 0.034397110390849777728 8.6734693219336271852 z final 0.022606569061753029742 5.6475713645749090475 xy final -1.3409191341447658992e-08 xz final 0.0066370714004984586454 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047559371317948066771 15.057768387738553528 y final 0.034397110390849777728 8.6734693219336271852 z final 0.022606569061753029742 5.6475713645749090475 xy final -1.3409191341447658992e-08 xz final 0.0066370714004984586454 yz final 3.1570608369126317777e-09 remap Changing box ... triclinic box = (0.047559371 0.034388545 0.02260094) to (15.057768 8.6713096 5.6461651) with tilt (-1.3405852e-08 0.0066354187 3.1562747e-09) triclinic box = (0.047559371 0.03439711 0.02260094) to (15.057768 8.6734693 5.6461651) with tilt (-1.3405852e-08 0.0066354187 3.1562747e-09) triclinic box = (0.047559371 0.03439711 0.022606569) to (15.057768 8.6734693 5.6475714) with tilt (-1.3405852e-08 0.0066354187 3.1562747e-09) triclinic box = (0.047559371 0.03439711 0.022606569) to (15.057768 8.6734693 5.6475714) with tilt (-1.3409191e-08 0.0066354187 3.1562747e-09) triclinic box = (0.047559371 0.03439711 0.022606569) to (15.057768 8.6734693 5.6475714) with tilt (-1.3409191e-08 0.0066370714 3.1562747e-09) triclinic box = (0.047559371 0.03439711 0.022606569) to (15.057768 8.6734693 5.6475714) with tilt (-1.3409191e-08 0.0066370714 3.1570608e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272889 estimated absolute RMS force accuracy = 1.6489175e-05 estimated relative force accuracy = 1.1451098e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.031248613 -13.51615 -14838.891 -14346.982 -16888.919 0.00013026827 -659.0867 -0.00062389178 -13.51615 -14838.891 -14346.982 -16888.919 0.00013026827 -659.0867 -0.00062389178 Loop time of 7.02e-07 on 1 procs for 0 steps with 72 atoms 142.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158764 ave 158764 max 158764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158764 Ave neighs/atom = 2205.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047571213790885809314 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047571213790885809314 15.061517832058209265 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047571213790885809314 15.061517832058209265 y final 0.034405675408377384139 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047571213790885809314 15.061517832058209265 y final 0.034405675408377384139 8.6756290503504445155 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047571213790885809314 15.061517832058209265 y final 0.034405675408377384139 8.6756290503504445155 z final 0.022612198187515423348 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047571213790885809314 15.061517832058209265 y final 0.034405675408377384139 8.6756290503504445155 z final 0.022612198187515423348 5.6489776323449731876 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047571213790885809314 15.061517832058209265 y final 0.034405675408377384139 8.6756290503504445155 z final 0.022612198187515423348 5.6489776323449731876 xy final -1.3412530283514753506e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047571213790885809314 15.061517832058209265 y final 0.034405675408377384139 8.6756290503504445155 z final 0.022612198187515423348 5.6489776323449731876 xy final -1.3412530283514753506e-08 xz final 0.0066387240577196991731 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047571213790885809314 15.061517832058209265 y final 0.034405675408377384139 8.6756290503504445155 z final 0.022612198187515423348 5.6489776323449731876 xy final -1.3412530283514753506e-08 xz final 0.0066387240577196991731 yz final 3.1578469576389551248e-09 remap Changing box ... triclinic box = (0.047571214 0.03439711 0.022606569) to (15.061518 8.6734693 5.6475714) with tilt (-1.3409191e-08 0.0066370714 3.1570608e-09) triclinic box = (0.047571214 0.034405675 0.022606569) to (15.061518 8.6756291 5.6475714) with tilt (-1.3409191e-08 0.0066370714 3.1570608e-09) triclinic box = (0.047571214 0.034405675 0.022612198) to (15.061518 8.6756291 5.6489776) with tilt (-1.3409191e-08 0.0066370714 3.1570608e-09) triclinic box = (0.047571214 0.034405675 0.022612198) to (15.061518 8.6756291 5.6489776) with tilt (-1.341253e-08 0.0066370714 3.1570608e-09) triclinic box = (0.047571214 0.034405675 0.022612198) to (15.061518 8.6756291 5.6489776) with tilt (-1.341253e-08 0.0066387241 3.1570608e-09) triclinic box = (0.047571214 0.034405675 0.022612198) to (15.061518 8.6756291 5.6489776) with tilt (-1.341253e-08 0.0066387241 3.157847e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272634 estimated absolute RMS force accuracy = 1.6487943e-05 estimated relative force accuracy = 1.1450242e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.033157739 -13.516074 -15724.929 -15282.497 -17875.487 -0.0022633056 -659.25418 0.0029656291 -13.516074 -15724.929 -15282.497 -17875.487 -0.0022633056 -659.25418 0.0029656291 Loop time of 7.51e-07 on 1 procs for 0 steps with 72 atoms 133.2% 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 | | 7.51e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158668 ave 158668 max 158668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158668 Ave neighs/atom = 2203.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047583056263823537979 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047583056263823537979 15.065267276377863226 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047583056263823537979 15.065267276377863226 y final 0.034414240425904976672 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047583056263823537979 15.065267276377863226 y final 0.034414240425904976672 8.6777887787672600695 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047583056263823537979 15.065267276377863226 y final 0.034414240425904976672 8.6777887787672600695 z final 0.022617827313277806545 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047583056263823537979 15.065267276377863226 y final 0.034414240425904976672 8.6777887787672600695 z final 0.022617827313277806545 5.6503839001150355514 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047583056263823537979 15.065267276377863226 y final 0.034414240425904976672 8.6777887787672600695 z final 0.022617827313277806545 5.6503839001150355514 xy final -1.3415869225581844712e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047583056263823537979 15.065267276377863226 y final 0.034414240425904976672 8.6777887787672600695 z final 0.022617827313277806545 5.6503839001150355514 xy final -1.3415869225581844712e-08 xz final 0.0066403767149409379661 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047583056263823537979 15.065267276377863226 y final 0.034414240425904976672 8.6777887787672600695 z final 0.022617827313277806545 5.6503839001150355514 xy final -1.3415869225581844712e-08 xz final 0.0066403767149409379661 yz final 3.1586330783652776448e-09 remap Changing box ... triclinic box = (0.047583056 0.034405675 0.022612198) to (15.065267 8.6756291 5.6489776) with tilt (-1.341253e-08 0.0066387241 3.157847e-09) triclinic box = (0.047583056 0.03441424 0.022612198) to (15.065267 8.6777888 5.6489776) with tilt (-1.341253e-08 0.0066387241 3.157847e-09) triclinic box = (0.047583056 0.03441424 0.022617827) to (15.065267 8.6777888 5.6503839) with tilt (-1.341253e-08 0.0066387241 3.157847e-09) triclinic box = (0.047583056 0.03441424 0.022617827) to (15.065267 8.6777888 5.6503839) with tilt (-1.3415869e-08 0.0066387241 3.157847e-09) triclinic box = (0.047583056 0.03441424 0.022617827) to (15.065267 8.6777888 5.6503839) with tilt (-1.3415869e-08 0.0066403767 3.157847e-09) triclinic box = (0.047583056 0.03441424 0.022617827) to (15.065267 8.6777888 5.6503839) with tilt (-1.3415869e-08 0.0066403767 3.1586331e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272378 estimated absolute RMS force accuracy = 1.6486715e-05 estimated relative force accuracy = 1.144939e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.035059194 -13.515999 -16609.831 -16215.907 -18859.347 -0.0002527988 -659.13557 -0.0040082012 -13.515999 -16609.831 -16215.907 -18859.347 -0.0002527988 -659.13557 -0.0040082012 Loop time of 7.01e-07 on 1 procs for 0 steps with 72 atoms 142.7% 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 | | 7.01e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158484 ave 158484 max 158484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158484 Ave neighs/atom = 2201.1667 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 0.047594898736761280522 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047594898736761280522 15.069016720697520739 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047594898736761280522 15.069016720697520739 y final 0.034422805443432583083 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047594898736761280522 15.069016720697520739 y final 0.034422805443432583083 8.6799485071840756234 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047594898736761280522 15.069016720697520739 y final 0.034422805443432583083 8.6799485071840756234 z final 0.02262345643904019668 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047594898736761280522 15.069016720697520739 y final 0.034422805443432583083 8.6799485071840756234 z final 0.02262345643904019668 5.6517901678850996916 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047594898736761280522 15.069016720697520739 y final 0.034422805443432583083 8.6799485071840756234 z final 0.02262345643904019668 5.6517901678850996916 xy final -1.3419208167648939226e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047594898736761280522 15.069016720697520739 y final 0.034422805443432583083 8.6799485071840756234 z final 0.02262345643904019668 5.6517901678850996916 xy final -1.3419208167648939226e-08 xz final 0.0066420293721621776264 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047594898736761280522 15.069016720697520739 y final 0.034422805443432583083 8.6799485071840756234 z final 0.02262345643904019668 5.6517901678850996916 xy final -1.3419208167648939226e-08 xz final 0.0066420293721621776264 yz final 3.1594191990916005783e-09 remap Changing box ... triclinic box = (0.047594899 0.03441424 0.022617827) to (15.069017 8.6777888 5.6503839) with tilt (-1.3415869e-08 0.0066403767 3.1586331e-09) triclinic box = (0.047594899 0.034422805 0.022617827) to (15.069017 8.6799485 5.6503839) with tilt (-1.3415869e-08 0.0066403767 3.1586331e-09) triclinic box = (0.047594899 0.034422805 0.022623456) to (15.069017 8.6799485 5.6517902) with tilt (-1.3415869e-08 0.0066403767 3.1586331e-09) triclinic box = (0.047594899 0.034422805 0.022623456) to (15.069017 8.6799485 5.6517902) with tilt (-1.3419208e-08 0.0066403767 3.1586331e-09) triclinic box = (0.047594899 0.034422805 0.022623456) to (15.069017 8.6799485 5.6517902) with tilt (-1.3419208e-08 0.0066420294 3.1586331e-09) triclinic box = (0.047594899 0.034422805 0.022623456) to (15.069017 8.6799485 5.6517902) with tilt (-1.3419208e-08 0.0066420294 3.1594192e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272123 estimated absolute RMS force accuracy = 1.6485492e-05 estimated relative force accuracy = 1.1448541e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.036968696 -13.515916 -17492.413 -17145.367 -19839.242 0.0011316661 -659.51513 -0.0013174204 -13.515916 -17492.413 -17145.367 -19839.242 0.0011316661 -659.51513 -0.0013174204 Loop time of 7.11e-07 on 1 procs for 0 steps with 72 atoms 281.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158388 ave 158388 max 158388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158388 Ave neighs/atom = 2199.8333 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 0.047606741209699009187 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047606741209699009187 15.0727661650171747 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047606741209699009187 15.0727661650171747 y final 0.034431370460960182556 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047606741209699009187 15.0727661650171747 y final 0.034431370460960182556 8.6821082356008911773 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047606741209699009187 15.0727661650171747 y final 0.034431370460960182556 8.6821082356008911773 z final 0.022629085564802583347 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047606741209699009187 15.0727661650171747 y final 0.034431370460960182556 8.6821082356008911773 z final 0.022629085564802583347 5.6531964356551620554 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047606741209699009187 15.0727661650171747 y final 0.034431370460960182556 8.6821082356008911773 z final 0.022629085564802583347 5.6531964356551620554 xy final -1.3422547109716030432e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047606741209699009187 15.0727661650171747 y final 0.034431370460960182556 8.6821082356008911773 z final 0.022629085564802583347 5.6531964356551620554 xy final -1.3422547109716030432e-08 xz final 0.0066436820293834164194 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047606741209699009187 15.0727661650171747 y final 0.034431370460960182556 8.6821082356008911773 z final 0.022629085564802583347 5.6531964356551620554 xy final -1.3422547109716030432e-08 xz final 0.0066436820293834164194 yz final 3.1602053198179230982e-09 remap Changing box ... triclinic box = (0.047606741 0.034422805 0.022623456) to (15.072766 8.6799485 5.6517902) with tilt (-1.3419208e-08 0.0066420294 3.1594192e-09) triclinic box = (0.047606741 0.03443137 0.022623456) to (15.072766 8.6821082 5.6517902) with tilt (-1.3419208e-08 0.0066420294 3.1594192e-09) triclinic box = (0.047606741 0.03443137 0.022629086) to (15.072766 8.6821082 5.6531964) with tilt (-1.3419208e-08 0.0066420294 3.1594192e-09) triclinic box = (0.047606741 0.03443137 0.022629086) to (15.072766 8.6821082 5.6531964) with tilt (-1.3422547e-08 0.0066420294 3.1594192e-09) triclinic box = (0.047606741 0.03443137 0.022629086) to (15.072766 8.6821082 5.6531964) with tilt (-1.3422547e-08 0.006643682 3.1594192e-09) triclinic box = (0.047606741 0.03443137 0.022629086) to (15.072766 8.6821082 5.6531964) with tilt (-1.3422547e-08 0.006643682 3.1602053e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18271868 estimated absolute RMS force accuracy = 1.6484273e-05 estimated relative force accuracy = 1.1447694e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.03885919 -13.515826 -18370.478 -18072.372 -20816.709 0.0054953128 -659.22032 0.0047241102 -13.515826 -18370.478 -18072.372 -20816.709 0.0054953128 -659.22032 0.0047241102 Loop time of 6.11e-07 on 1 procs for 0 steps with 72 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158340 ave 158340 max 158340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158340 Ave neighs/atom = 2199.1667 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 print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 24.505519796481230799 found at scale 1 at step number 0 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0.047369891750944290165 $(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 0.047369891750944290165 14.997777278624056407 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 0.047369891750944290165 14.997777278624056407 y final 0.034260070110408144539 $(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 0.047369891750944290165 14.997777278624056407 y final 0.034260070110408144539 8.6389136672645694404 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 0.047369891750944290165 14.997777278624056407 y final 0.034260070110408144539 8.6389136672645694404 z final 0.022516503049554811855 $(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 0.047369891750944290165 14.997777278624056407 y final 0.034260070110408144539 8.6389136672645694404 z final 0.022516503049554811855 5.625071080253893463 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 0.047369891750944290165 14.997777278624056407 y final 0.034260070110408144539 8.6389136672645694404 z final 0.022516503049554811855 5.625071080253893463 xy final -1.335576826837416165e-08 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0.047369891750944290165 14.997777278624056407 y final 0.034260070110408144539 8.6389136672645694404 z final 0.022516503049554811855 5.625071080253893463 xy final -1.335576826837416165e-08 xz final 0.0066106288849586240797 yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0.047369891750944290165 14.997777278624056407 y final 0.034260070110408144539 8.6389136672645694404 z final 0.022516503049554811855 5.625071080253893463 xy final -1.335576826837416165e-08 xz final 0.0066106288849586240797 yz final 3.1444829052914660821e-09 remap Changing box ... triclinic box = (0.047369892 0.03443137 0.022629086) to (14.997777 8.6821082 5.6531964) with tilt (-1.3422547e-08 0.006643682 3.1602053e-09) triclinic box = (0.047369892 0.03426007 0.022629086) to (14.997777 8.6389137 5.6531964) with tilt (-1.3422547e-08 0.006643682 3.1602053e-09) triclinic box = (0.047369892 0.03426007 0.022516503) to (14.997777 8.6389137 5.6250711) with tilt (-1.3422547e-08 0.006643682 3.1602053e-09) triclinic box = (0.047369892 0.03426007 0.022516503) to (14.997777 8.6389137 5.6250711) with tilt (-1.3355768e-08 0.006643682 3.1602053e-09) triclinic box = (0.047369892 0.03426007 0.022516503) to (14.997777 8.6389137 5.6250711) with tilt (-1.3355768e-08 0.0066106289 3.1602053e-09) triclinic box = (0.047369892 0.03426007 0.022516503) to (14.997777 8.6389137 5.6250711) with tilt (-1.3355768e-08 0.0066106289 3.1444829e-09) # 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) = 0.18276985 estimated absolute RMS force accuracy = 1.6509446e-05 estimated relative force accuracy = 1.1465176e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 15.36 | 15.36 | 15.36 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0 -13.516737 -264.54738 1018.3091 -680.2452 0.01160511 -661.36964 -0.0020235106 -13.516737 -264.54738 1018.3091 -680.2452 0.01160511 -661.36964 -0.0020235106 292 0 -13.516737 -262.39959 1006.0912 -671.26508 0.005960062 -636.45077 0.0060070387 -13.516737 -262.39959 1006.0912 -671.26508 0.005960062 -636.45077 0.0060070387 Loop time of 0.0848185 on 1 procs for 2 steps with 72 atoms 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5167366786709 -13.5167368555164 -13.5167368555164 Force two-norm initial, final = 0.97362367 0.94533364 Force max component initial, final = 0.79391425 0.7640055 Final line search alpha, max atom move = 5.1128558e-07 3.90625e-07 Iterations, force evaluations = 2 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079286 | 0.079286 | 0.079286 | 0.0 | 93.48 Bond | 1.5788e-05 | 1.5788e-05 | 1.5788e-05 | 0.0 | 0.02 Kspace | 0.00060751 | 0.00060751 | 0.00060751 | 0.0 | 0.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019621 | 0.0019621 | 0.0019621 | 0.0 | 2.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2684e-05 | 1.2684e-05 | 1.2684e-05 | 0.0 | 0.01 Other | | 0.002935 | | | 3.46 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159904 ave 159904 max 159904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159904 Ave neighs/atom = 2220.8889 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) = 0.18276985 estimated absolute RMS force accuracy = 1.6509451e-05 estimated relative force accuracy = 1.1465179e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 292 0.0023626551 -13.516737 -262.40148 1006.0877 -671.28629 0.0059599567 -636.45116 0.0060069844 -13.516737 -262.40148 1006.0877 -671.28629 0.0059599567 -636.45116 0.0060069844 309 0.0022411112 -13.516736 -262.78736 1008.586 -673.7814 2.718418e-05 -640.81518 0.00042333012 -13.516736 -262.78736 1008.586 -673.7814 2.718418e-05 -640.81518 0.00042333012 Loop time of 0.106508 on 1 procs for 17 steps with 72 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 = -13.5167368555168 -13.5167363856323 -13.5167361630542 Force two-norm initial, final = 0.010517112 0.0099827611 Force max component initial, final = 0.0023626551 0.0022411112 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 17 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10287 | 0.10287 | 0.10287 | 0.0 | 96.58 Bond | 1.6189e-05 | 1.6189e-05 | 1.6189e-05 | 0.0 | 0.02 Kspace | 0.00072192 | 0.00072192 | 0.00072192 | 0.0 | 0.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026123 | 0.0026123 | 0.0026123 | 0.0 | 2.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002897 | | | 0.27 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159896 ave 159896 max 159896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159896 Ave neighs/atom = 2220.