# 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_340085167281_000-and-SM_579243392924_000-1709929946/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_340085167281_000-and-SM_579243392924_000-1709929946/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 ${datafile} read_data input0.dat Reading data file ... triclinic box = (0 0 0) to (9.6894 8.3912665 4.1859) with tilt (-4.8447 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading bond labelmap ... reading atoms ... 36 atoms scanning bonds ... 1 = max bonds/atom reading bonds ... 12 bonds Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 1 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.000 seconds read_data CPU = 0.007 seconds change_box all triclinic Changing box ... WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6894 8.3912665 4.1859) with tilt (-4.8447 0 0) kim interactions fixed_types #=== BEGIN kim interactions ================================== variable kim_update equal 0 variable kim_periodic equal 1 comm_modify vel yes bond_style harmonic if "${kim_periodic} != 0" then "pair_style born/coul/long/cs 20.0 20.0" pair_style born/coul/long/cs 20.0 20.0 if "${kim_periodic} != 0" then "kspace_style ewald 1.0e-6" kspace_style ewald 1.0e-6 if "${kim_periodic} == 0" then "kspace_style none" if "${kim_periodic} == 2" then "kspace_modify slab 3.0" if "${kim_periodic} == 0" then "variable kim_cutoff equal ((lx+xy+xz)^2+(ly+yz)^2+(lz)^2)^(1/2)" if "${kim_periodic} == 0" then "pair_style born/coul/dsf/cs 0.1 20.0 ${kim_cutoff}" include /tmp/kim-shared-library-parameter-file-directory-XXXXXXaSwZua/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 ... 12 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 ... 12 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 ... 12 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 9.689399999999981361 variable ylo_orig string $(ylo) variable ylo_orig string 0 variable yhi_orig string $(yhi) variable yhi_orig string 8.3912665474289251932 variable zlo_orig string $(zlo) variable zlo_orig string 0 variable zhi_orig string $(zhi) variable zhi_orig string 4.1859000000000001762 variable xy_orig string $(xy) variable xy_orig string -4.8446999999999906805 variable xz_orig string $(xz) variable xz_orig string 0 variable yz_orig string $(yz) variable yz_orig string 0 variable minpress string 1e99 variable currscale equal 1+v_scalestep*(v_stepnum) variable stepnum loop -20 20 variable scalestep string 2.5e-4 label startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6409529999999818983 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6409529999999818983 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 9.6409529999999818983 y final 0 8.3493102146917799189 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6409529999999818983 y final 0 8.3493102146917799189 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 9.6409529999999818983 y final 0 8.3493102146917799189 z final 0 4.1649704999999999089 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6409529999999818983 y final 0 8.3493102146917799189 z final 0 4.1649704999999999089 xy final -4.8204764999999909492 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6409529999999818983 y final 0 8.3493102146917799189 z final 0 4.1649704999999999089 xy final -4.8204764999999909492 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6409529999999818983 y final 0 8.3493102146917799189 z final 0 4.1649704999999999089 xy final -4.8204764999999909492 xz final 0 yz final 0 remap Changing box ... WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.640953 8.3912665 4.1859) with tilt (-4.8447 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.640953 8.3493102 4.1859) with tilt (-4.8447 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.640953 8.3493102 4.1649705) with tilt (-4.8447 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.640953 8.3493102 4.1649705) with tilt (-4.8204765 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.640953 8.3493102 4.1649705) with tilt (-4.8204765 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.640953 8.3493102 4.1649705) with tilt (-4.8204765 0 0) run 0 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 @Article{tadmor:elliott:2011, author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker}, title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels}, journal = {{JOM}}, year = 2011, volume = 63, number = 17, pages = {17}, doi = {10.1007/s11837-011-0102-6} } - OpenKIM potential: https://openkim.org/cite/SM_579243392924_000#item-citation CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18301661 estimated absolute RMS force accuracy = 1.6651431e-05 estimated relative force accuracy = 1.1563779e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 22 ghost atom cutoff = 22 binsize = 11, bins = 2 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair born/coul/long/cs, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/tri bin: standard Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 1.6770765 -13.563236 -20393.615 -20393.615 -23614.289 -1.7398835e-09 1.4212129e-10 4.1943713e-10 -13.563236 -20393.615 -20393.615 -23614.289 -1.7398835e-09 1.4212129e-10 4.1943713e-10 Loop time of 2.274e-06 on 1 procs for 0 steps with 36 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.274e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85764 ave 85764 max 85764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85764 Ave neighs/atom = 2382.3333 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 21467.173112896634848 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 9.6433753499999816938 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6433753499999816938 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 9.6433753499999816938 y final 0 8.3514080313286367385 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6433753499999816938 y final 0 8.3514080313286367385 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 9.6433753499999816938 y final 0 8.3514080313286367385 z final 0 4.166016974999999789 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6433753499999816938 y final 0 8.3514080313286367385 z final 0 4.166016974999999789 xy final -4.8216876749999908469 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6433753499999816938 y final 0 8.3514080313286367385 z final 0 4.166016974999999789 xy final -4.8216876749999908469 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6433753499999816938 y final 0 8.3514080313286367385 z final 0 4.166016974999999789 xy final -4.8216876749999908469 xz final 0 yz final 0 remap Changing box ... WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6433753 8.3493102 4.1649705) with tilt (-4.8204765 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6433753 8.351408 4.1649705) with tilt (-4.8204765 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6433753 8.351408 4.166017) with tilt (-4.8204765 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6433753 8.351408 4.166017) with tilt (-4.8216877 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6433753 8.351408 4.166017) with tilt (-4.8216877 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6433753 8.351408 4.166017) with tilt (-4.8216877 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18301403 estimated absolute RMS force accuracy = 1.6649972e-05 estimated relative force accuracy = 1.1562766e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 1.6784394 -13.563139 -21394.1 -21394.1 -24835.972 3.6679004e-11 2.376193e-09 3.9875673e-09 -13.563139 -21394.1 -21394.1 -24835.972 3.6679004e-11 2.376193e-09 3.9875673e-09 Loop time of 9.82e-07 on 1 procs for 0 steps with 36 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.82e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85716 ave 85716 max 85716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85716 Ave neighs/atom = 2381 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*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 9.6457976999999814893 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6457976999999814893 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 9.6457976999999814893 