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "(${fmax_eVperA}<${ftol}) && ($(abs(v_pxx_bar))<${stol}) && ($(abs(v_pyy_bar))<${stol}) && ($(abs(v_pzz_bar))<${stol}) && ($(abs(v_pxy_bar))<${stol}) && ($(abs(v_pxz_bar))<${stol}) && ($(abs(v_pyz_bar))<${stol})" then "jump SELF break" next num jump SELF minloop print "===========================" =========================== print "Minimization iteration: ${num} " Minimization iteration: 8 print "===========================" =========================== # Perform an isotropic energy scan variable xlo_orig string $(xlo) variable xlo_orig string 0.047383898204176065627 variable xhi_orig string $(xhi) variable xhi_orig string 14.997763272170825388 variable ylo_orig string $(ylo) variable ylo_orig string 0.034229040231106969139 variable yhi_orig string $(yhi) variable yhi_orig string 8.6389446971438701439 variable zlo_orig string $(zlo) variable zlo_orig string 0.02252999993927273098 variable zhi_orig string $(zhi) variable zhi_orig string 5.6250575833641756063 variable xy_orig string $(xy) variable xy_orig string -1.1220676525652865428e-08 variable xz_orig string $(xz) variable xz_orig string 0.0064237487926227104795 variable yz_orig string $(yz) variable yz_orig string 2.9550755853675471313e-09 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 0.047146978713155186791 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047146978713155186791 14.922774455809971528 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047146978713155186791 14.922774455809971528 y final 0.034057895029951434918 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047146978713155186791 14.922774455809971528 y final 0.034057895029951434918 8.5957499736581510774 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047146978713155186791 14.922774455809971528 y final 0.034057895029951434918 8.5957499736581510774 z final 0.022417349939576367707 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047146978713155186791 14.922774455809971528 y final 0.034057895029951434918 8.5957499736581510774 z final 0.022417349939576367707 5.5969322954473543774 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047146978713155186791 14.922774455809971528 y final 0.034057895029951434918 8.5957499736581510774 z final 0.022417349939576367707 5.5969322954473543774 xy final -1.116457314302460077e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047146978713155186791 14.922774455809971528 y final 0.034057895029951434918 8.5957499736581510774 z final 0.022417349939576367707 5.5969322954473543774 xy final -1.116457314302460077e-08 xz final 0.0063916300486595968924 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047146978713155186791 14.922774455809971528 y final 0.034057895029951434918 8.5957499736581510774 z final 0.022417349939576367707 5.5969322954473543774 xy final -1.116457314302460077e-08 xz final 0.0063916300486595968924 yz final 2.9403002074407095694e-09 remap Changing box ... triclinic box = (0.047146979 0.03422904 0.02253) to (14.922774 8.6389447 5.6250576) with tilt (-1.1220677e-08 0.0064237488 2.9550756e-09) triclinic box = (0.047146979 0.034057895 0.02253) to (14.922774 8.59575 5.6250576) with tilt (-1.1220677e-08 0.0064237488 2.9550756e-09) triclinic box = (0.047146979 0.034057895 0.02241735) to (14.922774 8.59575 5.5969323) with tilt (-1.1220677e-08 0.0064237488 2.9550756e-09) triclinic box = (0.047146979 0.034057895 0.02241735) to (14.922774 8.59575 5.5969323) with tilt (-1.1164573e-08 0.0064237488 2.9550756e-09) triclinic box = (0.047146979 0.034057895 0.02241735) to (14.922774 8.59575 5.5969323) with tilt (-1.1164573e-08 0.00639163 2.9550756e-09) triclinic box = (0.047146979 0.034057895 0.02241735) to (14.922774 8.59575 5.5969323) with tilt (-1.1164573e-08 0.00639163 2.9403002e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18282126 estimated absolute RMS force accuracy = 1.6536135e-05 estimated relative force accuracy = 1.148371e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.040623845 -13.515802 18993.283 21303.754 20735.996 -0.0074210117 -643.85524 -0.0039569008 -13.515802 18993.283 21303.754 20735.996 -0.0074210117 -643.85524 -0.0039569008 Loop time of 8.41e-07 on 1 procs for 0 steps with 72 atoms 237.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.41e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162164 ave 162164 max 162164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162164 Ave neighs/atom = 2252.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 20344.344499581216951 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 0.047158824687706227263 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047158824687706227263 14.926523896628014043 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047158824687706227263 14.926523896628014043 y final 0.034066452290009208159 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047158824687706227263 14.926523896628014043 y final 0.034066452290009208159 8.5979097098324359649 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047158824687706227263 14.926523896628014043 y final 0.034066452290009208159 8.5979097098324359649 z final 0.022422982439561183615 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047158824687706227263 14.926523896628014043 y final 0.034066452290009208159 8.5979097098324359649 z final 0.022422982439561183615 5.5983385598431958385 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047158824687706227263 14.926523896628014043 y final 0.034066452290009208159 8.5979097098324359649 z final 0.022422982439561183615 5.5983385598431958385 xy final -1.1167378312156014499e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047158824687706227263 14.926523896628014043 y final 0.034066452290009208159 8.5979097098324359649 z final 0.022422982439561183615 5.5983385598431958385 xy final -1.1167378312156014499e-08 xz final 0.0063932359858577527886 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047158824687706227263 14.926523896628014043 y final 0.034066452290009208159 8.5979097098324359649 z final 0.022422982439561183615 5.5983385598431958385 xy final -1.1167378312156014499e-08 xz final 0.0063932359858577527886 yz final 2.9410389763370511166e-09 remap Changing box ... triclinic box = (0.047158825 0.034057895 0.02241735) to (14.926524 8.59575 5.5969323) with tilt (-1.1164573e-08 0.00639163 2.9403002e-09) triclinic box = (0.047158825 0.034066452 0.02241735) to (14.926524 8.5979097 5.5969323) with tilt (-1.1164573e-08 0.00639163 2.9403002e-09) triclinic box = (0.047158825 0.034066452 0.022422982) to (14.926524 8.5979097 5.5983386) with tilt (-1.1164573e-08 0.00639163 2.9403002e-09) triclinic box = (0.047158825 0.034066452 0.022422982) to (14.926524 8.5979097 5.5983386) with tilt (-1.1167378e-08 0.00639163 2.9403002e-09) triclinic box = (0.047158825 0.034066452 0.022422982) to (14.926524 8.5979097 5.5983386) with tilt (-1.1167378e-08 0.006393236 2.9403002e-09) triclinic box = (0.047158825 0.034066452 0.022422982) to (14.926524 8.5979097 5.5983386) with tilt (-1.1167378e-08 0.006393236 2.941039e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281869 estimated absolute RMS force accuracy = 1.6534768e-05 estimated relative force accuracy = 1.1482761e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.038545381 -13.51589 18004.349 20259.213 19634.893 -0.0029474001 -643.86067 0.001465806 -13.51589 18004.349 20259.213 19634.893 -0.0029474001 -643.86067 0.001465806 Loop time of 1.152e-06 on 1 procs for 0 steps with 72 atoms 173.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.152e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161964 ave 161964 max 161964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161964 Ave neighs/atom = 2249.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 19299.48483143692647 variable argminscale string $(v_currscale) variable argminscale string 0.99524999999999996803 variable argminstep string $(v_stepnum) variable argminstep string -19 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047170670662257274675 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047170670662257274675 14.930273337446056559 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047170670662257274675 14.930273337446056559 y final 0.03407500955006698834 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047170670662257274675 14.930273337446056559 y final 0.03407500955006698834 8.6000694460067226288 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047170670662257274675 14.930273337446056559 y final 0.03407500955006698834 8.6000694460067226288 z final 0.022428614939546006463 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047170670662257274675 14.930273337446056559 y final 0.03407500955006698834 8.6000694460067226288 z final 0.022428614939546006463 5.5997448242390372997 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047170670662257274675 14.930273337446056559 y final 0.03407500955006698834 8.6000694460067226288 z final 0.022428614939546006463 5.5997448242390372997 xy final -1.1170183481287428229e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047170670662257274675 14.930273337446056559 y final 0.03407500955006698834 8.6000694460067226288 z final 0.022428614939546006463 5.5997448242390372997 xy final -1.1170183481287428229e-08 xz final 0.0063948419230559086848 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047170670662257274675 14.930273337446056559 y final 0.03407500955006698834 8.6000694460067226288 z final 0.022428614939546006463 5.5997448242390372997 xy final -1.1170183481287428229e-08 xz final 0.0063948419230559086848 yz final 2.941777745233393491e-09 remap Changing box ... triclinic box = (0.047170671 0.034066452 0.022422982) to (14.930273 8.5979097 5.5983386) with tilt (-1.1167378e-08 0.006393236 2.941039e-09) triclinic box = (0.047170671 0.03407501 0.022422982) to (14.930273 8.6000694 5.5983386) with tilt (-1.1167378e-08 0.006393236 2.941039e-09) triclinic box = (0.047170671 0.03407501 0.022428615) to (14.930273 8.6000694 5.5997448) with tilt (-1.1167378e-08 0.006393236 2.941039e-09) triclinic box = (0.047170671 0.03407501 0.022428615) to (14.930273 8.6000694 5.5997448) with tilt (-1.1170183e-08 0.006393236 2.941039e-09) triclinic box = (0.047170671 0.03407501 0.022428615) to (14.930273 8.6000694 5.5997448) with tilt (-1.1170183e-08 0.0063948419 2.941039e-09) triclinic box = (0.047170671 0.03407501 0.022428615) to (14.930273 8.6000694 5.5997448) with tilt (-1.1170183e-08 0.0063948419 2.9417777e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281611 estimated absolute RMS force accuracy = 1.6533405e-05 estimated relative force accuracy = 1.1481814e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.03646698 -13.515979 17015.121 19218.374 18536.709 0.0053038971 -643.94237 -0.0013841287 -13.515979 17015.121 19218.374 18536.709 0.0053038971 -643.94237 -0.0013841287 Loop time of 7.51e-07 on 1 procs for 0 steps with 72 atoms 266.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161828 ave 161828 max 161828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161828 Ave neighs/atom = 2247.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 18256.734574485541089 variable argminscale string $(v_currscale) variable argminscale string 0.99550000000000005151 variable argminstep string $(v_stepnum) variable argminstep string -18 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047182516636808315147 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047182516636808315147 14.934022778264099074 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047182516636808315147 14.934022778264099074 y final 0.03408356681012476852 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047182516636808315147 14.934022778264099074 y final 0.03408356681012476852 8.6022291821810092927 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047182516636808315147 14.934022778264099074 y final 0.03408356681012476852 8.6022291821810092927 z final 0.022434247439530822371 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047182516636808315147 14.934022778264099074 y final 0.03408356681012476852 8.6022291821810092927 z final 0.022434247439530822371 5.6011510886348778726 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047182516636808315147 14.934022778264099074 y final 0.03408356681012476852 8.6022291821810092927 z final 0.022434247439530822371 5.6011510886348778726 xy final -1.1172988650418840303e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047182516636808315147 14.934022778264099074 y final 0.03408356681012476852 8.6022291821810092927 z final 0.022434247439530822371 5.6011510886348778726 xy final -1.1172988650418840303e-08 xz final 0.0063964478602540637137 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047182516636808315147 14.934022778264099074 y final 0.03408356681012476852 8.6022291821810092927 z final 0.022434247439530822371 5.6011510886348778726 xy final -1.1172988650418840303e-08 xz final 0.0063964478602540637137 yz final 2.9425165141297350382e-09 remap Changing box ... triclinic box = (0.047182517 0.03407501 0.022428615) to (14.934023 8.6000694 5.5997448) with tilt (-1.1170183e-08 0.0063948419 2.9417777e-09) triclinic box = (0.047182517 0.034083567 0.022428615) to (14.934023 8.6022292 5.5997448) with tilt (-1.1170183e-08 0.0063948419 2.9417777e-09) triclinic box = (0.047182517 0.034083567 0.022434247) to (14.934023 8.6022292 5.6011511) with tilt (-1.1170183e-08 0.0063948419 2.9417777e-09) triclinic box = (0.047182517 0.034083567 0.022434247) to (14.934023 8.6022292 5.6011511) with tilt (-1.1172989e-08 0.0063948419 2.9417777e-09) triclinic box = (0.047182517 0.034083567 0.022434247) to (14.934023 8.6022292 5.6011511) with tilt (-1.1172989e-08 0.0063964479 2.9417777e-09) triclinic box = (0.047182517 0.034083567 0.022434247) to (14.934023 8.6022292 5.6011511) with tilt (-1.1172989e-08 0.0063964479 2.9425165e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281353 estimated absolute RMS force accuracy = 1.6532045e-05 estimated relative force accuracy = 1.148087e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.034387042 -13.516062 16030.19 18180.093 17440.806 -0.0011734786 -643.35979 0.008554101 -13.516062 16030.19 18180.093 17440.806 -0.0011734786 -643.35979 0.008554101 Loop time of 8.92e-07 on 1 procs for 0 steps with 72 atoms 224.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161748 ave 161748 max 161748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161748 Ave neighs/atom = 2246.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 17217.029585464591946 variable argminscale string $(v_currscale) variable argminscale string 0.99575000000000002398 variable argminstep string $(v_stepnum) variable argminstep string -17 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047194362611359362558 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047194362611359362558 14.937772219082141589 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047194362611359362558 14.937772219082141589 y final 0.034092124070182541762 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047194362611359362558 14.937772219082141589 y final 0.034092124070182541762 8.6043889183552941802 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047194362611359362558 14.937772219082141589 y final 0.034092124070182541762 8.6043889183552941802 z final 0.02243987993951563828 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047194362611359362558 14.937772219082141589 y final 0.034092124070182541762 8.6043889183552941802 z final 0.02243987993951563828 5.6025573530307184456 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047194362611359362558 14.937772219082141589 y final 0.034092124070182541762 8.6043889183552941802 z final 0.02243987993951563828 5.6025573530307184456 xy final -1.1175793819550254033e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047194362611359362558 14.937772219082141589 y final 0.034092124070182541762 8.6043889183552941802 z final 0.02243987993951563828 5.6025573530307184456 xy final -1.1175793819550254033e-08 xz final 0.0063980537974522196099 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047194362611359362558 14.937772219082141589 y final 0.034092124070182541762 8.6043889183552941802 z final 0.02243987993951563828 5.6025573530307184456 xy final -1.1175793819550254033e-08 xz final 0.0063980537974522196099 yz final 2.9432552830260769991e-09 remap Changing box ... triclinic box = (0.047194363 0.034083567 0.022434247) to (14.937772 8.6022292 5.6011511) with tilt (-1.1172989e-08 0.0063964479 2.9425165e-09) triclinic box = (0.047194363 0.034092124 0.022434247) to (14.937772 8.6043889 5.6011511) with tilt (-1.1172989e-08 0.0063964479 2.9425165e-09) triclinic box = (0.047194363 0.034092124 0.02243988) to (14.937772 8.6043889 5.6025574) with tilt (-1.1172989e-08 0.0063964479 2.9425165e-09) triclinic box = (0.047194363 0.034092124 0.02243988) to (14.937772 8.6043889 5.6025574) with tilt (-1.1175794e-08 0.0063964479 2.9425165e-09) triclinic box = (0.047194363 0.034092124 0.02243988) to (14.937772 8.6043889 5.6025574) with tilt (-1.1175794e-08 0.0063980538 2.9425165e-09) triclinic box = (0.047194363 0.034092124 0.02243988) to (14.937772 8.6043889 5.6025574) with tilt (-1.1175794e-08 0.0063980538 2.9432553e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281096 estimated absolute RMS force accuracy = 1.6530688e-05 estimated relative force accuracy = 1.1479928e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.032324052 -13.516141 15048.77 17144.612 16349.927 -0.0048046141 -643.72298 -0.0052588391 -13.516141 15048.77 17144.612 16349.927 -0.0048046141 -643.72298 -0.0052588391 Loop time of 8.11e-07 on 1 procs for 0 steps with 72 atoms 246.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161612 ave 161612 max 161612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161612 Ave neighs/atom = 2244.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 16181.103202543206862 variable argminscale string $(v_currscale) variable argminscale string 0.99599999999999999645 variable argminstep string $(v_stepnum) variable argminstep string -16 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047206208585910403031 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047206208585910403031 14.941521659900184105 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047206208585910403031 14.941521659900184105 y final 0.034100681330240315003 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047206208585910403031 14.941521659900184105 y final 0.034100681330240315003 8.606548654529580844 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047206208585910403031 14.941521659900184105 y final 0.034100681330240315003 8.606548654529580844 z final 0.022445512439500457658 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047206208585910403031 14.941521659900184105 y final 0.034100681330240315003 8.606548654529580844 z final 0.022445512439500457658 5.6039636174265599067 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047206208585910403031 14.941521659900184105 y final 0.034100681330240315003 8.606548654529580844 z final 0.022445512439500457658 5.6039636174265599067 xy final -1.1178598988681666107e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047206208585910403031 14.941521659900184105 y final 0.034100681330240315003 8.606548654529580844 z final 0.022445512439500457658 5.6039636174265599067 xy final -1.1178598988681666107e-08 xz final 0.006399659734650375506 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047206208585910403031 14.941521659900184105 y final 0.034100681330240315003 8.606548654529580844 z final 0.022445512439500457658 5.6039636174265599067 xy final -1.1178598988681666107e-08 xz final 0.006399659734650375506 yz final 2.9439940519224185463e-09 remap Changing box ... triclinic box = (0.047206209 0.034092124 0.02243988) to (14.941522 8.6043889 5.6025574) with tilt (-1.1175794e-08 0.0063980538 2.9432553e-09) triclinic box = (0.047206209 0.034100681 0.02243988) to (14.941522 8.6065487 5.6025574) with tilt (-1.1175794e-08 0.0063980538 2.9432553e-09) triclinic box = (0.047206209 0.034100681 0.022445512) to (14.941522 8.6065487 5.6039636) with tilt (-1.1175794e-08 0.0063980538 2.9432553e-09) triclinic box = (0.047206209 0.034100681 0.022445512) to (14.941522 8.6065487 5.6039636) with tilt (-1.1178599e-08 0.0063980538 2.9432553e-09) triclinic box = (0.047206209 0.034100681 0.022445512) to (14.941522 8.6065487 5.6039636) with tilt (-1.1178599e-08 0.0063996597 2.9432553e-09) triclinic box = (0.047206209 0.034100681 0.022445512) to (14.941522 8.6065487 5.6039636) with tilt (-1.1178599e-08 0.0063996597 2.9439941e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280839 estimated absolute RMS force accuracy = 1.6529335e-05 estimated relative force accuracy = 1.1478988e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.030264732 -13.51621 14070.225 16112.609 15261.957 0.0015298382 -643.82299 -0.0023705296 -13.51621 14070.225 16112.609 15261.957 0.0015298382 -643.82299 -0.0023705296 Loop time of 9.01e-07 on 1 procs for 0 steps with 72 atoms 222.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.01e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161436 ave 161436 max 161436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161436 Ave neighs/atom = 2242.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 15148.263462287142829 variable argminscale string $(v_currscale) variable argminscale string 0.99624999999999996891 variable argminstep string $(v_stepnum) variable argminstep string -15 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047218054560461450442 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047218054560461450442 14.945271100718228396 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047218054560461450442 14.945271100718228396 y final 0.034109238590298095184 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047218054560461450442 14.945271100718228396 y final 0.034109238590298095184 8.6087083907038675079 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047218054560461450442 14.945271100718228396 y final 0.034109238590298095184 8.6087083907038675079 z final 0.022451144939485277036 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047218054560461450442 14.945271100718228396 y final 0.034109238590298095184 8.6087083907038675079 z final 0.022451144939485277036 5.6053698818224013678 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047218054560461450442 14.945271100718228396 y final 0.034109238590298095184 8.6087083907038675079 z final 0.022451144939485277036 5.6053698818224013678 xy final -1.1181404157813081491e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047218054560461450442 14.945271100718228396 y final 0.034109238590298095184 8.6087083907038675079 z final 0.022451144939485277036 5.6053698818224013678 xy final -1.1181404157813081491e-08 xz final 0.0064012656718485314022 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047218054560461450442 14.945271100718228396 y final 0.034109238590298095184 8.6087083907038675079 z final 0.022451144939485277036 5.6053698818224013678 xy final -1.1181404157813081491e-08 xz final 0.0064012656718485314022 yz final 2.9447328208187609207e-09 remap Changing box ... triclinic box = (0.047218055 0.034100681 0.022445512) to (14.945271 8.6065487 5.6039636) with tilt (-1.1178599e-08 0.0063996597 2.9439941e-09) triclinic box = (0.047218055 0.034109239 0.022445512) to (14.945271 8.6087084 5.6039636) with tilt (-1.1178599e-08 0.0063996597 2.9439941e-09) triclinic box = (0.047218055 0.034109239 0.022451145) to (14.945271 8.6087084 5.6053699) with tilt (-1.1178599e-08 0.0063996597 2.9439941e-09) triclinic box = (0.047218055 0.034109239 0.022451145) to (14.945271 8.6087084 5.6053699) with tilt (-1.1181404e-08 0.0063996597 2.9439941e-09) triclinic box = (0.047218055 0.034109239 0.022451145) to (14.945271 8.6087084 5.6053699) with tilt (-1.1181404e-08 0.0064012657 2.9439941e-09) triclinic box = (0.047218055 0.034109239 0.022451145) to (14.945271 8.6087084 5.6053699) with tilt (-1.1181404e-08 0.0064012657 2.9447328e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280581 estimated absolute RMS force accuracy = 1.6527985e-05 estimated relative force accuracy = 1.147805e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.028199563 -13.516279 13092.693 15082.902 14176.339 -0.0047637637 -643.80734 0.0046696486 -13.516279 13092.693 15082.902 14176.339 -0.0047637637 -643.80734 0.0046696486 Loop time of 7.81e-07 on 1 procs for 0 steps with 72 atoms 256.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.81e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161316 ave 161316 max 161316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161316 Ave neighs/atom = 2240.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 14117.311487111002862 variable argminscale string $(v_currscale) variable argminscale string 0.9965000000000000524 variable argminstep string $(v_stepnum) variable argminstep string -14 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047229900535012497853 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047229900535012497853 14.949020541536270912 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047229900535012497853 14.949020541536270912 y final 0.034117795850355875364 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047229900535012497853 14.949020541536270912 y final 0.034117795850355875364 8.6108681268781523954 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047229900535012497853 14.949020541536270912 y final 0.034117795850355875364 8.6108681268781523954 z final 0.022456777439470096414 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047229900535012497853 14.949020541536270912 y final 0.034117795850355875364 8.6108681268781523954 z final 0.022456777439470096414 5.6067761462182419407 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047229900535012497853 14.949020541536270912 y final 0.034117795850355875364 8.6108681268781523954 z final 0.022456777439470096414 5.6067761462182419407 xy final -1.1184209326944493566e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047229900535012497853 14.949020541536270912 y final 0.034117795850355875364 8.6108681268781523954 z final 0.022456777439470096414 5.6067761462182419407 xy final -1.1184209326944493566e-08 xz final 0.0064028716090466864311 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047229900535012497853 14.949020541536270912 y final 0.034117795850355875364 8.6108681268781523954 z final 0.022456777439470096414 5.6067761462182419407 xy final -1.1184209326944493566e-08 xz final 0.0064028716090466864311 yz final 2.9454715897151028815e-09 remap Changing box ... triclinic box = (0.047229901 0.034109239 0.022451145) to (14.949021 8.6087084 5.6053699) with tilt (-1.1181404e-08 0.0064012657 2.9447328e-09) triclinic box = (0.047229901 0.034117796 0.022451145) to (14.949021 8.6108681 5.6053699) with tilt (-1.1181404e-08 0.0064012657 2.9447328e-09) triclinic box = (0.047229901 0.034117796 0.022456777) to (14.949021 8.6108681 5.6067761) with tilt (-1.1181404e-08 0.0064012657 2.9447328e-09) triclinic box = (0.047229901 0.034117796 0.022456777) to (14.949021 8.6108681 5.6067761) with tilt (-1.1184209e-08 0.0064012657 2.9447328e-09) triclinic box = (0.047229901 0.034117796 0.022456777) to (14.949021 8.6108681 5.6067761) with tilt (-1.1184209e-08 0.0064028716 2.9447328e-09) triclinic box = (0.047229901 0.034117796 0.022456777) to (14.949021 8.6108681 5.6067761) with tilt (-1.1184209e-08 0.0064028716 2.9454716e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280324 estimated absolute RMS force accuracy = 1.6526638e-05 estimated relative force accuracy = 1.1477115e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.026145874 -13.516348 12119.12 14057.521 13093.706 -0.01105233 -642.63129 0.0045621513 -13.516348 12119.12 14057.521 13093.706 -0.01105233 -642.63129 0.0045621513 Loop time of 8.12e-07 on 1 procs for 0 steps with 72 atoms 123.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161188 ave 161188 max 161188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161188 Ave neighs/atom = 2238.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 13090.115786216880224 variable argminscale string $(v_currscale) variable argminscale string 0.99675000000000002487 variable argminstep string $(v_stepnum) variable argminstep string -13 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047241746509563538325 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047241746509563538325 14.952769982354313427 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047241746509563538325 14.952769982354313427 y final 0.034126353110413648606 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047241746509563538325 14.952769982354313427 y final 0.034126353110413648606 8.6130278630524390593 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047241746509563538325 14.952769982354313427 y final 0.034126353110413648606 8.6130278630524390593 z final 0.022462409939454912322 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047241746509563538325 14.952769982354313427 y final 0.034126353110413648606 8.6130278630524390593 z final 0.022462409939454912322 5.6081824106140834019 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047241746509563538325 14.952769982354313427 y final 0.034126353110413648606 8.6130278630524390593 z final 0.022462409939454912322 5.6081824106140834019 xy final -1.1187014496075907295e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047241746509563538325 14.952769982354313427 y final 0.034126353110413648606 8.6130278630524390593 z final 0.022462409939454912322 5.6081824106140834019 xy final -1.1187014496075907295e-08 xz final 0.0064044775462448423273 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047241746509563538325 14.952769982354313427 y final 0.034126353110413648606 8.6130278630524390593 z final 0.022462409939454912322 5.6081824106140834019 xy final -1.1187014496075907295e-08 xz final 0.0064044775462448423273 yz final 2.9462103586114444287e-09 remap Changing box ... triclinic box = (0.047241747 0.034117796 0.022456777) to (14.95277 8.6108681 5.6067761) with tilt (-1.1184209e-08 0.0064028716 2.9454716e-09) triclinic box = (0.047241747 0.034126353 0.022456777) to (14.95277 8.6130279 5.6067761) with tilt (-1.1184209e-08 0.0064028716 2.9454716e-09) triclinic box = (0.047241747 0.034126353 0.02246241) to (14.95277 8.6130279 5.6081824) with tilt (-1.1184209e-08 0.0064028716 2.9454716e-09) triclinic box = (0.047241747 0.034126353 0.02246241) to (14.95277 8.6130279 5.6081824) with tilt (-1.1187014e-08 0.0064028716 2.9454716e-09) triclinic box = (0.047241747 0.034126353 0.02246241) to (14.95277 8.6130279 5.6081824) with tilt (-1.1187014e-08 0.0064044775 2.9454716e-09) triclinic box = (0.047241747 0.034126353 0.02246241) to (14.95277 8.6130279 5.6081824) with tilt (-1.1187014e-08 0.0064044775 2.9462104e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280067 estimated absolute RMS force accuracy = 1.6525295e-05 estimated relative force accuracy = 1.1476182e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.024101758 -13.5164 11149.59 13035.672 12016.399 0.0029692307 -642.94931 -0.0068185855 -13.5164 11149.59 13035.672 12016.399 0.0029692307 -642.94931 -0.0068185855 Loop time of 8.51e-07 on 1 procs for 0 steps with 72 atoms 235.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.51e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161148 ave 161148 max 161148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161148 Ave neighs/atom = 2238.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 12067.220394389876674 variable argminscale string $(v_currscale) variable argminscale string 0.99699999999999999734 variable argminstep string $(v_stepnum) variable argminstep string -12 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047253592484114578798 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047253592484114578798 14.956519423172355943 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047253592484114578798 14.956519423172355943 y final 0.034134910370471421848 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047253592484114578798 14.956519423172355943 y final 0.034134910370471421848 8.6151875992267239468 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047253592484114578798 14.956519423172355943 y final 0.034134910370471421848 8.6151875992267239468 z final 0.0224680424394397317 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047253592484114578798 14.956519423172355943 y final 0.034134910370471421848 8.6151875992267239468 z final 0.0224680424394397317 5.6095886750099239748 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047253592484114578798 14.956519423172355943 y final 0.034134910370471421848 8.6151875992267239468 z final 0.0224680424394397317 5.6095886750099239748 xy final -1.118981966520731937e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047253592484114578798 14.956519423172355943 y final 0.034134910370471421848 8.6151875992267239468 z final 0.0224680424394397317 5.6095886750099239748 xy final -1.118981966520731937e-08 xz final 0.0064060834834429982235 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047253592484114578798 14.956519423172355943 y final 0.034134910370471421848 8.6151875992267239468 z final 0.0224680424394397317 5.6095886750099239748 xy final -1.118981966520731937e-08 xz final 0.0064060834834429982235 yz final 2.9469491275077863895e-09 remap Changing box ... triclinic box = (0.047253592 0.034126353 0.02246241) to (14.956519 8.6130279 5.6081824) with tilt (-1.1187014e-08 0.0064044775 2.9462104e-09) triclinic box = (0.047253592 0.03413491 0.02246241) to (14.956519 8.6151876 5.6081824) with tilt (-1.1187014e-08 0.0064044775 2.9462104e-09) triclinic box = (0.047253592 0.03413491 0.022468042) to (14.956519 8.6151876 5.6095887) with tilt (-1.1187014e-08 0.0064044775 2.9462104e-09) triclinic box = (0.047253592 0.03413491 0.022468042) to (14.956519 8.6151876 5.6095887) with tilt (-1.118982e-08 0.0064044775 2.9462104e-09) triclinic box = (0.047253592 0.03413491 0.022468042) to (14.956519 8.6151876 5.6095887) with tilt (-1.118982e-08 0.0064060835 2.9462104e-09) triclinic box = (0.047253592 0.03413491 0.022468042) to (14.956519 8.6151876 5.6095887) with tilt (-1.118982e-08 0.0064060835 2.9469491e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1827981 estimated absolute RMS force accuracy = 1.6523955e-05 estimated relative force accuracy = 1.1475252e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.022057621 -13.516454 10182.283 12015.421 10940.524 -0.00035395861 -643.31001 9.0264938e-05 -13.516454 10182.283 12015.421 10940.524 -0.00035395861 -643.31001 9.0264938e-05 Loop time of 7.51e-07 on 1 procs for 0 steps with 72 atoms 266.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161108 ave 161108 max 161108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161108 Ave neighs/atom = 2237.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 11046.076241906341238 variable argminscale string $(v_currscale) variable argminscale string 0.9972499999999999698 variable argminstep string $(v_stepnum) variable argminstep string -11 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047265438458665626209 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047265438458665626209 14.960268863990398458 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047265438458665626209 14.960268863990398458 y final 0.034143467630529202028 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047265438458665626209 14.960268863990398458 y final 0.034143467630529202028 8.6173473354010106107 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047265438458665626209 14.960268863990398458 y final 0.034143467630529202028 8.6173473354010106107 z final 0.022473674939424551078 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047265438458665626209 14.960268863990398458 y final 0.034143467630529202028 8.6173473354010106107 z final 0.022473674939424551078 5.6109949394057654359 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047265438458665626209 14.960268863990398458 y final 0.034143467630529202028 8.6173473354010106107 z final 0.022473674939424551078 5.6109949394057654359 xy final -1.1192624834338733099e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047265438458665626209 14.960268863990398458 y final 0.034143467630529202028 8.6173473354010106107 z final 0.022473674939424551078 5.6109949394057654359 xy final -1.1192624834338733099e-08 xz final 0.0064076894206411541197 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047265438458665626209 14.960268863990398458 y final 0.034143467630529202028 8.6173473354010106107 z final 0.022473674939424551078 5.6109949394057654359 xy final -1.1192624834338733099e-08 xz final 0.0064076894206411541197 yz final 2.9476878964041283504e-09 remap Changing box ... triclinic box = (0.047265438 0.03413491 0.022468042) to (14.960269 8.6151876 5.6095887) with tilt (-1.118982e-08 0.0064060835 2.9469491e-09) triclinic box = (0.047265438 0.034143468 0.022468042) to (14.960269 8.6173473 5.6095887) with tilt (-1.118982e-08 0.0064060835 2.9469491e-09) triclinic box = (0.047265438 0.034143468 0.022473675) to (14.960269 8.6173473 5.6109949) with tilt (-1.118982e-08 0.0064060835 2.9469491e-09) triclinic box = (0.047265438 0.034143468 0.022473675) to (14.960269 8.6173473 5.6109949) with tilt (-1.1192625e-08 0.0064060835 2.9469491e-09) triclinic box = (0.047265438 0.034143468 0.022473675) to (14.960269 8.6173473 5.6109949) with tilt (-1.1192625e-08 0.0064076894 2.9469491e-09) triclinic box = (0.047265438 0.034143468 0.022473675) to (14.960269 8.6173473 5.6109949) with tilt (-1.1192625e-08 0.0064076894 2.9476879e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18279552 estimated absolute RMS force accuracy = 1.6522619e-05 estimated relative force accuracy = 1.1474324e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.020014023 -13.516508 9217.7062 11001.122 9868.2279 -0.0018007869 -642.965 -0.0048039291 -13.516508 9217.7062 11001.122 9868.2279 -0.0018007869 -642.965 -0.0048039291 Loop time of 8.11e-07 on 1 procs for 0 steps with 72 atoms 246.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160960 ave 160960 max 160960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160960 Ave neighs/atom = 2235.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 10029.018629009271535 variable argminscale string $(v_currscale) variable argminscale string 0.99750000000000005329 variable argminstep string $(v_stepnum) variable argminstep string -10 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04727728443321667362 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04727728443321667362 14.964018304808440973 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04727728443321667362 14.964018304808440973 y final 0.034152024890586982209 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04727728443321667362 14.964018304808440973 y final 0.034152024890586982209 8.6195070715752972745 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04727728443321667362 14.964018304808440973 y final 0.034152024890586982209 8.6195070715752972745 z final 0.022479307439409366987 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04727728443321667362 14.964018304808440973 y final 0.034152024890586982209 8.6195070715752972745 z final 0.022479307439409366987 5.6124012038016060089 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04727728443321667362 14.964018304808440973 y final 0.034152024890586982209 8.6195070715752972745 z final 0.022479307439409366987 5.6124012038016060089 xy final -1.1195430003470146828e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04727728443321667362 14.964018304808440973 y final 0.034152024890586982209 8.6195070715752972745 z final 0.022479307439409366987 5.6124012038016060089 xy final -1.1195430003470146828e-08 xz final 0.0064092953578393091485 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04727728443321667362 14.964018304808440973 y final 0.034152024890586982209 8.6195070715752972745 z final 0.022479307439409366987 5.6124012038016060089 xy final -1.1195430003470146828e-08 xz final 0.0064092953578393091485 yz final 2.9484266653004703112e-09 remap Changing box ... triclinic box = (0.047277284 0.034143468 0.022473675) to (14.964018 8.6173473 5.6109949) with tilt (-1.1192625e-08 0.0064076894 2.9476879e-09) triclinic box = (0.047277284 0.034152025 0.022473675) to (14.964018 8.6195071 5.6109949) with tilt (-1.1192625e-08 0.0064076894 2.9476879e-09) triclinic box = (0.047277284 0.034152025 0.022479307) to (14.964018 8.6195071 5.6124012) with tilt (-1.1192625e-08 0.0064076894 2.9476879e-09) triclinic box = (0.047277284 0.034152025 0.022479307) to (14.964018 8.6195071 5.6124012) with tilt (-1.119543e-08 0.0064076894 2.9476879e-09) triclinic box = (0.047277284 0.034152025 0.022479307) to (14.964018 8.6195071 5.6124012) with tilt (-1.119543e-08 0.0064092954 2.9476879e-09) triclinic box = (0.047277284 0.034152025 0.022479307) to (14.964018 8.6195071 5.6124012) with tilt (-1.119543e-08 0.0064092954 2.9484267e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18279295 estimated absolute RMS force accuracy = 1.6521286e-05 estimated relative force accuracy = 1.1473398e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.017983105 -13.51655 8257.5062 9988.1988 8798.7583 0.0059416808 -642.87453 0.0061864265 -13.51655 8257.5062 9988.1988 8798.7583 0.0059416808 -642.87453 0.0061864265 Loop time of 7.72e-07 on 1 procs for 0 steps with 72 atoms 259.