y final 0 8.3535058479654953345 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6457976999999814893 y final 0 8.3535058479654953345 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 9.6457976999999814893 y final 0 8.3535058479654953345 z final 0 4.1670634500000005573 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6457976999999814893 y final 0 8.3535058479654953345 z final 0 4.1670634500000005573 xy final -4.8228988499999907447 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6457976999999814893 y final 0 8.3535058479654953345 z final 0 4.1670634500000005573 xy final -4.8228988499999907447 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6457976999999814893 y final 0 8.3535058479654953345 z final 0 4.1670634500000005573 xy final -4.8228988499999907447 xz final 0 yz final 0 remap Changing box ... WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6457977 8.351408 4.166017) with tilt (-4.8216877 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6457977 8.3535058 4.166017) with tilt (-4.8216877 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6457977 8.3535058 4.1670635) with tilt (-4.8216877 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6457977 8.3535058 4.1670635) with tilt (-4.8228988 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6457977 8.3535058 4.1670635) with tilt (-4.8228988 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6457977 8.3535058 4.1670635) with tilt (-4.8228988 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18301146 estimated absolute RMS force accuracy = 1.6648517e-05 estimated relative force accuracy = 1.1561755e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 1.6798059 -13.563044 -22391.36 -22391.36 -26054.225 -2.7224442e-09 2.7671084e-09 4.6090366e-09 -13.563044 -22391.36 -22391.36 -26054.225 -2.7224442e-09 2.7671084e-09 4.6090366e-09 Loop time of 9.22e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85644 ave 85644 max 85644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85644 Ave neighs/atom = 2379 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*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 9.6482200499999812848 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6482200499999812848 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 9.6482200499999812848 y final 0 8.3556036646023521541 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6482200499999812848 y final 0 8.3556036646023521541 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 9.6482200499999812848 y final 0 8.3556036646023521541 z final 0 4.1681099250000004375 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6482200499999812848 y final 0 8.3556036646023521541 z final 0 4.1681099250000004375 xy final -4.8241100249999906424 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6482200499999812848 y final 0 8.3556036646023521541 z final 0 4.1681099250000004375 xy final -4.8241100249999906424 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6482200499999812848 y final 0 8.3556036646023521541 z final 0 4.1681099250000004375 xy final -4.8241100249999906424 xz final 0 yz final 0 remap Changing box ... WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.64822 8.3535058 4.1670635) with tilt (-4.8228988 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.64822 8.3556037 4.1670635) with tilt (-4.8228988 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.64822 8.3556037 4.1681099) with tilt (-4.8228988 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.64822 8.3556037 4.1681099) with tilt (-4.82411 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.64822 8.3556037 4.1681099) with tilt (-4.82411 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.64822 8.3556037 4.1681099) with tilt (-4.82411 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18300889 estimated absolute RMS force accuracy = 1.6647064e-05 estimated relative force accuracy = 1.1560746e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 1.6811564 -13.562932 -23383.633 -23383.633 -27268.172 -3.2114687e-09 1.6918693e-09 3.0374582e-10 -13.562932 -23383.633 -23383.633 -27268.172 -3.2114687e-09 1.6918693e-09 3.0374582e-10 Loop time of 1.673e-06 on 1 procs for 0 steps with 36 atoms 239.1% 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 | | 1.673e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85524 ave 85524 max 85524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85524 Ave neighs/atom = 2375.6667 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 9.6506423999999810803 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6506423999999810803 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 9.6506423999999810803 y final 0 8.3577014812392089738 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6506423999999810803 y final 0 8.3577014812392089738 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 9.6506423999999810803 y final 0 8.3577014812392089738 z final 0 4.1691564000000003176 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6506423999999810803 y final 0 8.3577014812392089738 z final 0 4.1691564000000003176 xy final -4.8253211999999905402 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6506423999999810803 y final 0 8.3577014812392089738 z final 0 4.1691564000000003176 xy final -4.8253211999999905402 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6506423999999810803 y final 0 8.3577014812392089738 z final 0 4.1691564000000003176 xy final -4.8253211999999905402 xz final 0 yz final 0 remap Changing box ... WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6506424 8.3556037 4.1681099) with tilt (-4.82411 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6506424 8.3577015 4.1681099) with tilt (-4.82411 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6506424 8.3577015 4.1691564) with tilt (-4.82411 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6506424 8.3577015 4.1691564) with tilt (-4.8253212 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6506424 8.3577015 4.1691564) with tilt (-4.8253212 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6506424 8.3577015 4.1691564) with tilt (-4.8253212 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18300632 estimated absolute RMS force accuracy = 1.6645616e-05 estimated relative force accuracy = 1.155974e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 1.6824959 -13.562822 -24374.978 -24374.978 -28478.173 3.1819191e-10 -2.6399427e-09 -3.7927945e-09 -13.562822 -24374.978 -24374.978 -28478.173 3.1819191e-10 -2.6399427e-09 -3.7927945e-09 Loop time of 9.92e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85476 ave 85476 max 85476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85476 Ave neighs/atom = 2374.3333 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 9.6530647499999808758 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6530647499999808758 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 9.6530647499999808758 y final 0 8.3597992978760657934 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6530647499999808758 y final 0 8.3597992978760657934 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 9.6530647499999808758 y final 0 8.3597992978760657934 z final 0 4.1702028750000001978 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6530647499999808758 y final 0 8.3597992978760657934 z final 0 4.1702028750000001978 xy final -4.8265323749999904379 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6530647499999808758 y final 0 8.3597992978760657934 z final 0 4.1702028750000001978 xy final -4.8265323749999904379 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6530647499999808758 y final 0 8.3597992978760657934 z final 0 4.1702028750000001978 xy final -4.8265323749999904379 xz final 0 yz final 0 remap Changing box ... WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6530647 8.3577015 4.1691564) with tilt (-4.8253212 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6530647 8.3597993 4.1691564) with tilt (-4.8253212 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6530647 8.3597993 4.1702029) with tilt (-4.8253212 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6530647 8.3597993 4.1702029) with tilt (-4.8265324 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6530647 8.3597993 4.1702029) with tilt (-4.8265324 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6530647 8.3597993 4.1702029) with tilt (-4.8265324 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18300375 estimated absolute RMS force accuracy = 1.664417e-05 estimated relative force accuracy = 1.1558736e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 1.6838478 -13.562706 -25362.349 -25362.349 -29684.203 2.1487887e-09 3.5008245e-10 -1.3584364e-09 -13.562706 -25362.349 -25362.349 -29684.203 2.1487887e-09 3.5008245e-10 -1.3584364e-09 Loop time of 1.002e-06 on 1 procs for 0 steps with 36 atoms 299.