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160860 ave 160860 max 160860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160860 Ave neighs/atom = 2234.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 9014.8211022332616267 variable argminscale string $(v_currscale) variable argminscale string 0.99775000000000002576 variable argminstep string $(v_stepnum) variable argminstep string -9 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047289130407767714093 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047289130407767714093 14.967767745626483489 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047289130407767714093 14.967767745626483489 y final 0.03416058215064475545 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047289130407767714093 14.967767745626483489 y final 0.03416058215064475545 8.621666807749582162 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047289130407767714093 14.967767745626483489 y final 0.03416058215064475545 8.621666807749582162 z final 0.022484939939394186365 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047289130407767714093 14.967767745626483489 y final 0.03416058215064475545 8.621666807749582162 z final 0.022484939939394186365 5.61380746819744747 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047289130407767714093 14.967767745626483489 y final 0.03416058215064475545 8.621666807749582162 z final 0.022484939939394186365 5.61380746819744747 xy final -1.1198235172601558903e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047289130407767714093 14.967767745626483489 y final 0.03416058215064475545 8.621666807749582162 z final 0.022484939939394186365 5.61380746819744747 xy final -1.1198235172601558903e-08 xz final 0.0064109012950374650447 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047289130407767714093 14.967767745626483489 y final 0.03416058215064475545 8.621666807749582162 z final 0.022484939939394186365 5.61380746819744747 xy final -1.1198235172601558903e-08 xz final 0.0064109012950374650447 yz final 2.9491654341968118584e-09 remap Changing box ... triclinic box = (0.04728913 0.034152025 0.022479307) to (14.967768 8.6195071 5.6124012) with tilt (-1.119543e-08 0.0064092954 2.9484267e-09) triclinic box = (0.04728913 0.034160582 0.022479307) to (14.967768 8.6216668 5.6124012) with tilt (-1.119543e-08 0.0064092954 2.9484267e-09) triclinic box = (0.04728913 0.034160582 0.02248494) to (14.967768 8.6216668 5.6138075) with tilt (-1.119543e-08 0.0064092954 2.9484267e-09) triclinic box = (0.04728913 0.034160582 0.02248494) to (14.967768 8.6216668 5.6138075) with tilt (-1.1198235e-08 0.0064092954 2.9484267e-09) triclinic box = (0.04728913 0.034160582 0.02248494) to (14.967768 8.6216668 5.6138075) with tilt (-1.1198235e-08 0.0064109013 2.9484267e-09) triclinic box = (0.04728913 0.034160582 0.02248494) to (14.967768 8.6216668 5.6138075) with tilt (-1.1198235e-08 0.0064109013 2.9491654e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18279038 estimated absolute RMS force accuracy = 1.6519956e-05 estimated relative force accuracy = 1.1472475e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.015957181 -13.516584 7299.5859 8977.9382 7733.8984 -0.0078164153 -642.84455 -0.0045167194 -13.516584 7299.5859 8977.9382 7733.8984 -0.0078164153 -642.84455 -0.0045167194 Loop time of 9.11e-07 on 1 procs for 0 steps with 72 atoms 219.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.11e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160812 ave 160812 max 160812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160812 Ave neighs/atom = 2233.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 8003.8074901890322508 variable argminscale string $(v_currscale) variable argminscale string 0.99799999999999999822 variable argminstep string $(v_stepnum) variable argminstep string -8 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047300976382318754565 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047300976382318754565 14.971517186444526004 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047300976382318754565 14.971517186444526004 y final 0.034169139410702528692 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047300976382318754565 14.971517186444526004 y final 0.034169139410702528692 8.6238265439238688259 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047300976382318754565 14.971517186444526004 y final 0.034169139410702528692 8.6238265439238688259 z final 0.022490572439379002273 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047300976382318754565 14.971517186444526004 y final 0.034169139410702528692 8.6238265439238688259 z final 0.022490572439379002273 5.6152137325932880429 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047300976382318754565 14.971517186444526004 y final 0.034169139410702528692 8.6238265439238688259 z final 0.022490572439379002273 5.6152137325932880429 xy final -1.1201040341732972632e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047300976382318754565 14.971517186444526004 y final 0.034169139410702528692 8.6238265439238688259 z final 0.022490572439379002273 5.6152137325932880429 xy final -1.1201040341732972632e-08 xz final 0.0064125072322356209409 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047300976382318754565 14.971517186444526004 y final 0.034169139410702528692 8.6238265439238688259 z final 0.022490572439379002273 5.6152137325932880429 xy final -1.1201040341732972632e-08 xz final 0.0064125072322356209409 yz final 2.9499042030931538192e-09 remap Changing box ... triclinic box = (0.047300976 0.034160582 0.02248494) to (14.971517 8.6216668 5.6138075) with tilt (-1.1198235e-08 0.0064109013 2.9491654e-09) triclinic box = (0.047300976 0.034169139 0.02248494) to (14.971517 8.6238265 5.6138075) with tilt (-1.1198235e-08 0.0064109013 2.9491654e-09) triclinic box = (0.047300976 0.034169139 0.022490572) to (14.971517 8.6238265 5.6152137) with tilt (-1.1198235e-08 0.0064109013 2.9491654e-09) triclinic box = (0.047300976 0.034169139 0.022490572) to (14.971517 8.6238265 5.6152137) with tilt (-1.120104e-08 0.0064109013 2.9491654e-09) triclinic box = (0.047300976 0.034169139 0.022490572) to (14.971517 8.6238265 5.6152137) with tilt (-1.120104e-08 0.0064125072 2.9491654e-09) triclinic box = (0.047300976 0.034169139 0.022490572) to (14.971517 8.6238265 5.6152137) with tilt (-1.120104e-08 0.0064125072 2.9499042e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278781 estimated absolute RMS force accuracy = 1.651863e-05 estimated relative force accuracy = 1.1471554e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.013934966 -13.516626 6342.9652 7971.1287 6670.0359 -0.011635239 -642.77122 0.0047597318 -13.516626 6342.9652 7971.1287 6670.0359 -0.011635239 -642.77122 0.0047597318 Loop time of 6.41e-07 on 1 procs for 0 steps with 72 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160712 ave 160712 max 160712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160712 Ave neighs/atom = 2232.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 6994.7099465551827961 variable argminscale string $(v_currscale) variable argminscale string 0.99824999999999997069 variable argminstep string $(v_stepnum) variable argminstep string -7 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047312822356869801976 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047312822356869801976 14.975266627262570296 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047312822356869801976 14.975266627262570296 y final 0.034177696670760308872 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047312822356869801976 14.975266627262570296 y final 0.034177696670760308872 8.6259862800981554898 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047312822356869801976 14.975266627262570296 y final 0.034177696670760308872 8.6259862800981554898 z final 0.022496204939363821651 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047312822356869801976 14.975266627262570296 y final 0.034177696670760308872 8.6259862800981554898 z final 0.022496204939363821651 5.6166199969891295041 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047312822356869801976 14.975266627262570296 y final 0.034177696670760308872 8.6259862800981554898 z final 0.022496204939363821651 5.6166199969891295041 xy final -1.1203845510864386362e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047312822356869801976 14.975266627262570296 y final 0.034177696670760308872 8.6259862800981554898 z final 0.022496204939363821651 5.6166199969891295041 xy final -1.1203845510864386362e-08 xz final 0.0064141131694337768371 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047312822356869801976 14.975266627262570296 y final 0.034177696670760308872 8.6259862800981554898 z final 0.022496204939363821651 5.6166199969891295041 xy final -1.1203845510864386362e-08 xz final 0.0064141131694337768371 yz final 2.95064297198949578e-09 remap Changing box ... triclinic box = (0.047312822 0.034169139 0.022490572) to (14.975267 8.6238265 5.6152137) with tilt (-1.120104e-08 0.0064125072 2.9499042e-09) triclinic box = (0.047312822 0.034177697 0.022490572) to (14.975267 8.6259863 5.6152137) with tilt (-1.120104e-08 0.0064125072 2.9499042e-09) triclinic box = (0.047312822 0.034177697 0.022496205) to (14.975267 8.6259863 5.61662) with tilt (-1.120104e-08 0.0064125072 2.9499042e-09) triclinic box = (0.047312822 0.034177697 0.022496205) to (14.975267 8.6259863 5.61662) with tilt (-1.1203846e-08 0.0064125072 2.9499042e-09) triclinic box = (0.047312822 0.034177697 0.022496205) to (14.975267 8.6259863 5.61662) with tilt (-1.1203846e-08 0.0064141132 2.9499042e-09) triclinic box = (0.047312822 0.034177697 0.022496205) to (14.975267 8.6259863 5.61662) with tilt (-1.1203846e-08 0.0064141132 2.950643e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278525 estimated absolute RMS force accuracy = 1.6517308e-05 estimated relative force accuracy = 1.1470636e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.011911307 -13.516654 5390.9453 6966.6984 5611.6838 0.0069898503 -642.61142 0.0044134017 -13.516654 5390.9453 6966.6984 5611.6838 0.0069898503 -642.61142 0.0044134017 Loop time of 6.71e-07 on 1 procs for 0 steps with 72 atoms 298.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160600 ave 160600 max 160600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160600 Ave neighs/atom = 2230.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5989.7758471268634821 variable argminscale string $(v_currscale) variable argminscale string 0.99850000000000005418 variable argminstep string $(v_stepnum) variable argminstep string -6 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047324668331420849388 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047324668331420849388 14.979016068080612811 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047324668331420849388 14.979016068080612811 y final 0.034186253930818089053 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047324668331420849388 14.979016068080612811 y final 0.034186253930818089053 8.6281460162724403773 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047324668331420849388 14.979016068080612811 y final 0.034186253930818089053 8.6281460162724403773 z final 0.022501837439348641029 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047324668331420849388 14.979016068080612811 y final 0.034186253930818089053 8.6281460162724403773 z final 0.022501837439348641029 5.6180262613849709652 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047324668331420849388 14.979016068080612811 y final 0.034186253930818089053 8.6281460162724403773 z final 0.022501837439348641029 5.6180262613849709652 xy final -1.1206650679995800091e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047324668331420849388 14.979016068080612811 y final 0.034186253930818089053 8.6281460162724403773 z final 0.022501837439348641029 5.6180262613849709652 xy final -1.1206650679995800091e-08 xz final 0.0064157191066319318659 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047324668331420849388 14.979016068080612811 y final 0.034186253930818089053 8.6281460162724403773 z final 0.022501837439348641029 5.6180262613849709652 xy final -1.1206650679995800091e-08 xz final 0.0064157191066319318659 yz final 2.9513817408858377408e-09 remap Changing box ... triclinic box = (0.047324668 0.034177697 0.022496205) to (14.979016 8.6259863 5.61662) with tilt (-1.1203846e-08 0.0064141132 2.950643e-09) triclinic box = (0.047324668 0.034186254 0.022496205) to (14.979016 8.628146 5.61662) with tilt (-1.1203846e-08 0.0064141132 2.950643e-09) triclinic box = (0.047324668 0.034186254 0.022501837) to (14.979016 8.628146 5.6180263) with tilt (-1.1203846e-08 0.0064141132 2.950643e-09) triclinic box = (0.047324668 0.034186254 0.022501837) to (14.979016 8.628146 5.6180263) with tilt (-1.1206651e-08 0.0064141132 2.950643e-09) triclinic box = (0.047324668 0.034186254 0.022501837) to (14.979016 8.628146 5.6180263) with tilt (-1.1206651e-08 0.0064157191 2.950643e-09) triclinic box = (0.047324668 0.034186254 0.022501837) to (14.979016 8.628146 5.6180263) with tilt (-1.1206651e-08 0.0064157191 2.9513817e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278268 estimated absolute RMS force accuracy = 1.6515989e-05 estimated relative force accuracy = 1.146972e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.0098994747 -13.516677 4440.8836 5965.7739 4555.4841 -1.0750998e-05 -642.51057 0.0058657637 -13.516677 4440.8836 5965.7739 4555.4841 -1.0750998e-05 -642.51057 0.0058657637 Loop time of 9.72e-07 on 1 procs for 0 steps with 72 atoms 205.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.72e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160512 ave 160512 max 160512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160512 Ave neighs/atom = 2229.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4987.3805709365578878 variable argminscale string $(v_currscale) variable argminscale string 0.99875000000000002665 variable argminstep string $(v_stepnum) variable argminstep string -5 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04733651430597188986 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04733651430597188986 14.982765508898655327 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04733651430597188986 14.982765508898655327 y final 0.034194811190875862295 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04733651430597188986 14.982765508898655327 y final 0.034194811190875862295 8.6303057524467270412 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04733651430597188986 14.982765508898655327 y final 0.034194811190875862295 8.6303057524467270412 z final 0.022507469939333456938 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04733651430597188986 14.982765508898655327 y final 0.034194811190875862295 8.6303057524467270412 z final 0.022507469939333456938 5.6194325257808115381 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04733651430597188986 14.982765508898655327 y final 0.034194811190875862295 8.6303057524467270412 z final 0.022507469939333456938 5.6194325257808115381 xy final -1.1209455849127212166e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04733651430597188986 14.982765508898655327 y final 0.034194811190875862295 8.6303057524467270412 z final 0.022507469939333456938 5.6194325257808115381 xy final -1.1209455849127212166e-08 xz final 0.0064173250438300877621 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04733651430597188986 14.982765508898655327 y final 0.034194811190875862295 8.6303057524467270412 z final 0.022507469939333456938 5.6194325257808115381 xy final -1.1209455849127212166e-08 xz final 0.0064173250438300877621 yz final 2.9521205097821797017e-09 remap Changing box ... triclinic box = (0.047336514 0.034186254 0.022501837) to (14.982766 8.628146 5.6180263) with tilt (-1.1206651e-08 0.0064157191 2.9513817e-09) triclinic box = (0.047336514 0.034194811 0.022501837) to (14.982766 8.6303058 5.6180263) with tilt (-1.1206651e-08 0.0064157191 2.9513817e-09) triclinic box = (0.047336514 0.034194811 0.02250747) to (14.982766 8.6303058 5.6194325) with tilt (-1.1206651e-08 0.0064157191 2.9513817e-09) triclinic box = (0.047336514 0.034194811 0.02250747) to (14.982766 8.6303058 5.6194325) with tilt (-1.1209456e-08 0.0064157191 2.9513817e-09) triclinic box = (0.047336514 0.034194811 0.02250747) to (14.982766 8.6303058 5.6194325) with tilt (-1.1209456e-08 0.006417325 2.9513817e-09) triclinic box = (0.047336514 0.034194811 0.02250747) to (14.982766 8.6303058 5.6194325) with tilt (-1.1209456e-08 0.006417325 2.9521205e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278011 estimated absolute RMS force accuracy = 1.6514674e-05 estimated relative force accuracy = 1.1468807e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.0078920744 -13.516702 3493.9155 4967.6695 3503.1275 0.0046085936 -642.07367 -0.0039678366 -13.516702 3493.9155 4967.6695 3503.1275 0.0046085936 -642.07367 -0.0039678366 Loop time of 8.42e-07 on 1 procs for 0 steps with 72 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160416 ave 160416 max 160416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160416 Ave neighs/atom = 2228 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 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 3988.2375145080109178 variable argminscale string $(v_currscale) variable argminscale string 0.99899999999999999911 variable argminstep string $(v_stepnum) variable argminstep string -4 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047348360280522930332 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047348360280522930332 14.986514949716696066 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047348360280522930332 14.986514949716696066 y final 0.034203368450933635536 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047348360280522930332 14.986514949716696066 y final 0.034203368450933635536 8.6324654886210119287 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047348360280522930332 14.986514949716696066 y final 0.034203368450933635536 8.6324654886210119287 z final 0.022513102439318276315 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047348360280522930332 14.986514949716696066 y final 0.034203368450933635536 8.6324654886210119287 z final 0.022513102439318276315 5.6208387901766521111 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047348360280522930332 14.986514949716696066 y final 0.034203368450933635536 8.6324654886210119287 z final 0.022513102439318276315 5.6208387901766521111 xy final -1.1212261018258625895e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047348360280522930332 14.986514949716696066 y final 0.034203368450933635536 8.6324654886210119287 z final 0.022513102439318276315 5.6208387901766521111 xy final -1.1212261018258625895e-08 xz final 0.0064189309810282436583 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047348360280522930332 14.986514949716696066 y final 0.034203368450933635536 8.6324654886210119287 z final 0.022513102439318276315 5.6208387901766521111 xy final -1.1212261018258625895e-08 xz final 0.0064189309810282436583 yz final 2.9528592786785212489e-09 remap Changing box ... triclinic box = (0.04734836 0.034194811 0.02250747) to (14.986515 8.6303058 5.6194325) with tilt (-1.1209456e-08 0.006417325 2.9521205e-09) triclinic box = (0.04734836 0.034203368 0.02250747) to (14.986515 8.6324655 5.6194325) with tilt (-1.1209456e-08 0.006417325 2.9521205e-09) triclinic box = (0.04734836 0.034203368 0.022513102) to (14.986515 8.6324655 5.6208388) with tilt (-1.1209456e-08 0.006417325 2.9521205e-09) triclinic box = (0.04734836 0.034203368 0.022513102) to (14.986515 8.6324655 5.6208388) with tilt (-1.1212261e-08 0.006417325 2.9521205e-09) triclinic box = (0.04734836 0.034203368 0.022513102) to (14.986515 8.6324655 5.6208388) with tilt (-1.1212261e-08 0.006418931 2.9521205e-09) triclinic box = (0.04734836 0.034203368 0.022513102) to (14.986515 8.6324655 5.6208388) with tilt (-1.1212261e-08 0.006418931 2.9528593e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18277754 estimated absolute RMS force accuracy = 1.6513363e-05 estimated relative force accuracy = 1.1467896e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.0058864941 -13.516718 2550.8921 3973.4293 2453.6938 0.0025832562 -641.85654 0.0011645412 -13.516718 2550.8921 3973.4293 2453.6938 0.0025832562 -641.85654 0.0011645412 Loop time of 7.72e-07 on 1 procs for 0 steps with 72 atoms 129.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160312 ave 160312 max 160312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160312 Ave neighs/atom = 2226.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2992.671742075059683 variable argminscale string $(v_currscale) variable argminscale string 0.99924999999999997158 variable argminstep string $(v_stepnum) variable argminstep string -3 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047360206255073977744 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047360206255073977744 14.990264390534740357 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047360206255073977744 14.990264390534740357 y final 0.034211925710991415717 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047360206255073977744 14.990264390534740357 y final 0.034211925710991415717 8.6346252247952985925 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047360206255073977744 14.990264390534740357 y final 0.034211925710991415717 8.6346252247952985925 z final 0.022518734939303095693 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047360206255073977744 14.990264390534740357 y final 0.034211925710991415717 8.6346252247952985925 z final 0.022518734939303095693 5.6222450545724935722 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047360206255073977744 14.990264390534740357 y final 0.034211925710991415717 8.6346252247952985925 z final 0.022518734939303095693 5.6222450545724935722 xy final -1.1215066187390039624e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047360206255073977744 14.990264390534740357 y final 0.034211925710991415717 8.6346252247952985925 z final 0.022518734939303095693 5.6222450545724935722 xy final -1.1215066187390039624e-08 xz final 0.0064205369182263995545 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047360206255073977744 14.990264390534740357 y final 0.034211925710991415717 8.6346252247952985925 z final 0.022518734939303095693 5.6222450545724935722 xy final -1.1215066187390039624e-08 xz final 0.0064205369182263995545 yz final 2.9535980475748636233e-09 remap Changing box ... triclinic box = (0.047360206 0.034203368 0.022513102) to (14.990264 8.6324655 5.6208388) with tilt (-1.1212261e-08 0.006418931 2.9528593e-09) triclinic box = (0.047360206 0.034211926 0.022513102) to (14.990264 8.6346252 5.6208388) with tilt (-1.1212261e-08 0.006418931 2.9528593e-09) triclinic box = (0.047360206 0.034211926 0.022518735) to (14.990264 8.6346252 5.6222451) with tilt (-1.1212261e-08 0.006418931 2.9528593e-09) triclinic box = (0.047360206 0.034211926 0.022518735) to (14.990264 8.6346252 5.6222451) with tilt (-1.1215066e-08 0.006418931 2.9528593e-09) triclinic box = (0.047360206 0.034211926 0.022518735) to (14.990264 8.6346252 5.6222451) with tilt (-1.1215066e-08 0.0064205369 2.9528593e-09) triclinic box = (0.047360206 0.034211926 0.022518735) to (14.990264 8.6346252 5.6222451) with tilt (-1.1215066e-08 0.0064205369 2.953598e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18277498 estimated absolute RMS force accuracy = 1.6512055e-05 estimated relative force accuracy = 1.1466988e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.003884255 -13.516724 1610.5166 2982.1984 1409.1773 -0.013058678 -641.76844 0.0016427219 -13.516724 1610.5166 2982.1984 1409.1773 -0.013058678 -641.76844 0.0016427219 Loop time of 6.71e-07 on 1 procs for 0 steps with 72 atoms 298.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160152 ave 160152 max 160152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160152 Ave neighs/atom = 2224.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2000.6307539914096196 variable argminscale string $(v_currscale) variable argminscale string 0.99950000000000005507 variable argminstep string $(v_stepnum) variable argminstep string -2 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047372052229625025155 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047372052229625025155 14.994013831352782873 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047372052229625025155 14.994013831352782873 y final 0.034220482971049195897 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047372052229625025155 14.994013831352782873 y final 0.034220482971049195897 8.6367849609695852564 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047372052229625025155 14.994013831352782873 y final 0.034220482971049195897 8.6367849609695852564 z final 0.022524367439287915071 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047372052229625025155 14.994013831352782873 y final 0.034220482971049195897 8.6367849609695852564 z final 0.022524367439287915071 5.6236513189683350333 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047372052229625025155 14.994013831352782873 y final 0.034220482971049195897 8.6367849609695852564 z final 0.022524367439287915071 5.6236513189683350333 xy final -1.1217871356521451699e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047372052229625025155 14.994013831352782873 y final 0.034220482971049195897 8.6367849609695852564 z final 0.022524367439287915071 5.6236513189683350333 xy final -1.1217871356521451699e-08 xz final 0.0064221428554245545833 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047372052229625025155 14.994013831352782873 y final 0.034220482971049195897 8.6367849609695852564 z final 0.022524367439287915071 5.6236513189683350333 xy final -1.1217871356521451699e-08 xz final 0.0064221428554245545833 yz final 2.9543368164712051705e-09 remap Changing box ... triclinic box = (0.047372052 0.034211926 0.022518735) to (14.994014 8.6346252 5.6222451) with tilt (-1.1215066e-08 0.0064205369 2.953598e-09) triclinic box = (0.047372052 0.034220483 0.022518735) to (14.994014 8.636785 5.6222451) with tilt (-1.1215066e-08 0.0064205369 2.953598e-09) triclinic box = (0.047372052 0.034220483 0.022524367) to (14.994014 8.636785 5.6236513) with tilt (-1.1215066e-08 0.0064205369 2.953598e-09) triclinic box = (0.047372052 0.034220483 0.022524367) to (14.994014 8.636785 5.6236513) with tilt (-1.1217871e-08 0.0064205369 2.953598e-09) triclinic box = (0.047372052 0.034220483 0.022524367) to (14.994014 8.636785 5.6236513) with tilt (-1.1217871e-08 0.0064221429 2.953598e-09) triclinic box = (0.047372052 0.034220483 0.022524367) to (14.994014 8.636785 5.6236513) with tilt (-1.1217871e-08 0.0064221429 2.9543368e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18277241 estimated absolute RMS force accuracy = 1.6510751e-05 estimated relative force accuracy = 1.1466082e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.002717133 -13.516734 671.92694 1993.4857 364.88247 0.0054871215 -640.96638 0.0039098955 -13.516734 671.92694 1993.4857 364.88247 0.0054871215 -640.96638 0.0039098955 Loop time of 7.82e-07 on 1 procs for 0 steps with 72 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160044 ave 160044 max 160044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160044 Ave neighs/atom = 2222.8333 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 1010.0983525924708601 variable argminscale string $(v_currscale) variable argminscale string 0.99975000000000002753 variable argminstep string $(v_stepnum) variable argminstep string -1 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047383898204176065627 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047383898204176065627 14.997763272170825388 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047383898204176065627 14.997763272170825388 y final 0.034229040231106969139 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047383898204176065627 14.997763272170825388 y final 0.034229040231106969139 8.6389446971438701439 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047383898204176065627 14.997763272170825388 y final 0.034229040231106969139 8.6389446971438701439 z final 0.02252999993927273098 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047383898204176065627 14.997763272170825388 y final 0.034229040231106969139 8.6389446971438701439 z final 0.02252999993927273098 5.6250575833641756063 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047383898204176065627 14.997763272170825388 y final 0.034229040231106969139 8.6389446971438701439 z final 0.02252999993927273098 5.6250575833641756063 xy final -1.1220676525652865428e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047383898204176065627 14.997763272170825388 y final 0.034229040231106969139 8.6389446971438701439 z final 0.02252999993927273098 5.6250575833641756063 xy final -1.1220676525652865428e-08 xz final 0.0064237487926227104795 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047383898204176065627 14.997763272170825388 y final 0.034229040231106969139 8.6389446971438701439 z final 0.02252999993927273098 5.6250575833641756063 xy final -1.1220676525652865428e-08 xz final 0.0064237487926227104795 yz final 2.9550755853675471313e-09 remap Changing box ... triclinic box = (0.047383898 0.034220483 0.022524367) to (14.997763 8.636785 5.6236513) with tilt (-1.1217871e-08 0.0064221429 2.9543368e-09) triclinic box = (0.047383898 0.03422904 0.022524367) to (14.997763 8.6389447 5.6236513) with tilt (-1.1217871e-08 0.0064221429 2.9543368e-09) triclinic box = (0.047383898 0.03422904 0.02253) to (14.997763 8.6389447 5.6250576) with tilt (-1.1217871e-08 0.0064221429 2.9543368e-09) triclinic box = (0.047383898 0.03422904 0.02253) to (14.997763 8.6389447 5.6250576) with tilt (-1.1220677e-08 0.0064221429 2.9543368e-09) triclinic box = (0.047383898 0.03422904 0.02253) to (14.997763 8.6389447 5.6250576) with tilt (-1.1220677e-08 0.0064237488 2.9543368e-09) triclinic box = (0.047383898 0.03422904 0.02253) to (14.997763 8.6389447 5.6250576) with tilt (-1.1220677e-08 0.0064237488 2.9550756e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276985 estimated absolute RMS force accuracy = 1.6509451e-05 estimated relative force accuracy = 1.1465179e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.0022411112 -13.516736 -262.78736 1008.586 -673.7814 2.7175991e-05 -640.81518 0.00042334007 -13.516736 -262.78736 1008.586 -673.7814 2.7175991e-05 -640.81518 0.00042334007 Loop time of 8.32e-07 on 1 procs for 0 steps with 72 atoms 240.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159896 ave 159896 max 159896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159896 Ave neighs/atom = 2220.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 24.005743478826662596 variable argminscale string $(v_currscale) variable argminscale string 1 variable argminstep string $(v_stepnum) variable argminstep string 0 next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047395744178727113038 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047395744178727113038 15.00151271298886968 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047395744178727113038 15.00151271298886968 y final 0.034237597491164749319 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047395744178727113038 15.00151271298886968 y final 0.034237597491164749319 8.6411044333181568078 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047395744178727113038 15.00151271298886968 y final 0.034237597491164749319 8.6411044333181568078 z final 0.022535632439257550358 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047395744178727113038 15.00151271298886968 y final 0.034237597491164749319 8.6411044333181568078 z final 0.022535632439257550358 5.6264638477600170674 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047395744178727113038 15.00151271298886968 y final 0.034237597491164749319 8.6411044333181568078 z final 0.022535632439257550358 5.6264638477600170674 xy final -1.1223481694784279157e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047395744178727113038 15.00151271298886968 y final 0.034237597491164749319 8.6411044333181568078 z final 0.022535632439257550358 5.6264638477600170674 xy final -1.1223481694784279157e-08 xz final 0.0064253547298208663757 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047395744178727113038 15.00151271298886968 y final 0.034237597491164749319 8.6411044333181568078 z final 0.022535632439257550358 5.6264638477600170674 xy final -1.1223481694784279157e-08 xz final 0.0064253547298208663757 yz final 2.9558143542638890922e-09 remap Changing box ... triclinic box = (0.047395744 0.03422904 0.02253) to (15.001513 8.6389447 5.6250576) with tilt (-1.1220677e-08 0.0064237488 2.9550756e-09) triclinic box = (0.047395744 0.034237597 0.02253) to (15.001513 8.6411044 5.6250576) with tilt (-1.1220677e-08 0.0064237488 2.9550756e-09) triclinic box = (0.047395744 0.034237597 0.022535632) to (15.001513 8.6411044 5.6264638) with tilt (-1.1220677e-08 0.0064237488 2.9550756e-09) triclinic box = (0.047395744 0.034237597 0.022535632) to (15.001513 8.6411044 5.6264638) with tilt (-1.1223482e-08 0.0064237488 2.9550756e-09) triclinic box = (0.047395744 0.034237597 0.022535632) to (15.001513 8.6411044 5.6264638) with tilt (-1.1223482e-08 0.0064253547 2.9550756e-09) triclinic box = (0.047395744 0.034237597 0.022535632) to (15.001513 8.6411044 5.6264638) with tilt (-1.1223482e-08 0.0064253547 2.9558144e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276728 estimated absolute RMS force accuracy = 1.6508154e-05 estimated relative force accuracy = 1.1464279e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.0020852198 -13.516735 -1194.8206 26.051939 -1710.3201 -0.013545089 -640.75149 0.007995977 -13.516735 -1194.8206 26.051939 -1710.3201 -0.013545089 -640.75149 0.007995977 Loop time of 1.282e-06 on 1 procs for 0 steps with 72 atoms 234.0% 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 | | 1.282e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159776 ave 159776 max 159776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159776 Ave neighs/atom = 2219.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047407590153278153511 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047407590153278153511 15.005262153806910419 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047407590153278153511 15.005262153806910419 y final 0.034246154751222522561 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047407590153278153511 15.005262153806910419 y final 0.034246154751222522561 8.6432641694924416953 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047407590153278153511 15.005262153806910419 y final 0.034246154751222522561 8.6432641694924416953 z final 0.022541264939242366266 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047407590153278153511 15.005262153806910419 y final 0.034246154751222522561 8.6432641694924416953 z final 0.022541264939242366266 5.6278701121558576403 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047407590153278153511 15.005262153806910419 y final 0.034246154751222522561 8.6432641694924416953 z final 0.022541264939242366266 5.6278701121558576403 xy final -1.1226286863915691232e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047407590153278153511 15.005262153806910419 y final 0.034246154751222522561 8.6432641694924416953 z final 0.022541264939242366266 5.6278701121558576403 xy final -1.1226286863915691232e-08 xz final 0.0064269606670190214046 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047407590153278153511 15.005262153806910419 y final 0.034246154751222522561 8.6432641694924416953 z final 0.022541264939242366266 5.6278701121558576403 xy final -1.1226286863915691232e-08 xz final 0.0064269606670190214046 yz final 2.9565531231602306394e-09 remap Changing box ... triclinic box = (0.04740759 0.034237597 0.022535632) to (15.005262 8.6411044 5.6264638) with tilt (-1.1223482e-08 0.0064253547 2.9558144e-09) triclinic box = (0.04740759 0.034246155 0.022535632) to (15.005262 8.6432642 5.6264638) with tilt (-1.1223482e-08 0.0064253547 2.9558144e-09) triclinic box = (0.04740759 0.034246155 0.022541265) to (15.005262 8.6432642 5.6278701) with tilt (-1.1223482e-08 0.0064253547 2.9558144e-09) triclinic box = (0.04740759 0.034246155 0.022541265) to (15.005262 8.6432642 5.6278701) with tilt (-1.1226287e-08 0.0064253547 2.9558144e-09) triclinic box = (0.04740759 0.034246155 0.022541265) to (15.005262 8.6432642 5.6278701) with tilt (-1.1226287e-08 0.0064269607 2.9558144e-09) triclinic box = (0.04740759 0.034246155 0.022541265) to (15.005262 8.6432642 5.6278701) with tilt (-1.1226287e-08 0.0064269607 2.9565531e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276472 estimated absolute RMS force accuracy = 1.6506862e-05 estimated relative force accuracy = 1.1463381e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.0040665617 -13.516723 -2123.3704 -953.45218 -2743.4032 -0.00069195257 -640.69974 -0.00038169912 -13.516723 -2123.3704 -953.45218 -2743.4032 -0.00069195257 -640.69974 -0.00038169912 Loop time of 1.032e-06 on 1 procs for 0 steps with 72 atoms 193.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.032e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159688 ave 159688 max 159688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159688 Ave neighs/atom = 2217.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047419436127829200922 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047419436127829200922 15.009011594624954711 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047419436127829200922 15.009011594624954711 y final 0.034254712011280302741 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047419436127829200922 15.009011594624954711 y final 0.034254712011280302741 8.6454239056667283592 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047419436127829200922 15.009011594624954711 y final 0.034254712011280302741 8.6454239056667283592 z final 0.022546897439227185644 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047419436127829200922 15.009011594624954711 y final 0.034254712011280302741 8.6454239056667283592 z final 0.022546897439227185644 5.6292763765516991015 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047419436127829200922 15.009011594624954711 y final 0.034254712011280302741 8.6454239056667283592 z final 0.022546897439227185644 5.6292763765516991015 xy final -1.1229092033047104961e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047419436127829200922 15.009011594624954711 y final 0.034254712011280302741 8.6454239056667283592 z final 0.022546897439227185644 5.6292763765516991015 xy final -1.1229092033047104961e-08 xz final 0.0064285666042171773008 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047419436127829200922 15.009011594624954711 y final 0.034254712011280302741 8.6454239056667283592 z final 0.022546897439227185644 5.6292763765516991015 xy final -1.1229092033047104961e-08 xz final 0.0064285666042171773008 yz final 2.9572918920565730138e-09 remap Changing box ... triclinic box = (0.047419436 0.034246155 0.022541265) to (15.009012 8.6432642 5.6278701) with tilt (-1.1226287e-08 0.0064269607 2.9565531e-09) triclinic box = (0.047419436 0.034254712 0.022541265) to (15.009012 8.6454239 5.6278701) with tilt (-1.1226287e-08 0.0064269607 2.9565531e-09) triclinic box = (0.047419436 0.034254712 0.022546897) to (15.009012 8.6454239 5.6292764) with tilt (-1.1226287e-08 0.0064269607 2.9565531e-09) triclinic box = (0.047419436 0.034254712 0.022546897) to (15.009012 8.6454239 5.6292764) with tilt (-1.1229092e-08 0.0064269607 2.9565531e-09) triclinic box = (0.047419436 0.034254712 0.022546897) to (15.009012 8.6454239 5.6292764) with tilt (-1.1229092e-08 0.0064285666 2.9565531e-09) triclinic box = (0.047419436 0.034254712 0.022546897) to (15.009012 8.6454239 5.6292764) with tilt (-1.1229092e-08 0.0064285666 2.9572919e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276216 estimated absolute RMS force accuracy = 1.6505573e-05 estimated relative force accuracy = 1.1462486e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.0060347812 -13.516718 -3050.3887 -1930.7312 -3773.5209 -0.0040476713 -640.83512 -0.0050093794 -13.516718 -3050.3887 -1930.7312 -3773.5209 -0.0040476713 -640.83512 -0.0050093794 Loop time of 6.52e-07 on 1 procs for 0 steps with 72 atoms 153.