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.002e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85428 ave 85428 max 85428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85428 Ave neighs/atom = 2373 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*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 9.6554870999999824477 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6554870999999824477 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 9.6554870999999824477 y final 0 8.3618971145129243894 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6554870999999824477 y final 0 8.3618971145129243894 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 9.6554870999999824477 y final 0 8.3618971145129243894 z final 0 4.1712493500000000779 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6554870999999824477 y final 0 8.3618971145129243894 z final 0 4.1712493500000000779 xy final -4.8277435499999912238 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6554870999999824477 y final 0 8.3618971145129243894 z final 0 4.1712493500000000779 xy final -4.8277435499999912238 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6554870999999824477 y final 0 8.3618971145129243894 z final 0 4.1712493500000000779 xy final -4.8277435499999912238 xz final 0 yz final 0 remap Changing box ... WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6554871 8.3597993 4.1702029) with tilt (-4.8265324 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6554871 8.3618971 4.1702029) with tilt (-4.8265324 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6554871 8.3618971 4.1712494) with tilt (-4.8265324 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6554871 8.3618971 4.1712494) with tilt (-4.8277435 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6554871 8.3618971 4.1712494) with tilt (-4.8277435 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6554871 8.3618971 4.1712494) with tilt (-4.8277435 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18300117 estimated absolute RMS force accuracy = 1.6642728e-05 estimated relative force accuracy = 1.1557735e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 1.6851857 -13.562593 -26346.724 -26346.724 -30887.041 -1.8093549e-09 -2.3123025e-10 -1.873368e-09 -13.562593 -26346.724 -26346.724 -30887.041 -1.8093549e-09 -2.3123025e-10 -1.873368e-09 Loop time of 1.042e-06 on 1 procs for 0 steps with 36 atoms 191.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.042e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85308 ave 85308 max 85308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85308 Ave neighs/atom = 2369.6667 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 9.6579094499999822432 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6579094499999822432 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 9.6579094499999822432 y final 0 8.363994931149781209 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6579094499999822432 y final 0 8.363994931149781209 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 9.6579094499999822432 y final 0 8.363994931149781209 z final 0 4.172295824999999958 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6579094499999822432 y final 0 8.363994931149781209 z final 0 4.172295824999999958 xy final -4.8289547249999911216 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6579094499999822432 y final 0 8.363994931149781209 z final 0 4.172295824999999958 xy final -4.8289547249999911216 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6579094499999822432 y final 0 8.363994931149781209 z final 0 4.172295824999999958 xy final -4.8289547249999911216 xz final 0 yz final 0 remap Changing box ... WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6579094 8.3618971 4.1712494) with tilt (-4.8277435 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6579094 8.3639949 4.1712494) with tilt (-4.8277435 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6579094 8.3639949 4.1722958) with tilt (-4.8277435 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6579094 8.3639949 4.1722958) with tilt (-4.8289547 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6579094 8.3639949 4.1722958) with tilt (-4.8289547 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6579094 8.3639949 4.1722958) with tilt (-4.8289547 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1829986 estimated absolute RMS force accuracy = 1.6641289e-05 estimated relative force accuracy = 1.1556735e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 1.6865206 -13.56246 -27326.651 -27326.651 -32085.387 1.3307771e-09 -1.8556767e-10 2.0631931e-09 -13.56246 -27326.651 -27326.651 -32085.387 1.3307771e-09 -1.8556767e-10 2.0631931e-09 Loop time of 1.053e-06 on 1 procs for 0 steps with 36 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 | | 1.053e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85308 ave 85308 max 85308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85308 Ave neighs/atom = 2369.6667 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 9.6603317999999820387 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6603317999999820387 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 9.6603317999999820387 y final 0 8.3660927477866380286 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6603317999999820387 y final 0 8.3660927477866380286 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 9.6603317999999820387 y final 0 8.3660927477866380286 z final 0 4.1733422999999998382 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6603317999999820387 y final 0 8.3660927477866380286 z final 0 4.1733422999999998382 xy final -4.8301658999999910193 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6603317999999820387 y final 0 8.3660927477866380286 z final 0 4.1733422999999998382 xy final -4.8301658999999910193 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6603317999999820387 y final 0 8.3660927477866380286 z final 0 4.1733422999999998382 xy final -4.8301658999999910193 xz final 0 yz final 0 remap Changing box ... WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6603318 8.3639949 4.1722958) with tilt (-4.8289547 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6603318 8.3660927 4.1722958) with tilt (-4.8289547 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6603318 8.3660927 4.1733423) with tilt (-4.8289547 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6603318 8.3660927 4.1733423) with tilt (-4.8301659 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6603318 8.3660927 4.1733423) with tilt (-4.8301659 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6603318 8.3660927 4.1733423) with tilt (-4.8301659 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18299604 estimated absolute RMS force accuracy = 1.6639853e-05 estimated relative force accuracy = 1.1555738e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 1.6878549 -13.562328 -28304.537 -28304.537 -33277.388 1.5794643e-09 4.2640923e-09 8.6186566e-09 -13.562328 -28304.537 -28304.537 -33277.388 1.5794643e-09 4.2640923e-09 8.6186566e-09 Loop time of 9.22e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85308 ave 85308 max 85308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85308 Ave neighs/atom = 2369.6667 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 9.6627541499999818342 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6627541499999818342 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 9.6627541499999818342 y final 0 8.3681905644234948483 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6627541499999818342 y final 0 8.3681905644234948483 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 9.6627541499999818342 y final 0 8.3681905644234948483 z final 0 4.1743887749999997183 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6627541499999818342 y final 0 8.3681905644234948483 z final 0 4.1743887749999997183 xy final -4.8313770749999909171 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6627541499999818342 y final 0 8.3681905644234948483 z final 0 4.1743887749999997183 xy final -4.8313770749999909171 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6627541499999818342 y final 0 8.3681905644234948483 z final 0 4.1743887749999997183 xy final -4.8313770749999909171 xz final 0 yz final 0 remap Changing box ... WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6627541 8.3660927 4.1733423) with tilt (-4.8301659 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6627541 8.3681906 4.1733423) with tilt (-4.8301659 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6627541 8.3681906 4.1743888) with tilt (-4.8301659 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6627541 8.3681906 4.1743888) with tilt (-4.8313771 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6627541 8.3681906 4.1743888) with tilt (-4.8313771 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6627541 8.3681906 4.1743888) with tilt (-4.8313771 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18299347 estimated absolute RMS force accuracy = 1.6638421e-05 estimated relative force accuracy = 1.1554744e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 1.6891793 -13.562205 -29278.821 -29278.821 -34467.041 9.5815305e-10 -4.3563594e-09 -6.9623658e-09 -13.562205 -29278.821 -29278.821 -34467.041 9.5815305e-10 -4.3563594e-09 -6.9623658e-09 Loop time of 1.453e-06 on 1 procs for 0 steps with 36 atoms 206.5% 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 | | 1.453e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85308 ave 85308 max 85308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85308 Ave neighs/atom = 2369.6667 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 9.6651764999999816297 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6651764999999816297 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 9.6651764999999816297 y final 0 8.3702883810603534442 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6651764999999816297 y final 0 8.3702883810603534442 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 9.6651764999999816297 y final 0 8.3702883810603534442 z final 0 4.1754352500000004866 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6651764999999816297 y final 0 8.3702883810603534442 z final 0 4.1754352500000004866 xy final -4.8325882499999908148 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6651764999999816297 y final 0 8.3702883810603534442 z final 0 4.1754352500000004866 xy final -4.8325882499999908148 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6651764999999816297 y final 0 8.3702883810603534442 z final 0 4.1754352500000004866 xy final -4.8325882499999908148 xz final 0 yz final 0 remap Changing box ... WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6651765 8.3681906 4.1743888) with tilt (-4.8313771 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6651765 8.3702884 4.1743888) with tilt (-4.8313771 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6651765 8.3702884 4.1754353) with tilt (-4.8313771 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6651765 8.3702884 4.1754353) with tilt (-4.8325882 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6651765 8.3702884 4.1754353) with tilt (-4.8325882 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6651765 8.3702884 4.1754353) with tilt (-4.8325882 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1829909 estimated absolute RMS force accuracy = 1.6636992e-05 estimated relative force accuracy = 1.1553751e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 1.6905011 -13.562058 -30248.994 -30248.994 -35653.252 -9.8577837e-10 1.1324258e-09 7.0593882e-10 -13.562058 -30248.994 -30248.994 -35653.252 -9.8577837e-10 1.1324258e-09 7.0593882e-10 Loop time of 1.002e-06 on 1 procs for 0 steps with 36 atoms 299.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.002e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85308 ave 85308 max 85308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85308 Ave neighs/atom = 2369.6667 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 9.6675988499999814252 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6675988499999814252 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 9.6675988499999814252 y final 0 8.3723861976972102639 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6675988499999814252 y final 0 8.3723861976972102639 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 9.6675988499999814252 y final 0 8.3723861976972102639 z final 0 4.1764817250000003668 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6675988499999814252 y final 0 8.3723861976972102639 z final 0 4.1764817250000003668 xy final -4.8337994249999907126 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6675988499999814252 y final 0 8.3723861976972102639 z final 0 4.1764817250000003668 xy final -4.8337994249999907126 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6675988499999814252 y final 0 8.3723861976972102639 z final 0 4.1764817250000003668 xy final -4.8337994249999907126 xz final 0 yz final 0 remap Changing box ... WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6675988 8.3702884 4.1754353) with tilt (-4.8325882 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6675988 8.3723862 4.1754353) with tilt (-4.8325882 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6675988 8.3723862 4.1764817) with tilt (-4.8325882 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6675988 8.3723862 4.1764817) with tilt (-4.8337994 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6675988 8.3723862 4.1764817) with tilt (-4.8337994 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6675988 8.3723862 4.1764817) with tilt (-4.8337994 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18298833 estimated absolute RMS force accuracy = 1.6635566e-05 estimated relative force accuracy = 1.1552761e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 1.6918244 -13.561914 -31218.305 -31218.305 -36835.492 -9.0265924e-10 -6.802694e-10 1.3738153e-09 -13.561914 -31218.305 -31218.305 -36835.492 -9.0265924e-10 -6.802694e-10 1.3738153e-09 Loop time of 9.32e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85308 ave 85308 max 85308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85308 Ave neighs/atom = 2369.6667 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 9.6700211999999812207 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6700211999999812207 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 9.6700211999999812207 y final 0 8.3744840143340670835 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6700211999999812207 y final 0 8.3744840143340670835 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 9.6700211999999812207 y final 0 8.3744840143340670835 z final 0 4.1775282000000002469 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6700211999999812207 y final 0 8.3744840143340670835 z final 0 4.1775282000000002469 xy final -4.8350105999999906103 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6700211999999812207 y final 0 8.3744840143340670835 z final 0 4.1775282000000002469 xy final -4.8350105999999906103 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6700211999999812207 y final 0 8.3744840143340670835 z final 0 4.1775282000000002469 xy final -4.8350105999999906103 xz final 0 yz final 0 remap Changing box ... WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6700212 8.3723862 4.1764817) with tilt (-4.8337994 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6700212 8.374484 4.1764817) with tilt (-4.8337994 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6700212 8.374484 4.1775282) with tilt (-4.8337994 