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.52e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159600 ave 159600 max 159600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159600 Ave neighs/atom = 2216.6667 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 0.047431282102380234456 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047431282102380234456 15.01276103544299545 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047431282102380234456 15.01276103544299545 y final 0.034263269271338069044 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047431282102380234456 15.01276103544299545 y final 0.034263269271338069044 8.6475836418410132467 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047431282102380234456 15.01276103544299545 y final 0.034263269271338069044 8.6475836418410132467 z final 0.022552529939212001553 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047431282102380234456 15.01276103544299545 y final 0.034263269271338069044 8.6475836418410132467 z final 0.022552529939212001553 5.6306826409475387862 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047431282102380234456 15.01276103544299545 y final 0.034263269271338069044 8.6475836418410132467 z final 0.022552529939212001553 5.6306826409475387862 xy final -1.1231897202178517036e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047431282102380234456 15.01276103544299545 y final 0.034263269271338069044 8.6475836418410132467 z final 0.022552529939212001553 5.6306826409475387862 xy final -1.1231897202178517036e-08 xz final 0.0064301725414153323296 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047431282102380234456 15.01276103544299545 y final 0.034263269271338069044 8.6475836418410132467 z final 0.022552529939212001553 5.6306826409475387862 xy final -1.1231897202178517036e-08 xz final 0.0064301725414153323296 yz final 2.9580306609529141474e-09 remap Changing box ... triclinic box = (0.047431282 0.034254712 0.022546897) to (15.012761 8.6454239 5.6292764) with tilt (-1.1229092e-08 0.0064285666 2.9572919e-09) triclinic box = (0.047431282 0.034263269 0.022546897) to (15.012761 8.6475836 5.6292764) with tilt (-1.1229092e-08 0.0064285666 2.9572919e-09) triclinic box = (0.047431282 0.034263269 0.02255253) to (15.012761 8.6475836 5.6306826) with tilt (-1.1229092e-08 0.0064285666 2.9572919e-09) triclinic box = (0.047431282 0.034263269 0.02255253) to (15.012761 8.6475836 5.6306826) with tilt (-1.1231897e-08 0.0064285666 2.9572919e-09) triclinic box = (0.047431282 0.034263269 0.02255253) to (15.012761 8.6475836 5.6306826) with tilt (-1.1231897e-08 0.0064301725 2.9572919e-09) triclinic box = (0.047431282 0.034263269 0.02255253) to (15.012761 8.6475836 5.6306826) with tilt (-1.1231897e-08 0.0064301725 2.9580307e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275959 estimated absolute RMS force accuracy = 1.6504288e-05 estimated relative force accuracy = 1.1461593e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.0080153957 -13.516698 -3974.2505 -2903.9692 -4800.163 -0.011615345 -640.73218 -0.0035684774 -13.516698 -3974.2505 -2903.9692 -4800.163 -0.011615345 -640.73218 -0.0035684774 Loop time of 8.02e-07 on 1 procs for 0 steps with 72 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159520 ave 159520 max 159520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159520 Ave neighs/atom = 2215.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047443128076931281867 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047443128076931281867 15.016510476261037965 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047443128076931281867 15.016510476261037965 y final 0.034271826531395849225 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047443128076931281867 15.016510476261037965 y final 0.034271826531395849225 8.6497433780152999105 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047443128076931281867 15.016510476261037965 y final 0.034271826531395849225 8.6497433780152999105 z final 0.022558162439196820931 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047443128076931281867 15.016510476261037965 y final 0.034271826531395849225 8.6497433780152999105 z final 0.022558162439196820931 5.6320889053433802474 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047443128076931281867 15.016510476261037965 y final 0.034271826531395849225 8.6497433780152999105 z final 0.022558162439196820931 5.6320889053433802474 xy final -1.1234702371309930765e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047443128076931281867 15.016510476261037965 y final 0.034271826531395849225 8.6497433780152999105 z final 0.022558162439196820931 5.6320889053433802474 xy final -1.1234702371309930765e-08 xz final 0.0064317784786134890931 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047443128076931281867 15.016510476261037965 y final 0.034271826531395849225 8.6497433780152999105 z final 0.022558162439196820931 5.6320889053433802474 xy final -1.1234702371309930765e-08 xz final 0.0064317784786134890931 yz final 2.9587694298492565218e-09 remap Changing box ... triclinic box = (0.047443128 0.034263269 0.02255253) to (15.01651 8.6475836 5.6306826) with tilt (-1.1231897e-08 0.0064301725 2.9580307e-09) triclinic box = (0.047443128 0.034271827 0.02255253) to (15.01651 8.6497434 5.6306826) with tilt (-1.1231897e-08 0.0064301725 2.9580307e-09) triclinic box = (0.047443128 0.034271827 0.022558162) to (15.01651 8.6497434 5.6320889) with tilt (-1.1231897e-08 0.0064301725 2.9580307e-09) triclinic box = (0.047443128 0.034271827 0.022558162) to (15.01651 8.6497434 5.6320889) with tilt (-1.1234702e-08 0.0064301725 2.9580307e-09) triclinic box = (0.047443128 0.034271827 0.022558162) to (15.01651 8.6497434 5.6320889) with tilt (-1.1234702e-08 0.0064317785 2.9580307e-09) triclinic box = (0.047443128 0.034271827 0.022558162) to (15.01651 8.6497434 5.6320889) with tilt (-1.1234702e-08 0.0064317785 2.9587694e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275703 estimated absolute RMS force accuracy = 1.6503006e-05 estimated relative force accuracy = 1.1460704e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.009979855 -13.516677 -4893.762 -3873.9181 -5825.84 0.0083527479 -640.87732 -0.0040844568 -13.516677 -4893.762 -3873.9181 -5825.84 0.0083527479 -640.87732 -0.0040844568 Loop time of 9.01e-07 on 1 procs for 0 steps with 72 atoms 222.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.01e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159456 ave 159456 max 159456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159456 Ave neighs/atom = 2214.6667 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 0.047454974051482329278 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047454974051482329278 15.020259917079082257 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047454974051482329278 15.020259917079082257 y final 0.034280383791453629405 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047454974051482329278 15.020259917079082257 y final 0.034280383791453629405 8.6519031141895865744 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047454974051482329278 15.020259917079082257 y final 0.034280383791453629405 8.6519031141895865744 z final 0.022563794939181640309 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047454974051482329278 15.020259917079082257 y final 0.034280383791453629405 8.6519031141895865744 z final 0.022563794939181640309 5.6334951697392225967 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047454974051482329278 15.020259917079082257 y final 0.034280383791453629405 8.6519031141895865744 z final 0.022563794939181640309 5.6334951697392225967 xy final -1.1237507540441346149e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047454974051482329278 15.020259917079082257 y final 0.034280383791453629405 8.6519031141895865744 z final 0.022563794939181640309 5.6334951697392225967 xy final -1.1237507540441346149e-08 xz final 0.0064333844158116449893 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047454974051482329278 15.020259917079082257 y final 0.034280383791453629405 8.6519031141895865744 z final 0.022563794939181640309 5.6334951697392225967 xy final -1.1237507540441346149e-08 xz final 0.0064333844158116449893 yz final 2.9595081987455984826e-09 remap Changing box ... triclinic box = (0.047454974 0.034271827 0.022558162) to (15.02026 8.6497434 5.6320889) with tilt (-1.1234702e-08 0.0064317785 2.9587694e-09) triclinic box = (0.047454974 0.034280384 0.022558162) to (15.02026 8.6519031 5.6320889) with tilt (-1.1234702e-08 0.0064317785 2.9587694e-09) triclinic box = (0.047454974 0.034280384 0.022563795) to (15.02026 8.6519031 5.6334952) with tilt (-1.1234702e-08 0.0064317785 2.9587694e-09) triclinic box = (0.047454974 0.034280384 0.022563795) to (15.02026 8.6519031 5.6334952) with tilt (-1.1237508e-08 0.0064317785 2.9587694e-09) triclinic box = (0.047454974 0.034280384 0.022563795) to (15.02026 8.6519031 5.6334952) with tilt (-1.1237508e-08 0.0064333844 2.9587694e-09) triclinic box = (0.047454974 0.034280384 0.022563795) to (15.02026 8.6519031 5.6334952) with tilt (-1.1237508e-08 0.0064333844 2.9595082e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275447 estimated absolute RMS force accuracy = 1.6501729e-05 estimated relative force accuracy = 1.1459817e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.011932828 -13.516653 -5813.2552 -4842.5609 -6846.6596 0.0063045112 -640.47518 0.00080567802 -13.516653 -5813.2552 -4842.5609 -6846.6596 0.0063045112 -640.47518 0.00080567802 Loop time of 7.31e-07 on 1 procs for 0 steps with 72 atoms 136.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159448 ave 159448 max 159448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159448 Ave neighs/atom = 2214.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04746682002603336975 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04746682002603336975 15.024009357897122996 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04746682002603336975 15.024009357897122996 y final 0.034288941051511402647 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04746682002603336975 15.024009357897122996 y final 0.034288941051511402647 8.6540628503638714619 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04746682002603336975 15.024009357897122996 y final 0.034288941051511402647 8.6540628503638714619 z final 0.022569427439166456217 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04746682002603336975 15.024009357897122996 y final 0.034288941051511402647 8.6540628503638714619 z final 0.022569427439166456217 5.6349014341350622814 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04746682002603336975 15.024009357897122996 y final 0.034288941051511402647 8.6540628503638714619 z final 0.022569427439166456217 5.6349014341350622814 xy final -1.124031270957275657e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04746682002603336975 15.024009357897122996 y final 0.034288941051511402647 8.6540628503638714619 z final 0.022569427439166456217 5.6349014341350622814 xy final -1.124031270957275657e-08 xz final 0.0064349903530098000182 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04746682002603336975 15.024009357897122996 y final 0.034288941051511402647 8.6540628503638714619 z final 0.022569427439166456217 5.6349014341350622814 xy final -1.124031270957275657e-08 xz final 0.0064349903530098000182 yz final 2.9602469676419400299e-09 remap Changing box ... triclinic box = (0.04746682 0.034280384 0.022563795) to (15.024009 8.6519031 5.6334952) with tilt (-1.1237508e-08 0.0064333844 2.9595082e-09) triclinic box = (0.04746682 0.034288941 0.022563795) to (15.024009 8.6540629 5.6334952) with tilt (-1.1237508e-08 0.0064333844 2.9595082e-09) triclinic box = (0.04746682 0.034288941 0.022569427) to (15.024009 8.6540629 5.6349014) with tilt (-1.1237508e-08 0.0064333844 2.9595082e-09) triclinic box = (0.04746682 0.034288941 0.022569427) to (15.024009 8.6540629 5.6349014) with tilt (-1.1240313e-08 0.0064333844 2.9595082e-09) triclinic box = (0.04746682 0.034288941 0.022569427) to (15.024009 8.6540629 5.6349014) with tilt (-1.1240313e-08 0.0064349904 2.9595082e-09) triclinic box = (0.04746682 0.034288941 0.022569427) to (15.024009 8.6540629 5.6349014) with tilt (-1.1240313e-08 0.0064349904 2.960247e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275191 estimated absolute RMS force accuracy = 1.6500456e-05 estimated relative force accuracy = 1.1458932e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.013896231 -13.516623 -6727.9455 -5806.6173 -7863.9574 -0.0027672081 -640.77658 0.0057555441 -13.516623 -6727.9455 -5806.6173 -7863.9574 -0.0027672081 -640.77658 0.0057555441 Loop time of 7.71e-07 on 1 procs for 0 steps with 72 atoms 389.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159380 ave 159380 max 159380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159380 Ave neighs/atom = 2213.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047478666000584417162 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047478666000584417162 15.027758798715167288 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047478666000584417162 15.027758798715167288 y final 0.034297498311569182827 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047478666000584417162 15.027758798715167288 y final 0.034297498311569182827 8.6562225865381581258 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047478666000584417162 15.027758798715167288 y final 0.034297498311569182827 8.6562225865381581258 z final 0.022575059939151275595 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047478666000584417162 15.027758798715167288 y final 0.034297498311569182827 8.6562225865381581258 z final 0.022575059939151275595 5.6363076985309037426 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047478666000584417162 15.027758798715167288 y final 0.034297498311569182827 8.6562225865381581258 z final 0.022575059939151275595 5.6363076985309037426 xy final -1.1243117878704171953e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047478666000584417162 15.027758798715167288 y final 0.034297498311569182827 8.6562225865381581258 z final 0.022575059939151275595 5.6363076985309037426 xy final -1.1243117878704171953e-08 xz final 0.0064365962902079559144 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047478666000584417162 15.027758798715167288 y final 0.034297498311569182827 8.6562225865381581258 z final 0.022575059939151275595 5.6363076985309037426 xy final -1.1243117878704171953e-08 xz final 0.0064365962902079559144 yz final 2.9609857365382824043e-09 remap Changing box ... triclinic box = (0.047478666 0.034288941 0.022569427) to (15.027759 8.6540629 5.6349014) with tilt (-1.1240313e-08 0.0064349904 2.960247e-09) triclinic box = (0.047478666 0.034297498 0.022569427) to (15.027759 8.6562226 5.6349014) with tilt (-1.1240313e-08 0.0064349904 2.960247e-09) triclinic box = (0.047478666 0.034297498 0.02257506) to (15.027759 8.6562226 5.6363077) with tilt (-1.1240313e-08 0.0064349904 2.960247e-09) triclinic box = (0.047478666 0.034297498 0.02257506) to (15.027759 8.6562226 5.6363077) with tilt (-1.1243118e-08 0.0064349904 2.960247e-09) triclinic box = (0.047478666 0.034297498 0.02257506) to (15.027759 8.6562226 5.6363077) with tilt (-1.1243118e-08 0.0064365963 2.960247e-09) triclinic box = (0.047478666 0.034297498 0.02257506) to (15.027759 8.6562226 5.6363077) with tilt (-1.1243118e-08 0.0064365963 2.9609857e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274935 estimated absolute RMS force accuracy = 1.6499187e-05 estimated relative force accuracy = 1.1458051e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.015849195 -13.516589 -7640.6872 -6767.565 -8879.1403 0.0047305759 -639.80653 -0.0025518252 -13.516589 -7640.6872 -6767.565 -8879.1403 0.0047305759 -639.80653 -0.0025518252 Loop time of 6.01e-07 on 1 procs for 0 steps with 72 atoms 332.8% 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 | | 6.01e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159296 ave 159296 max 159296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159296 Ave neighs/atom = 2212.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047490511975135464573 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047490511975135464573 15.031508239533211579 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047490511975135464573 15.031508239533211579 y final 0.034306055571626963008 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047490511975135464573 15.031508239533211579 y final 0.034306055571626963008 8.6583823227124447897 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047490511975135464573 15.031508239533211579 y final 0.034306055571626963008 8.6583823227124447897 z final 0.022580692439136094973 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047490511975135464573 15.031508239533211579 y final 0.034306055571626963008 8.6583823227124447897 z final 0.022580692439136094973 5.6377139629267452037 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047490511975135464573 15.031508239533211579 y final 0.034306055571626963008 8.6583823227124447897 z final 0.022580692439136094973 5.6377139629267452037 xy final -1.1245923047835585682e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047490511975135464573 15.031508239533211579 y final 0.034306055571626963008 8.6583823227124447897 z final 0.022580692439136094973 5.6377139629267452037 xy final -1.1245923047835585682e-08 xz final 0.0064382022274061118106 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047490511975135464573 15.031508239533211579 y final 0.034306055571626963008 8.6583823227124447897 z final 0.022580692439136094973 5.6377139629267452037 xy final -1.1245923047835585682e-08 xz final 0.0064382022274061118106 yz final 2.9617245054346243651e-09 remap Changing box ... triclinic box = (0.047490512 0.034297498 0.02257506) to (15.031508 8.6562226 5.6363077) with tilt (-1.1243118e-08 0.0064365963 2.9609857e-09) triclinic box = (0.047490512 0.034306056 0.02257506) to (15.031508 8.6583823 5.6363077) with tilt (-1.1243118e-08 0.0064365963 2.9609857e-09) triclinic box = (0.047490512 0.034306056 0.022580692) to (15.031508 8.6583823 5.637714) with tilt (-1.1243118e-08 0.0064365963 2.9609857e-09) triclinic box = (0.047490512 0.034306056 0.022580692) to (15.031508 8.6583823 5.637714) with tilt (-1.1245923e-08 0.0064365963 2.9609857e-09) triclinic box = (0.047490512 0.034306056 0.022580692) to (15.031508 8.6583823 5.637714) with tilt (-1.1245923e-08 0.0064382022 2.9609857e-09) triclinic box = (0.047490512 0.034306056 0.022580692) to (15.031508 8.6583823 5.637714) with tilt (-1.1245923e-08 0.0064382022 2.9617245e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274679 estimated absolute RMS force accuracy = 1.6497921e-05 estimated relative force accuracy = 1.1457172e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.017792582 -13.51655 -8550.4252 -7727.4496 -9890.3697 -0.0041979641 -640.00604 0.0011474321 -13.51655 -8550.4252 -7727.4496 -9890.3697 -0.0041979641 -640.00604 0.0011474321 Loop time of 9.32e-07 on 1 procs for 0 steps with 72 atoms 214.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159232 ave 159232 max 159232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159232 Ave neighs/atom = 2211.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047502357949686505045 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047502357949686505045 15.035257680351252318 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047502357949686505045 15.035257680351252318 y final 0.034314612831684736249 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047502357949686505045 15.035257680351252318 y final 0.034314612831684736249 8.6605420588867296772 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047502357949686505045 15.035257680351252318 y final 0.034314612831684736249 8.6605420588867296772 z final 0.022586324939120910882 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047502357949686505045 15.035257680351252318 y final 0.034314612831684736249 8.6605420588867296772 z final 0.022586324939120910882 5.6391202273225857766 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047502357949686505045 15.035257680351252318 y final 0.034314612831684736249 8.6605420588867296772 z final 0.022586324939120910882 5.6391202273225857766 xy final -1.1248728216966997757e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047502357949686505045 15.035257680351252318 y final 0.034314612831684736249 8.6605420588867296772 z final 0.022586324939120910882 5.6391202273225857766 xy final -1.1248728216966997757e-08 xz final 0.0064398081646042668394 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047502357949686505045 15.035257680351252318 y final 0.034314612831684736249 8.6605420588867296772 z final 0.022586324939120910882 5.6391202273225857766 xy final -1.1248728216966997757e-08 xz final 0.0064398081646042668394 yz final 2.9624632743309659123e-09 remap Changing box ... triclinic box = (0.047502358 0.034306056 0.022580692) to (15.035258 8.6583823 5.637714) with tilt (-1.1245923e-08 0.0064382022 2.9617245e-09) triclinic box = (0.047502358 0.034314613 0.022580692) to (15.035258 8.6605421 5.637714) with tilt (-1.1245923e-08 0.0064382022 2.9617245e-09) triclinic box = (0.047502358 0.034314613 0.022586325) to (15.035258 8.6605421 5.6391202) with tilt (-1.1245923e-08 0.0064382022 2.9617245e-09) triclinic box = (0.047502358 0.034314613 0.022586325) to (15.035258 8.6605421 5.6391202) with tilt (-1.1248728e-08 0.0064382022 2.9617245e-09) triclinic box = (0.047502358 0.034314613 0.022586325) to (15.035258 8.6605421 5.6391202) with tilt (-1.1248728e-08 0.0064398082 2.9617245e-09) triclinic box = (0.047502358 0.034314613 0.022586325) to (15.035258 8.6605421 5.6391202) with tilt (-1.1248728e-08 0.0064398082 2.9624633e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274423 estimated absolute RMS force accuracy = 1.649666e-05 estimated relative force accuracy = 1.1456296e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.01973435 -13.516505 -9457.3678 -8683.1693 -10897.993 0.00045181855 -639.80599 -0.008764759 -13.516505 -9457.3678 -8683.1693 -10897.993 0.00045181855 -639.80599 -0.008764759 Loop time of 1.143e-06 on 1 procs for 0 steps with 72 atoms 262.