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6700212 8.374484 4.1775282) with tilt (-4.8350106 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6700212 8.374484 4.1775282) with tilt (-4.8350106 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6700212 8.374484 4.1775282) with tilt (-4.8350106 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18298576 estimated absolute RMS force accuracy = 1.6634144e-05 estimated relative force accuracy = 1.1551774e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 1.6931302 -13.561769 -32184.297 -32184.297 -38015.558 2.9065959e-09 1.1533481e-09 3.12367e-09 -13.561769 -32184.297 -32184.297 -38015.558 2.9065959e-09 1.1533481e-09 3.12367e-09 Loop time of 9.62e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85260 ave 85260 max 85260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85260 Ave neighs/atom = 2368.3333 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 9.6724435499999810162 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6724435499999810162 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 9.6724435499999810162 y final 0 8.3765818309709239031 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6724435499999810162 y final 0 8.3765818309709239031 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 9.6724435499999810162 y final 0 8.3765818309709239031 z final 0 4.1785746750000001271 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6724435499999810162 y final 0 8.3765818309709239031 z final 0 4.1785746750000001271 xy final -4.8362217749999905081 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6724435499999810162 y final 0 8.3765818309709239031 z final 0 4.1785746750000001271 xy final -4.8362217749999905081 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6724435499999810162 y final 0 8.3765818309709239031 z final 0 4.1785746750000001271 xy final -4.8362217749999905081 xz final 0 yz final 0 remap Changing box ... WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6724435 8.374484 4.1775282) with tilt (-4.8350106 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6724435 8.3765818 4.1775282) with tilt (-4.8350106 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6724435 8.3765818 4.1785747) with tilt (-4.8350106 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6724435 8.3765818 4.1785747) with tilt (-4.8362218 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6724435 8.3765818 4.1785747) with tilt (-4.8362218 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6724435 8.3765818 4.1785747) with tilt (-4.8362218 0 0) run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1829832 estimated absolute RMS force accuracy = 1.6632726e-05 estimated relative force accuracy = 1.1550789e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 1.6944445 -13.561619 -33147.071 -33147.071 -39190.621 1.0128287e-09 5.3634556e-09 1.0811271e-08 -13.561619 -33147.071 -33147.071 -39190.621 1.0128287e-09 5.3634556e-09 1.0811271e-08 Loop time of 9.12e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85248 ave 85248 max 85248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85248 Ave neighs/atom = 2368 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*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 9.674865899999982588 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.674865899999982588 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 9.674865899999982588 y final 0 8.3786796476077824991 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.674865899999982588 y final 0 8.3786796476077824991 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 9.674865899999982588 y final 0 8.3786796476077824991 z final 0 4.1796211500000000072 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.674865899999982588 y final 0 8.3786796476077824991 z final 0 4.1796211500000000072 xy final -4.837432949999991294 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.674865899999982588 y final 0 8.3786796476077824991 z final 0 4.1796211500000000072 xy final -4.837432949999991294 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.674865899999982588 y final 0 8.3786796476077824991 z final 0 4.1796211500000000072 xy final -4.837432949999991294 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (9.6748659 8.3765818 4.1785747) with tilt (-4.8362218 0 0) triclinic box = (0 0 0) to (9.6748659 8.3786796 4.1785747) with tilt (-4.8362218 0 0) triclinic box = (0 0 0) to (9.6748659 8.3786796 4.1796212) with tilt (-4.8362218 0 0) triclinic box = (0 0 0) to (9.6748659 8.3786796 4.1796212) with tilt (-4.8374329 0 0) triclinic box = (0 0 0) to (9.6748659 8.3786796 4.1796212) with tilt (-4.8374329 0 0) triclinic box = (0 0 0) to (9.6748659 8.3786796 4.1796212) with tilt (-4.8374329 0 0) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18298063 estimated absolute RMS force accuracy = 1.6631311e-05 estimated relative force accuracy = 1.1549806e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 WARNING: Too many warnings: 107 vs 100. All future warnings will be suppressed (src/thermo.cpp:472) 0 1.6957514 -13.561457 -34105.424 -34105.424 -40360.88 -2.5344683e-09 3.0218763e-09 5.0530491e-09 -13.561457 -34105.424 -34105.424 -40360.88 -2.5344683e-09 3.0218763e-09 5.0530491e-09 Loop time of 9.71e-07 on 1 procs for 0 steps with 36 atoms 309.0% 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 | | 9.71e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85104 ave 85104 max 85104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85104 Ave neighs/atom = 2364 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*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 9.6772882499999823835 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6772882499999823835 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 9.6772882499999823835 y final 0 8.3807774642446393187 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6772882499999823835 y final 0 8.3807774642446393187 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 9.6772882499999823835 y final 0 8.3807774642446393187 z final 0 4.1806676249999998873 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6772882499999823835 y final 0 8.3807774642446393187 z final 0 4.1806676249999998873 xy final -4.8386441249999911918 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6772882499999823835 y final 0 8.3807774642446393187 z final 0 4.1806676249999998873 xy final -4.8386441249999911918 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6772882499999823835 y final 0 8.3807774642446393187 z final 0 4.1806676249999998873 xy final -4.8386441249999911918 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (9.6772882 8.3786796 4.1796212) with tilt (-4.8374329 0 0) triclinic box = (0 0 0) to (9.6772882 8.3807775 4.1796212) with tilt (-4.8374329 0 0) triclinic box = (0 0 0) to (9.6772882 8.3807775 4.1806676) with tilt (-4.8374329 0 0) triclinic box = (0 0 0) to (9.6772882 8.3807775 4.1806676) with tilt (-4.8386441 0 0) triclinic box = (0 0 0) to (9.6772882 8.3807775 4.1806676) with tilt (-4.8386441 0 0) triclinic box = (0 0 0) to (9.6772882 8.3807775 4.1806676) with tilt (-4.8386441 0 0) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18297807 estimated absolute RMS force accuracy = 1.66299e-05 estimated relative force accuracy = 1.1548826e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 2 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 1.697053 -13.561293 -35061.337 -35061.337 -41527.743 -9.2600658e-10 6.500521e-10 2.9754438e-10 -13.561293 -35061.337 -35061.337 -41527.743 -9.2600658e-10 6.500521e-10 2.9754438e-10 Loop time of 1.313e-06 on 1 procs for 0 steps with 36 atoms 228.5% 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 | | 1.313e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85008 ave 85008 max 85008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85008 Ave neighs/atom = 2361.3333 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 9.679710599999982179 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.679710599999982179 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 9.679710599999982179 y final 0 8.3828752808814961384 