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.143e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159200 ave 159200 max 159200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159200 Ave neighs/atom = 2211.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047514203924237552457 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047514203924237552457 15.039007121169294834 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047514203924237552457 15.039007121169294834 y final 0.03432317009174251643 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047514203924237552457 15.039007121169294834 y final 0.03432317009174251643 8.662701795061016341 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047514203924237552457 15.039007121169294834 y final 0.03432317009174251643 8.662701795061016341 z final 0.02259195743910573026 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047514203924237552457 15.039007121169294834 y final 0.03432317009174251643 8.662701795061016341 z final 0.02259195743910573026 5.6405264917184272377 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047514203924237552457 15.039007121169294834 y final 0.03432317009174251643 8.662701795061016341 z final 0.02259195743910573026 5.6405264917184272377 xy final -1.1251533386098411486e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047514203924237552457 15.039007121169294834 y final 0.03432317009174251643 8.662701795061016341 z final 0.02259195743910573026 5.6405264917184272377 xy final -1.1251533386098411486e-08 xz final 0.0064414141018024227356 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047514203924237552457 15.039007121169294834 y final 0.03432317009174251643 8.662701795061016341 z final 0.02259195743910573026 5.6405264917184272377 xy final -1.1251533386098411486e-08 xz final 0.0064414141018024227356 yz final 2.9632020432273078731e-09 remap Changing box ... triclinic box = (0.047514204 0.034314613 0.022586325) to (15.039007 8.6605421 5.6391202) with tilt (-1.1248728e-08 0.0064398082 2.9624633e-09) triclinic box = (0.047514204 0.03432317 0.022586325) to (15.039007 8.6627018 5.6391202) with tilt (-1.1248728e-08 0.0064398082 2.9624633e-09) triclinic box = (0.047514204 0.03432317 0.022591957) to (15.039007 8.6627018 5.6405265) with tilt (-1.1248728e-08 0.0064398082 2.9624633e-09) triclinic box = (0.047514204 0.03432317 0.022591957) to (15.039007 8.6627018 5.6405265) with tilt (-1.1251533e-08 0.0064398082 2.9624633e-09) triclinic box = (0.047514204 0.03432317 0.022591957) to (15.039007 8.6627018 5.6405265) with tilt (-1.1251533e-08 0.0064414141 2.9624633e-09) triclinic box = (0.047514204 0.03432317 0.022591957) to (15.039007 8.6627018 5.6405265) with tilt (-1.1251533e-08 0.0064414141 2.963202e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274167 estimated absolute RMS force accuracy = 1.6495403e-05 estimated relative force accuracy = 1.1455423e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.021677474 -13.516461 -10360.472 -9636.0013 -11904.376 0.0020920054 -638.98726 0.0050016162 -13.516461 -10360.472 -9636.0013 -11904.376 0.0020920054 -638.98726 0.0050016162 Loop time of 7.91e-07 on 1 procs for 0 steps with 72 atoms 252.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.91e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159160 ave 159160 max 159160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159160 Ave neighs/atom = 2210.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04752604989878858599 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04752604989878858599 15.042756561987335573 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04752604989878858599 15.042756561987335573 y final 0.034331727351800289672 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04752604989878858599 15.042756561987335573 y final 0.034331727351800289672 8.6648615312353012285 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04752604989878858599 15.042756561987335573 y final 0.034331727351800289672 8.6648615312353012285 z final 0.022597589939090546168 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04752604989878858599 15.042756561987335573 y final 0.034331727351800289672 8.6648615312353012285 z final 0.022597589939090546168 5.6419327561142678107 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04752604989878858599 15.042756561987335573 y final 0.034331727351800289672 8.6648615312353012285 z final 0.022597589939090546168 5.6419327561142678107 xy final -1.1254338555229823561e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04752604989878858599 15.042756561987335573 y final 0.034331727351800289672 8.6648615312353012285 z final 0.022597589939090546168 5.6419327561142678107 xy final -1.1254338555229823561e-08 xz final 0.0064430200390005777644 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04752604989878858599 15.042756561987335573 y final 0.034331727351800289672 8.6648615312353012285 z final 0.022597589939090546168 5.6419327561142678107 xy final -1.1254338555229823561e-08 xz final 0.0064430200390005777644 yz final 2.9639408121236494204e-09 remap Changing box ... triclinic box = (0.04752605 0.03432317 0.022591957) to (15.042757 8.6627018 5.6405265) with tilt (-1.1251533e-08 0.0064414141 2.963202e-09) triclinic box = (0.04752605 0.034331727 0.022591957) to (15.042757 8.6648615 5.6405265) with tilt (-1.1251533e-08 0.0064414141 2.963202e-09) triclinic box = (0.04752605 0.034331727 0.02259759) to (15.042757 8.6648615 5.6419328) with tilt (-1.1251533e-08 0.0064414141 2.963202e-09) triclinic box = (0.04752605 0.034331727 0.02259759) to (15.042757 8.6648615 5.6419328) with tilt (-1.1254339e-08 0.0064414141 2.963202e-09) triclinic box = (0.04752605 0.034331727 0.02259759) to (15.042757 8.6648615 5.6419328) with tilt (-1.1254339e-08 0.00644302 2.963202e-09) triclinic box = (0.04752605 0.034331727 0.02259759) to (15.042757 8.6648615 5.6419328) with tilt (-1.1254339e-08 0.00644302 2.9639408e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273911 estimated absolute RMS force accuracy = 1.649415e-05 estimated relative force accuracy = 1.1454553e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.023605453 -13.516408 -11261.93 -10586.132 -12907.298 0.0030881374 -639.3002 0.0080140064 -13.516408 -11261.93 -10586.132 -12907.298 0.0030881374 -639.3002 0.0080140064 Loop time of 8.41e-07 on 1 procs for 0 steps with 72 atoms 237.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.41e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159104 ave 159104 max 159104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159104 Ave neighs/atom = 2209.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047537895873339633401 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047537895873339633401 15.046506002805379865 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047537895873339633401 15.046506002805379865 y final 0.034340284611858062913 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047537895873339633401 15.046506002805379865 y final 0.034340284611858062913 8.6670212674095878924 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047537895873339633401 15.046506002805379865 y final 0.034340284611858062913 8.6670212674095878924 z final 0.022603222439075365546 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047537895873339633401 15.046506002805379865 y final 0.034340284611858062913 8.6670212674095878924 z final 0.022603222439075365546 5.6433390205101092718 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047537895873339633401 15.046506002805379865 y final 0.034340284611858062913 8.6670212674095878924 z final 0.022603222439075365546 5.6433390205101092718 xy final -1.125714372436123729e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047537895873339633401 15.046506002805379865 y final 0.034340284611858062913 8.6670212674095878924 z final 0.022603222439075365546 5.6433390205101092718 xy final -1.125714372436123729e-08 xz final 0.006444625976198734528 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047537895873339633401 15.046506002805379865 y final 0.034340284611858062913 8.6670212674095878924 z final 0.022603222439075365546 5.6433390205101092718 xy final -1.125714372436123729e-08 xz final 0.006444625976198734528 yz final 2.9646795810199913812e-09 remap Changing box ... triclinic box = (0.047537896 0.034331727 0.02259759) to (15.046506 8.6648615 5.6419328) with tilt (-1.1254339e-08 0.00644302 2.9639408e-09) triclinic box = (0.047537896 0.034340285 0.02259759) to (15.046506 8.6670213 5.6419328) with tilt (-1.1254339e-08 0.00644302 2.9639408e-09) triclinic box = (0.047537896 0.034340285 0.022603222) to (15.046506 8.6670213 5.643339) with tilt (-1.1254339e-08 0.00644302 2.9639408e-09) triclinic box = (0.047537896 0.034340285 0.022603222) to (15.046506 8.6670213 5.643339) with tilt (-1.1257144e-08 0.00644302 2.9639408e-09) triclinic box = (0.047537896 0.034340285 0.022603222) to (15.046506 8.6670213 5.643339) with tilt (-1.1257144e-08 0.006444626 2.9639408e-09) triclinic box = (0.047537896 0.034340285 0.022603222) to (15.046506 8.6670213 5.643339) with tilt (-1.1257144e-08 0.006444626 2.9646796e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273656 estimated absolute RMS force accuracy = 1.6492901e-05 estimated relative force accuracy = 1.1453686e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.025535147 -13.516348 -12159.598 -11533.958 -13904.975 0.0050635899 -639.43814 0.0058296957 -13.516348 -12159.598 -11533.958 -13904.975 0.0050635899 -639.43814 0.0058296957 Loop time of 9.42e-07 on 1 procs for 0 steps with 72 atoms 212.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.42e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159036 ave 159036 max 159036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159036 Ave neighs/atom = 2208.8333 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 0.047549741847890687751 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047549741847890687751 15.050255443623424156 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047549741847890687751 15.050255443623424156 y final 0.034348841871915843094 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047549741847890687751 15.050255443623424156 y final 0.034348841871915843094 8.6691810035838745563 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047549741847890687751 15.050255443623424156 y final 0.034348841871915843094 8.6691810035838745563 z final 0.022608854939060188394 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047549741847890687751 15.050255443623424156 y final 0.034348841871915843094 8.6691810035838745563 z final 0.022608854939060188394 5.6447452849059507329 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047549741847890687751 15.050255443623424156 y final 0.034348841871915843094 8.6691810035838745563 z final 0.022608854939060188394 5.6447452849059507329 xy final -1.125994889349265102e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047549741847890687751 15.050255443623424156 y final 0.034348841871915843094 8.6691810035838745563 z final 0.022608854939060188394 5.6447452849059507329 xy final -1.125994889349265102e-08 xz final 0.0064462319133968904242 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047549741847890687751 15.050255443623424156 y final 0.034348841871915843094 8.6691810035838745563 z final 0.022608854939060188394 5.6447452849059507329 xy final -1.125994889349265102e-08 xz final 0.0064462319133968904242 yz final 2.9654183499163337556e-09 remap Changing box ... triclinic box = (0.047549742 0.034340285 0.022603222) to (15.050255 8.6670213 5.643339) with tilt (-1.1257144e-08 0.006444626 2.9646796e-09) triclinic box = (0.047549742 0.034348842 0.022603222) to (15.050255 8.669181 5.643339) with tilt (-1.1257144e-08 0.006444626 2.9646796e-09) triclinic box = (0.047549742 0.034348842 0.022608855) to (15.050255 8.669181 5.6447453) with tilt (-1.1257144e-08 0.006444626 2.9646796e-09) triclinic box = (0.047549742 0.034348842 0.022608855) to (15.050255 8.669181 5.6447453) with tilt (-1.1259949e-08 0.006444626 2.9646796e-09) triclinic box = (0.047549742 0.034348842 0.022608855) to (15.050255 8.669181 5.6447453) with tilt (-1.1259949e-08 0.0064462319 2.9646796e-09) triclinic box = (0.047549742 0.034348842 0.022608855) to (15.050255 8.669181 5.6447453) with tilt (-1.1259949e-08 0.0064462319 2.9654183e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.182734 estimated absolute RMS force accuracy = 1.6491657e-05 estimated relative force accuracy = 1.1452822e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.027453511 -13.516286 -13053.847 -12477.84 -14900.511 -0.0014494201 -638.79183 6.6349753e-05 -13.516286 -13053.847 -12477.84 -14900.511 -0.0014494201 -638.79183 6.6349753e-05 Loop time of 9.12e-07 on 1 procs for 0 steps with 72 atoms 219.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158876 ave 158876 max 158876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158876 Ave neighs/atom = 2206.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047561587822441721285 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047561587822441721285 15.054004884441464895 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047561587822441721285 15.054004884441464895 y final 0.034357399131973616335 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047561587822441721285 15.054004884441464895 y final 0.034357399131973616335 8.6713407397581594438 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047561587822441721285 15.054004884441464895 y final 0.034357399131973616335 8.6713407397581594438 z final 0.022614487439045000833 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047561587822441721285 15.054004884441464895 y final 0.034357399131973616335 8.6713407397581594438 z final 0.022614487439045000833 5.6461515493017904177 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047561587822441721285 15.054004884441464895 y final 0.034357399131973616335 8.6713407397581594438 z final 0.022614487439045000833 5.6461515493017904177 xy final -1.1262754062624063094e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047561587822441721285 15.054004884441464895 y final 0.034357399131973616335 8.6713407397581594438 z final 0.022614487439045000833 5.6461515493017904177 xy final -1.1262754062624063094e-08 xz final 0.006447837850595045453 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047561587822441721285 15.054004884441464895 y final 0.034357399131973616335 8.6713407397581594438 z final 0.022614487439045000833 5.6461515493017904177 xy final -1.1262754062624063094e-08 xz final 0.006447837850595045453 yz final 2.9661571188126753028e-09 remap Changing box ... triclinic box = (0.047561588 0.034348842 0.022608855) to (15.054005 8.669181 5.6447453) with tilt (-1.1259949e-08 0.0064462319 2.9654183e-09) triclinic box = (0.047561588 0.034357399 0.022608855) to (15.054005 8.6713407 5.6447453) with tilt (-1.1259949e-08 0.0064462319 2.9654183e-09) triclinic box = (0.047561588 0.034357399 0.022614487) to (15.054005 8.6713407 5.6461515) with tilt (-1.1259949e-08 0.0064462319 2.9654183e-09) triclinic box = (0.047561588 0.034357399 0.022614487) to (15.054005 8.6713407 5.6461515) with tilt (-1.1262754e-08 0.0064462319 2.9654183e-09) triclinic box = (0.047561588 0.034357399 0.022614487) to (15.054005 8.6713407 5.6461515) with tilt (-1.1262754e-08 0.0064478379 2.9654183e-09) triclinic box = (0.047561588 0.034357399 0.022614487) to (15.054005 8.6713407 5.6461515) with tilt (-1.1262754e-08 0.0064478379 2.9661571e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273144 estimated absolute RMS force accuracy = 1.6490416e-05 estimated relative force accuracy = 1.145196e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.029377606 -13.516225 -13946.592 -13418.219 -15893.88 -0.0015308533 -637.95823 0.002815112 -13.516225 -13946.592 -13418.219 -15893.88 -0.0015308533 -637.95823 0.002815112 Loop time of 8.32e-07 on 1 procs for 0 steps with 72 atoms 120.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158804 ave 158804 max 158804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158804 Ave neighs/atom = 2205.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047573433796992768696 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047573433796992768696 15.057754325259509187 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047573433796992768696 15.057754325259509187 y final 0.034365956392031396516 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047573433796992768696 15.057754325259509187 y final 0.034365956392031396516 8.6735004759324461077 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047573433796992768696 15.057754325259509187 y final 0.034365956392031396516 8.6735004759324461077 z final 0.02262011993902982368 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047573433796992768696 15.057754325259509187 y final 0.034365956392031396516 8.6735004759324461077 z final 0.02262011993902982368 5.647557813697632767 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047573433796992768696 15.057754325259509187 y final 0.034365956392031396516 8.6735004759324461077 z final 0.02262011993902982368 5.647557813697632767 xy final -1.1265559231755476824e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047573433796992768696 15.057754325259509187 y final 0.034365956392031396516 8.6735004759324461077 z final 0.02262011993902982368 5.647557813697632767 xy final -1.1265559231755476824e-08 xz final 0.0064494437877932013492 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047573433796992768696 15.057754325259509187 y final 0.034365956392031396516 8.6735004759324461077 z final 0.02262011993902982368 5.647557813697632767 xy final -1.1265559231755476824e-08 xz final 0.0064494437877932013492 yz final 2.9668958877090172636e-09 remap Changing box ... triclinic box = (0.047573434 0.034357399 0.022614487) to (15.057754 8.6713407 5.6461515) with tilt (-1.1262754e-08 0.0064478379 2.9661571e-09) triclinic box = (0.047573434 0.034365956 0.022614487) to (15.057754 8.6735005 5.6461515) with tilt (-1.1262754e-08 0.0064478379 2.9661571e-09) triclinic box = (0.047573434 0.034365956 0.02262012) to (15.057754 8.6735005 5.6475578) with tilt (-1.1262754e-08 0.0064478379 2.9661571e-09) triclinic box = (0.047573434 0.034365956 0.02262012) to (15.057754 8.6735005 5.6475578) with tilt (-1.1265559e-08 0.0064478379 2.9661571e-09) triclinic box = (0.047573434 0.034365956 0.02262012) to (15.057754 8.6735005 5.6475578) with tilt (-1.1265559e-08 0.0064494438 2.9661571e-09) triclinic box = (0.047573434 0.034365956 0.02262012) to (15.057754 8.6735005 5.6475578) with tilt (-1.1265559e-08 0.0064494438 2.9668959e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272889 estimated absolute RMS force accuracy = 1.648918e-05 estimated relative force accuracy = 1.1451102e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.031294126 -13.51615 -14837.214 -14356.751 -16882.763 -0.00019346138 -638.48528 -0.0033970157 -13.51615 -14837.214 -14356.751 -16882.763 -0.00019346138 -638.48528 -0.0033970157 Loop time of 9.52e-07 on 1 procs for 0 steps with 72 atoms 210.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.52e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158756 ave 158756 max 158756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158756 Ave neighs/atom = 2204.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047585279771543816107 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047585279771543816107 15.061503766077553479 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047585279771543816107 15.061503766077553479 y final 0.034374513652089176696 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047585279771543816107 15.061503766077553479 y final 0.034374513652089176696 8.6756602121067327715 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047585279771543816107 15.061503766077553479 y final 0.034374513652089176696 8.6756602121067327715 z final 0.022625752439014643058 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047585279771543816107 15.061503766077553479 y final 0.034374513652089176696 8.6756602121067327715 z final 0.022625752439014643058 5.6489640780934742281 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047585279771543816107 15.061503766077553479 y final 0.034374513652089176696 8.6756602121067327715 z final 0.022625752439014643058 5.6489640780934742281 xy final -1.1268364400886890553e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047585279771543816107 15.061503766077553479 y final 0.034374513652089176696 8.6756602121067327715 z final 0.022625752439014643058 5.6489640780934742281 xy final -1.1268364400886890553e-08 xz final 0.0064510497249913572454 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047585279771543816107 15.061503766077553479 y final 0.034374513652089176696 8.6756602121067327715 z final 0.022625752439014643058 5.6489640780934742281 xy final -1.1268364400886890553e-08 xz final 0.0064510497249913572454 yz final 2.967634656605359638e-09 remap Changing box ... triclinic box = (0.04758528 0.034365956 0.02262012) to (15.061504 8.6735005 5.6475578) with tilt (-1.1265559e-08 0.0064494438 2.9668959e-09) triclinic box = (0.04758528 0.034374514 0.02262012) to (15.061504 8.6756602 5.6475578) with tilt (-1.1265559e-08 0.0064494438 2.9668959e-09) triclinic box = (0.04758528 0.034374514 0.022625752) to (15.061504 8.6756602 5.6489641) with tilt (-1.1265559e-08 0.0064494438 2.9668959e-09) triclinic box = (0.04758528 0.034374514 0.022625752) to (15.061504 8.6756602 5.6489641) with tilt (-1.1268364e-08 0.0064494438 2.9668959e-09) triclinic box = (0.04758528 0.034374514 0.022625752) to (15.061504 8.6756602 5.6489641) with tilt (-1.1268364e-08 0.0064510497 2.9668959e-09) triclinic box = (0.04758528 0.034374514 0.022625752) to (15.061504 8.6756602 5.6489641) with tilt (-1.1268364e-08 0.0064510497 2.9676347e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272633 estimated absolute RMS force accuracy = 1.6487948e-05 estimated relative force accuracy = 1.1450246e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.033200615 -13.516074 -15723.22 -15292.438 -17869.311 -0.0063885299 -638.51189 -0.0022643905 -13.516074 -15723.22 -15292.438 -17869.311 -0.0063885299 -638.51189 -0.0022643905 Loop time of 8.71e-07 on 1 procs for 0 steps with 72 atoms 229.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.71e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158668 ave 158668 max 158668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158668 Ave neighs/atom = 2203.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04759712574609485658 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04759712574609485658 15.065253206895594218 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04759712574609485658 15.065253206895594218 y final 0.034383070912146949938 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04759712574609485658 15.065253206895594218 y final 0.034383070912146949938 8.677819948281017659 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04759712574609485658 15.065253206895594218 y final 0.034383070912146949938 8.677819948281017659 z final 0.022631384938999455497 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04759712574609485658 15.065253206895594218 y final 0.034383070912146949938 8.677819948281017659 z final 0.022631384938999455497 5.6503703424893139129 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04759712574609485658 15.065253206895594218 y final 0.034383070912146949938 8.677819948281017659 z final 0.022631384938999455497 5.6503703424893139129 xy final -1.1271169570018302628e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04759712574609485658 15.065253206895594218 y final 0.034383070912146949938 8.677819948281017659 z final 0.022631384938999455497 5.6503703424893139129 xy final -1.1271169570018302628e-08 xz final 0.0064526556621895122742 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.04759712574609485658 15.065253206895594218 y final 0.034383070912146949938 8.677819948281017659 z final 0.022631384938999455497 5.6503703424893139129 xy final -1.1271169570018302628e-08 xz final 0.0064526556621895122742 yz final 2.9683734255017007717e-09 remap Changing box ... triclinic box = (0.047597126 0.034374514 0.022625752) to (15.065253 8.6756602 5.6489641) with tilt (-1.1268364e-08 0.0064510497 2.9676347e-09) triclinic box = (0.047597126 0.034383071 0.022625752) to (15.065253 8.6778199 5.6489641) with tilt (-1.1268364e-08 0.0064510497 2.9676347e-09) triclinic box = (0.047597126 0.034383071 0.022631385) to (15.065253 8.6778199 5.6503703) with tilt (-1.1268364e-08 0.0064510497 2.9676347e-09) triclinic box = (0.047597126 0.034383071 0.022631385) to (15.065253 8.6778199 5.6503703) with tilt (-1.127117e-08 0.0064510497 2.9676347e-09) triclinic box = (0.047597126 0.034383071 0.022631385) to (15.065253 8.6778199 5.6503703) with tilt (-1.127117e-08 0.0064526557 2.9676347e-09) triclinic box = (0.047597126 0.034383071 0.022631385) to (15.065253 8.6778199 5.6503703) with tilt (-1.127117e-08 0.0064526557 2.9683734e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272378 estimated absolute RMS force accuracy = 1.6486721e-05 estimated relative force accuracy = 1.1449394e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.035101432 -13.515999 -16607.88 -16225.626 -18853.267 -3.2915101e-05 -638.43134 -0.0024908842 -13.515999 -16607.88 -16225.626 -18853.267 -3.2915101e-05 -638.43134 -0.0024908842 Loop time of 8.02e-07 on 1 procs for 0 steps with 72 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158484 ave 158484 max 158484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158484 Ave neighs/atom = 2201.1667 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 0.047608971720645903991 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047608971720645903991 15.069002647713636733 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047608971720645903991 15.069002647713636733 y final 0.034391628172204730118 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047608971720645903991 15.069002647713636733 y final 0.034391628172204730118 8.6799796844553043229 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047608971720645903991 15.069002647713636733 y final 0.034391628172204730118 8.6799796844553043229 z final 0.022637017438984278345 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047608971720645903991 15.069002647713636733 y final 0.034391628172204730118 8.6799796844553043229 z final 0.022637017438984278345 5.651776606885155374 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047608971720645903991 15.069002647713636733 y final 0.034391628172204730118 8.6799796844553043229 z final 0.022637017438984278345 5.651776606885155374 xy final -1.1273974739149716357e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047608971720645903991 15.069002647713636733 y final 0.034391628172204730118 8.6799796844553043229 z final 0.022637017438984278345 5.651776606885155374 xy final -1.1273974739149716357e-08 xz final 0.0064542615993876681704 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047608971720645903991 15.069002647713636733 y final 0.034391628172204730118 8.6799796844553043229 z final 0.022637017438984278345 5.651776606885155374 xy final -1.1273974739149716357e-08 xz final 0.0064542615993876681704 yz final 2.9691121943980431461e-09 remap Changing box ... triclinic box = (0.047608972 0.034383071 0.022631385) to (15.069003 8.6778199 5.6503703) with tilt (-1.127117e-08 0.0064526557 2.9683734e-09) triclinic box = (0.047608972 0.034391628 0.022631385) to (15.069003 8.6799797 5.6503703) with tilt (-1.127117e-08 0.0064526557 2.9683734e-09) triclinic box = (0.047608972 0.034391628 0.022637017) to (15.069003 8.6799797 5.6517766) with tilt (-1.127117e-08 0.0064526557 2.9683734e-09) triclinic box = (0.047608972 0.034391628 0.022637017) to (15.069003 8.6799797 5.6517766) with tilt (-1.1273975e-08 0.0064526557 2.9683734e-09) triclinic box = (0.047608972 0.034391628 0.022637017) to (15.069003 8.6799797 5.6517766) with tilt (-1.1273975e-08 0.0064542616 2.9683734e-09) triclinic box = (0.047608972 0.034391628 0.022637017) to (15.069003 8.6799797 5.6517766) with tilt (-1.1273975e-08 0.0064542616 2.9691122e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272123 estimated absolute RMS force accuracy = 1.6485498e-05 estimated relative force accuracy = 1.1448545e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.037010686 -13.515915 -17490.129 -17154.882 -19832.9 0.0018907749 -638.76405 0.00581485 -13.515915 -17490.129 -17154.882 -19832.9 0.0018907749 -638.76405 0.00581485 Loop time of 1.252e-06 on 1 procs for 0 steps with 72 atoms 399.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.252e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158388 ave 158388 max 158388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158388 Ave neighs/atom = 2199.8333 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 0.047620817695196937525 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047620817695196937525 15.072752088531677472 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047620817695196937525 15.072752088531677472 y final 0.03440018543226250336 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047620817695196937525 15.072752088531677472 y final 0.03440018543226250336 8.6821394206295892104 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047620817695196937525 15.072752088531677472 y final 0.03440018543226250336 8.6821394206295892104 z final 0.022642649938969090784 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047620817695196937525 15.072752088531677472 y final 0.03440018543226250336 8.6821394206295892104 z final 0.022642649938969090784 5.653182871280995947 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047620817695196937525 15.072752088531677472 y final 0.03440018543226250336 8.6821394206295892104 z final 0.022642649938969090784 5.653182871280995947 xy final -1.1276779908281128432e-08 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047620817695196937525 15.072752088531677472 y final 0.03440018543226250336 8.6821394206295892104 z final 0.022642649938969090784 5.653182871280995947 xy final -1.1276779908281128432e-08 xz final 0.0064558675365858231993 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.047620817695196937525 15.072752088531677472 y final 0.03440018543226250336 8.6821394206295892104 z final 0.022642649938969090784 5.653182871280995947 xy final -1.1276779908281128432e-08 xz final 0.0064558675365858231993 yz final 2.9698509632943846933e-09 remap Changing box ... triclinic box = (0.047620818 0.034391628 0.022637017) to (15.072752 8.6799797 5.6517766) with tilt (-1.1273975e-08 0.0064542616 2.9691122e-09) triclinic box = (0.047620818 0.034400185 0.022637017) to (15.072752 8.6821394 5.6517766) with tilt (-1.1273975e-08 0.0064542616 2.9691122e-09) triclinic box = (0.047620818 0.034400185 0.02264265) to (15.072752 8.6821394 5.6531829) with tilt (-1.1273975e-08 0.0064542616 2.9691122e-09) triclinic box = (0.047620818 0.034400185 0.02264265) to (15.072752 8.6821394 5.6531829) with tilt (-1.127678e-08 0.0064542616 2.9691122e-09) triclinic box = (0.047620818 0.034400185 0.02264265) to (15.072752 8.6821394 5.6531829) with tilt (-1.127678e-08 0.0064558675 2.9691122e-09) triclinic box = (0.047620818 0.034400185 0.02264265) to (15.072752 8.6821394 5.6531829) with tilt (-1.127678e-08 0.0064558675 2.969851e-09) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18271867 estimated absolute RMS force accuracy = 1.6484279e-05 estimated relative force accuracy = 1.1447698e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.038902318 -13.515825 -18369.094 -18081.893 -20810.44 -0.0023608558 -638.67348 0.00056623139 -13.515825 -18369.094 -18081.893 -20810.44 -0.0023608558 -638.67348 0.00056623139 Loop time of 1.213e-06 on 1 procs for 0 steps with 72 atoms 247.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.213e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158340 ave 158340 max 158340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158340 Ave neighs/atom = 2199.1667 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 print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 24.005743478826662596 found at scale 1 at step number 0 change_box all x final $(v_argminscale*v_xlo_orig) $(v_argminscale*v_xhi_orig) y final $(v_argminscale*v_ylo_orig) $(v_argminscale*v_yhi_orig) z final $(v_argminscale*v_zlo_orig) $(v_argminscale*v_zhi_orig) xy final $(v_argminscale*v_xy_orig) xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0.047383898204176065627 $(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 0.047383898204176065627 14.997763272170825388 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 0.047383898204176065627 14.997763272170825388 y final 0.034229040231106969139 $(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 0.047383898204176065627 14.997763272170825388 y final 0.034229040231106969139 8.6389446971438701439 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 0.047383898204176065627 14.997763272170825388 y final 0.034229040231106969139 8.6389446971438701439 z final 0.02252999993927273098 $(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 0.047383898204176065627 14.997763272170825388 y final 0.034229040231106969139 8.6389446971438701439 z final 0.02252999993927273098 5.6250575833641756063 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 0.047383898204176065627 14.997763272170825388 y final 0.034229040231106969139 8.6389446971438701439 z final 0.02252999993927273098 5.6250575833641756063 xy final -1.1220676525652865428e-08 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0.047383898204176065627 14.997763272170825388 y final 0.034229040231106969139 8.6389446971438701439 z final 0.02252999993927273098 5.6250575833641756063 xy final -1.1220676525652865428e-08 xz final 0.0064237487926227104795 yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0.047383898204176065627 14.997763272170825388 y final 0.034229040231106969139 8.6389446971438701439 z final 0.02252999993927273098 5.6250575833641756063 xy final -1.1220676525652865428e-08 xz final 0.0064237487926227104795 yz final 2.9550755853675471313e-09 remap Changing box ... triclinic box = (0.047383898 0.034400185 0.02264265) to (14.997763 8.6821394 5.6531829) with tilt (-1.127678e-08 0.0064558675 2.969851e-09) triclinic box = (0.047383898 0.03422904 0.02264265) to (14.997763 8.6389447 5.6531829) with tilt (-1.127678e-08 0.0064558675 2.969851e-09) triclinic box = (0.047383898 0.03422904 0.02253) to (14.997763 8.6389447 5.6250576) with tilt (-1.127678e-08 0.0064558675 2.969851e-09) triclinic box = (0.047383898 0.03422904 0.02253) to (14.997763 8.6389447 5.6250576) with tilt (-1.1220677e-08 0.0064558675 2.969851e-09) triclinic box = (0.047383898 0.03422904 0.02253) to (14.997763 8.6389447 5.6250576) with tilt (-1.1220677e-08 0.0064237488 2.969851e-09) triclinic box = (0.047383898 0.03422904 0.02253) to (14.997763 8.6389447 5.6250576) with tilt (-1.1220677e-08 0.0064237488 2.9550756e-09) # 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) = 0.18276985 estimated absolute RMS force accuracy = 1.6509451e-05 estimated relative force accuracy = 1.1465179e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 15.36 | 15.36 | 15.36 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0 -13.516736 -262.78736 1008.586 -673.7814 2.717683e-05 -640.81518 0.00042335601 -13.516736 -262.78736 1008.586 -673.7814 2.717683e-05 -640.81518 0.00042335601 311 0 -13.516737 -258.5887 983.3208 -655.25004 0.0060846915 -591.01937 0.0014809277 -13.516737 -258.5887 983.3208 -655.25004 0.0060846915 -591.01937 0.0014809277 Loop time of 0.116884 on 1 procs for 2 steps with 72 atoms 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5167361630541 -13.5167370911303 -13.5167370911303 Force two-norm initial, final = 0.95048856 0.89411105 Force max component initial, final = 0.76924309 0.70947529 Final line search alpha, max atom move = 1.1011659e-06 7.8125e-07 Iterations, force evaluations = 2 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10939 | 0.10939 | 0.10939 | 0.0 | 93.59 Bond | 2.093e-05 | 2.093e-05 | 2.093e-05 | 0.0 | 0.02 Kspace | 0.0032068 | 0.0032068 | 0.0032068 | 0.0 | 2.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017867 | 0.0017867 | 0.0017867 | 0.0 | 1.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9637e-05 | 1.9637e-05 | 1.9637e-05 | 0.0 | 0.02 Other | | 0.002455 | | | 2.10 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159896 ave 159896 max 159896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159896 Ave neighs/atom = 2220.7778 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) = 0.18276984 estimated absolute RMS force accuracy = 1.650946e-05 estimated relative force accuracy = 1.1465185e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 311 0.0025824302 -13.516737 -258.58938 983.31957 -655.25741 0.0060847271 -591.01969 0.0014808247 -13.516737 -258.58938 983.31957 -655.25741 0.0060847271 -591.01969 0.0014808247 334 0.002322897 -13.516736 -259.09654 989.25714 -661.82056 0.0056149037 -599.26286 -0.0006411696 -13.516736 -259.09654 989.25714 -661.82056 0.0056149037 -599.26286 -0.0006411696 Loop time of 0.153125 on 1 procs for 23 steps with 72 atoms 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.5167370911309 -13.5167364004501 -13.5167364720547 Force two-norm initial, final = 0.011541794 0.009952165 Force max component initial, final = 0.0025824302 0.002322897 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 23 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14778 | 0.14778 | 0.14778 | 0.0 | 96.51 Bond | 2.8696e-05 | 2.8696e-05 | 2.8696e-05 | 0.0 | 0.02 Kspace | 0.0010727 | 0.0010727 | 0.0010727 | 0.0 | 0.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037778 | 0.0037778 | 0.0037778 | 0.0 | 2.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004671 | | | 0.31 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159880 ave 159880 max 159880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159880 Ave neighs/atom = 2220.5556 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 = (14.9503219363232, 0.0, 0.0) Angstrom print "Relaxed b = (${xy_A}, ${dely_A}, 0.0) Angstrom" Relaxed b = (-1.12103426034157e-08, 8.60484253531883, 0.0) Angstrom print "Relaxed c = (${xz_A}, ${yz_A}, ${delz_A}) Angstrom" Relaxed c = (0.00604998930827354, 3.03685327589144e-09, 5.60247239518343) Angstrom print "Energy per atom = ${E_eV} eV/atom" Energy per atom = -13.5167364720547 eV/atom print "======================================" ====================================== print "${delx_A}" file ${resultsfile} print "${delx_A}" file output/lammps_results0.txt 14.9503219363232 print "${dely_A}" append ${resultsfile} print "${dely_A}" append output/lammps_results0.txt 8.60484253531883 print "${delz_A}" append ${resultsfile} print "${delz_A}" append output/lammps_results0.txt 5.60247239518343 print "${xy_A}" append ${resultsfile} print "${xy_A}" append output/lammps_results0.txt -1.12103426034157e-08 print "${xz_A}" append ${resultsfile} print "${xz_A}" append output/lammps_results0.txt 0.00604998930827354 print "${yz_A}" append ${resultsfile} print "${yz_A}" append output/lammps_results0.txt 3.03685327589144e-09 print "${E_eV}" append ${resultsfile} print "${E_eV}" append output/lammps_results0.txt -13.5167364720547 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) = 0.18276984 estimated absolute RMS force accuracy = 1.650946e-05 estimated relative force accuracy = 1.1465185e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Total wall time: 0:00:06