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.679710599999982179 y final 0 8.3828752808814961384 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 9.679710599999982179 y final 0 8.3828752808814961384 z final 0 4.1817140999999997675 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.679710599999982179 y final 0 8.3828752808814961384 z final 0 4.1817140999999997675 xy final -4.8398552999999910895 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.679710599999982179 y final 0 8.3828752808814961384 z final 0 4.1817140999999997675 xy final -4.8398552999999910895 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.679710599999982179 y final 0 8.3828752808814961384 z final 0 4.1817140999999997675 xy final -4.8398552999999910895 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (9.6797106 8.3807775 4.1806676) with tilt (-4.8386441 0 0) triclinic box = (0 0 0) to (9.6797106 8.3828753 4.1806676) with tilt (-4.8386441 0 0) triclinic box = (0 0 0) to (9.6797106 8.3828753 4.1817141) with tilt (-4.8386441 0 0) triclinic box = (0 0 0) to (9.6797106 8.3828753 4.1817141) with tilt (-4.8398553 0 0) triclinic box = (0 0 0) to (9.6797106 8.3828753 4.1817141) with tilt (-4.8398553 0 0) triclinic box = (0 0 0) to (9.6797106 8.3828753 4.1817141) with tilt (-4.8398553 0 0) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1829755 estimated absolute RMS force accuracy = 1.6628492e-05 estimated relative force accuracy = 1.1547848e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 1.6983462 -13.561131 -36014.947 -36014.947 -42691.394 -2.4130462e-09 -2.5262721e-09 -6.4008284e-09 -13.561131 -36014.947 -36014.947 -42691.394 -2.4130462e-09 -2.5262721e-09 -6.4008284e-09 Loop time of 1.312e-06 on 1 procs for 0 steps with 36 atoms 152.4% 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 | | 1.312e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84936 ave 84936 max 84936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84936 Ave neighs/atom = 2359.3333 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 9.6821329499999819745 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6821329499999819745 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 9.6821329499999819745 y final 0 8.384973097518352958 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6821329499999819745 y final 0 8.384973097518352958 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 9.6821329499999819745 y final 0 8.384973097518352958 z final 0 4.1827605749999996476 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6821329499999819745 y final 0 8.384973097518352958 z final 0 4.1827605749999996476 xy final -4.8410664749999909873 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6821329499999819745 y final 0 8.384973097518352958 z final 0 4.1827605749999996476 xy final -4.8410664749999909873 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6821329499999819745 y final 0 8.384973097518352958 z final 0 4.1827605749999996476 xy final -4.8410664749999909873 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (9.6821329 8.3828753 4.1817141) with tilt (-4.8398553 0 0) triclinic box = (0 0 0) to (9.6821329 8.3849731 4.1817141) with tilt (-4.8398553 0 0) triclinic box = (0 0 0) to (9.6821329 8.3849731 4.1827606) with tilt (-4.8398553 0 0) triclinic box = (0 0 0) to (9.6821329 8.3849731 4.1827606) with tilt (-4.8410665 0 0) triclinic box = (0 0 0) to (9.6821329 8.3849731 4.1827606) with tilt (-4.8410665 0 0) triclinic box = (0 0 0) to (9.6821329 8.3849731 4.1827606) with tilt (-4.8410665 0 0) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18297294 estimated absolute RMS force accuracy = 1.6627088e-05 estimated relative force accuracy = 1.1546873e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 1.6996452 -13.560958 -36964.632 -36964.632 -43852.193 -1.0081714e-09 -6.7538983e-10 -5.7150221e-10 -13.560958 -36964.632 -36964.632 -43852.193 -1.0081714e-09 -6.7538983e-10 -5.7150221e-10 Loop time of 9.62e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84912 ave 84912 max 84912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84912 Ave neighs/atom = 2358.6667 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 9.68455529999998177 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.68455529999998177 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 9.68455529999998177 y final 0 8.387070914155211554 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.68455529999998177 y final 0 8.387070914155211554 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 9.68455529999998177 y final 0 8.387070914155211554 z final 0 4.1838070500000004159 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.68455529999998177 y final 0 8.387070914155211554 z final 0 4.1838070500000004159 xy final -4.842277649999990885 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.68455529999998177 y final 0 8.387070914155211554 z final 0 4.1838070500000004159 xy final -4.842277649999990885 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.68455529999998177 y final 0 8.387070914155211554 z final 0 4.1838070500000004159 xy final -4.842277649999990885 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (9.6845553 8.3849731 4.1827606) with tilt (-4.8410665 0 0) triclinic box = (0 0 0) to (9.6845553 8.3870709 4.1827606) with tilt (-4.8410665 0 0) triclinic box = (0 0 0) to (9.6845553 8.3870709 4.1838071) with tilt (-4.8410665 0 0) triclinic box = (0 0 0) to (9.6845553 8.3870709 4.1838071) with tilt (-4.8422776 0 0) triclinic box = (0 0 0) to (9.6845553 8.3870709 4.1838071) with tilt (-4.8422776 0 0) triclinic box = (0 0 0) to (9.6845553 8.3870709 4.1838071) with tilt (-4.8422776 0 0) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18297037 estimated absolute RMS force accuracy = 1.6625687e-05 estimated relative force accuracy = 1.1545901e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 1.700932 -13.56078 -37910.886 -37910.886 -45009.099 -1.1917342e-09 2.4578247e-09 3.078619e-09 -13.56078 -37910.886 -37910.886 -45009.099 -1.1917342e-09 2.4578247e-09 3.078619e-09 Loop time of 9.92e-07 on 1 procs for 0 steps with 36 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.92e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84672 ave 84672 max 84672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84672 Ave neighs/atom = 2352 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*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 9.6869776499999815655 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6869776499999815655 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 9.6869776499999815655 y final 0 8.3891687307920683736 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6869776499999815655 y final 0 8.3891687307920683736 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 9.6869776499999815655 y final 0 8.3891687307920683736 z final 0 4.1848535250000002961 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6869776499999815655 y final 0 8.3891687307920683736 z final 0 4.1848535250000002961 xy final -4.8434888249999907828 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6869776499999815655 y final 0 8.3891687307920683736 z final 0 4.1848535250000002961 xy final -4.8434888249999907828 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6869776499999815655 y final 0 8.3891687307920683736 z final 0 4.1848535250000002961 xy final -4.8434888249999907828 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (9.6869776 8.3870709 4.1838071) with tilt (-4.8422776 0 0) triclinic box = (0 0 0) to (9.6869776 8.3891687 4.1838071) with tilt (-4.8422776 0 0) triclinic box = (0 0 0) to (9.6869776 8.3891687 4.1848535) with tilt (-4.8422776 0 0) triclinic box = (0 0 0) to (9.6869776 8.3891687 4.1848535) with tilt (-4.8434888 0 0) triclinic box = (0 0 0) to (9.6869776 8.3891687 4.1848535) with tilt (-4.8434888 0 0) triclinic box = (0 0 0) to (9.6869776 8.3891687 4.1848535) with tilt (-4.8434888 0 0) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18296781 estimated absolute RMS force accuracy = 1.662429e-05 estimated relative force accuracy = 1.1544931e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 1.7022145 -13.5606 -38854.755 -38854.755 -46161.498 -1.4023753e-09 9.196577e-10 1.3024164e-09 -13.5606 -38854.755 -38854.755 -46161.498 -1.4023753e-09 9.196577e-10 1.3024164e-09 Loop time of 1.012e-06 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84528 ave 84528 max 84528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84528 Ave neighs/atom = 2348 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*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 9.689399999999981361 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.689399999999981361 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 9.689399999999981361 y final 0 8.3912665474289251932 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.689399999999981361 y final 0 8.3912665474289251932 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 9.689399999999981361 y final 0 8.3912665474289251932 z final 0 4.1859000000000001762 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.689399999999981361 y final 0 8.3912665474289251932 z final 0 4.1859000000000001762 xy final -4.8446999999999906805 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.689399999999981361 y final 0 8.3912665474289251932 z final 0 4.1859000000000001762 xy final -4.8446999999999906805 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.689399999999981361 y final 0 8.3912665474289251932 z final 0 4.1859000000000001762 xy final -4.8446999999999906805 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (9.6894 8.3891687 4.1848535) with tilt (-4.8434888 0 0) triclinic box = (0 0 0) to (9.6894 8.3912665 4.1848535) with tilt (-4.8434888 0 0) triclinic box = (0 0 0) to (9.6894 8.3912665 4.1859) with tilt (-4.8434888 0 0) triclinic box = (0 0 0) to (9.6894 8.3912665 4.1859) with tilt (-4.8447 0 0) triclinic box = (0 0 0) to (9.6894 8.3912665 4.1859) with tilt (-4.8447 0 0) triclinic box = (0 0 0) to (9.6894 8.3912665 4.1859) with tilt (-4.8447 0 0) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18296525 estimated absolute RMS force accuracy = 1.6622897e-05 estimated relative force accuracy = 1.1543963e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 1.7034929 -13.560421 -39796.299 -39796.299 -47311.178 -3.8885596e-09 -3.2536619e-10 -1.6248222e-11 -13.560421 -39796.299 -39796.299 -47311.178 -3.8885596e-09 -3.2536619e-10 -1.6248222e-11 Loop time of 1.002e-06 on 1 procs for 0 steps with 36 atoms 898.2% 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 | | 1.002e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84264 ave 84264 max 84264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84264 Ave neighs/atom = 2340.6667 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 9.6918223499999829329 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6918223499999829329 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 9.6918223499999829329 y final 0 8.3933643640657837892 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6918223499999829329 y final 0 8.3933643640657837892 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 9.6918223499999829329 y final 0 8.3933643640657837892 z final 0 4.1869464750000009445 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6918223499999829329 y final 0 8.3933643640657837892 z final 0 4.1869464750000009445 xy final -4.8459111749999914664 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6918223499999829329 y final 0 8.3933643640657837892 z final 0 4.1869464750000009445 xy final -4.8459111749999914664 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6918223499999829329 y final 0 8.3933643640657837892 z final 0 4.1869464750000009445 xy final -4.8459111749999914664 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (9.6918223 8.3912665 4.1859) with tilt (-4.8447 0 0) triclinic box = (0 0 0) to (9.6918223 8.3933644 4.1859) with tilt (-4.8447 0 0) triclinic box = (0 0 0) to (9.6918223 8.3933644 4.1869465) with tilt (-4.8447 0 0) triclinic box = (0 0 0) to (9.6918223 8.3933644 4.1869465) with tilt (-4.8459112 0 0) triclinic box = (0 0 0) to (9.6918223 8.3933644 4.1869465) with tilt (-4.8459112 0 0) triclinic box = (0 0 0) to (9.6918223 8.3933644 4.1869465) with tilt (-4.8459112 0 0) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18296269 estimated absolute RMS force accuracy = 1.6621507e-05 estimated relative force accuracy = 1.1542998e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 1.7047703 -13.560224 -40732.701 -40732.701 -48456.605 -1.3671108e-09 1.3485135e-09 9.0345243e-10 -13.560224 -40732.701 -40732.701 -48456.605 -1.3671108e-09 1.3485135e-09 9.0345243e-10 Loop time of 9.42e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84216 ave 84216 max 84216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84216 Ave neighs/atom = 2339.3333 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 9.694244699999980952 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.694244699999980952 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 9.694244699999980952 y final 0 8.3954621807026388325 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.694244699999980952 y final 0 8.3954621807026388325 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 9.694244699999980952 y final 0 8.3954621807026388325 z final 0 4.1879929499999999365 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.694244699999980952 y final 0 8.3954621807026388325 z final 0 4.1879929499999999365 xy final -4.847122349999990476 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.694244699999980952 y final 0 8.3954621807026388325 z final 0 4.1879929499999999365 xy final -4.847122349999990476 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.694244699999980952 y final 0 8.3954621807026388325 z final 0 4.1879929499999999365 xy final -4.847122349999990476 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (9.6942447 8.3933644 4.1869465) with tilt (-4.8459112 0 0) triclinic box = (0 0 0) to (9.6942447 8.3954622 4.1869465) with tilt (-4.8459112 0 0) triclinic box = (0 0 0) to (9.6942447 8.3954622 4.1879929) with tilt (-4.8459112 0 0) triclinic box = (0 0 0) to (9.6942447 8.3954622 4.1879929) with tilt (-4.8471223 0 0) triclinic box = (0 0 0) to (9.6942447 8.3954622 4.1879929) with tilt (-4.8471223 0 0) triclinic box = (0 0 0) to (9.6942447 8.3954622 4.1879929) with tilt (-4.8471223 0 0) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18296013 estimated absolute RMS force accuracy = 1.6620122e-05 estimated relative force accuracy = 1.1542036e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 1.7060405 -13.560031 -41667.94 -41667.94 -49598.019 -7.7316311e-10 -9.8749267e-10 -2.2475214e-09 -13.560031 -41667.94 -41667.94 -49598.019 -7.7316311e-10 -9.8749267e-10 -2.2475214e-09 Loop time of 9.11e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84216 ave 84216 max 84216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84216 Ave neighs/atom = 2339.3333 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 9.6966670499999807475 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6966670499999807475 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 9.6966670499999807475 y final 0 8.3975599973394974285 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6966670499999807475 y final 0 8.3975599973394974285 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 9.6966670499999807475 y final 0 8.3975599973394974285 z final 0 4.1890394250000007048 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6966670499999807475 y final 0 8.3975599973394974285 z final 0 4.1890394250000007048 xy final -4.8483335249999903738 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6966670499999807475 y final 0 8.3975599973394974285 z final 0 4.1890394250000007048 xy final -4.8483335249999903738 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.6966670499999807475 y final 0 8.3975599973394974285 z final 0 4.1890394250000007048 xy final -4.8483335249999903738 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (9.696667 8.3954622 4.1879929) with tilt (-4.8471223 0 0) triclinic box = (0 0 0) to (9.696667 8.39756 4.1879929) with tilt (-4.8471223 0 0) triclinic box = (0 0 0) to (9.696667 8.39756 4.1890394) with tilt (-4.8471223 0 0) triclinic box = (0 0 0) to (9.696667 8.39756 4.1890394) with tilt (-4.8483335 0 0) triclinic box = (0 0 0) to (9.696667 8.39756 4.1890394) with tilt (-4.8483335 0 0) triclinic box = (0 0 0) to (9.696667 8.39756 4.1890394) with tilt (-4.8483335 0 0) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18295756 estimated absolute RMS force accuracy = 1.661874e-05 estimated relative force accuracy = 1.1541076e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 1.7073072 -13.559838 -42599.93 -42599.93 -50736.44 -9.6294793e-10 -6.8034831e-10 -1.8715711e-09 -13.559838 -42599.93 -42599.93 -50736.44 -9.6294793e-10 -6.8034831e-10 -1.8715711e-09 Loop time of 1.803e-06 on 1 procs for 0 steps with 36 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.803e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84144 ave 84144 max 84144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84144 Ave neighs/atom = 2337.3333 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 9.699089399999980543 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.699089399999980543 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 9.699089399999980543 y final 0 8.3996578139763524717 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.699089399999980543 y final 0 8.3996578139763524717 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 9.699089399999980543 y final 0 8.3996578139763524717 z final 0 4.1900858999999996968 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.699089399999980543 y final 0 8.3996578139763524717 z final 0 4.1900858999999996968 xy final -4.8495446999999902715 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.699089399999980543 y final 0 8.3996578139763524717 z final 0 4.1900858999999996968 xy final -4.8495446999999902715 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.699089399999980543 y final 0 8.3996578139763524717 z final 0 4.1900858999999996968 xy final -4.8495446999999902715 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (9.6990894 8.39756 4.1890394) with tilt (-4.8483335 0 0) triclinic box = (0 0 0) to (9.6990894 8.3996578 4.1890394) with tilt (-4.8483335 0 0) triclinic box = (0 0 0) to (9.6990894 8.3996578 4.1900859) with tilt (-4.8483335 0 0) triclinic box = (0 0 0) to (9.6990894 8.3996578 4.1900859) with tilt (-4.8495447 0 0) triclinic box = (0 0 0) to (9.6990894 8.3996578 4.1900859) with tilt (-4.8495447 0 0) triclinic box = (0 0 0) to (9.6990894 8.3996578 4.1900859) with tilt (-4.8495447 0 0) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.182955 estimated absolute RMS force accuracy = 1.6617362e-05 estimated relative force accuracy = 1.1540119e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 1.7085679 -13.559629 -43527.911 -43527.911 -51870.064 -2.5244063e-09 2.951543e-09 5.2697756e-09 -13.559629 -43527.911 -43527.911 -51870.064 -2.5244063e-09 2.951543e-09 5.2697756e-09 Loop time of 8.31e-07 on 1 procs for 0 steps with 36 atoms 120.3% 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 | | 8.31e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84132 ave 84132 max 84132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84132 Ave neighs/atom = 2337 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*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 9.7015117499999803385 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7015117499999803385 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 9.7015117499999803385 y final 0 8.4017556306132110677 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7015117499999803385 y final 0 8.4017556306132110677 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 9.7015117499999803385 y final 0 8.4017556306132110677 z final 0 4.1911323750000004651 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7015117499999803385 y final 0 8.4017556306132110677 z final 0 4.1911323750000004651 xy final -4.8507558749999901693 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7015117499999803385 y final 0 8.4017556306132110677 z final 0 4.1911323750000004651 xy final -4.8507558749999901693 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7015117499999803385 y final 0 8.4017556306132110677 z final 0 4.1911323750000004651 xy final -4.8507558749999901693 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (9.7015117 8.3996578 4.1900859) with tilt (-4.8495447 0 0) triclinic box = (0 0 0) to (9.7015117 8.4017556 4.1900859) with tilt (-4.8495447 0 0) triclinic box = (0 0 0) to (9.7015117 8.4017556 4.1911324) with tilt (-4.8495447 0 0) triclinic box = (0 0 0) to (9.7015117 8.4017556 4.1911324) with tilt (-4.8507559 0 0) triclinic box = (0 0 0) to (9.7015117 8.4017556 4.1911324) with tilt (-4.8507559 0 0) triclinic box = (0 0 0) to (9.7015117 8.4017556 4.1911324) with tilt (-4.8507559 0 0) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18295245 estimated absolute RMS force accuracy = 1.6615987e-05 estimated relative force accuracy = 1.1539164e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 1.7098309 -13.559425 -44453.959 -44453.959 -53001.293 -9.1943557e-10 5.6363744e-10 2.4743076e-09 -13.559425 -44453.959 -44453.959 -53001.293 -9.1943557e-10 5.6363744e-10 2.4743076e-09 Loop time of 9.72e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84132 ave 84132 max 84132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84132 Ave neighs/atom = 2337 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*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 9.7039340999999819104 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7039340999999819104 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 9.7039340999999819104 y final 0 8.4038534472500696637 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7039340999999819104 y final 0 8.4038534472500696637 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 9.7039340999999819104 y final 0 8.4038534472500696637 z final 0 4.1921788500000003452 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7039340999999819104 y final 0 8.4038534472500696637 z final 0 4.1921788500000003452 xy final -4.8519670499999909552 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7039340999999819104 y final 0 8.4038534472500696637 z final 0 4.1921788500000003452 xy final -4.8519670499999909552 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7039340999999819104 y final 0 8.4038534472500696637 z final 0 4.1921788500000003452 xy final -4.8519670499999909552 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (9.7039341 8.4017556 4.1911324) with tilt (-4.8507559 0 0) triclinic box = (0 0 0) to (9.7039341 8.4038534 4.1911324) with tilt (-4.8507559 0 0) triclinic box = (0 0 0) to (9.7039341 8.4038534 4.1921789) with tilt (-4.8507559 0 0) triclinic box = (0 0 0) to (9.7039341 8.4038534 4.1921789) with tilt (-4.851967 0 0) triclinic box = (0 0 0) to (9.7039341 8.4038534 4.1921789) with tilt (-4.851967 0 0) triclinic box = (0 0 0) to (9.7039341 8.4038534 4.1921789) with tilt (-4.851967 0 0) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18294989 estimated absolute RMS force accuracy = 1.6614617e-05 estimated relative force accuracy = 1.1538213e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 1.7110837 -13.559211 -45375.226 -45375.226 -54125.328 -3.2623817e-09 -2.3881152e-09 -2.0719274e-09 -13.559211 -45375.226 -45375.226 -54125.328 -3.2623817e-09 -2.3881152e-09 -2.0719274e-09 Loop time of 9.32e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84084 ave 84084 max 84084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84084 Ave neighs/atom = 2335.6667 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 9.7063564499999799295 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7063564499999799295 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 9.7063564499999799295 y final 0 8.405951263886924707 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7063564499999799295 y final 0 8.405951263886924707 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 9.7063564499999799295 y final 0 8.405951263886924707 z final 0 4.1932253250000002254 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7063564499999799295 y final 0 8.405951263886924707 z final 0 4.1932253250000002254 xy final -4.8531782249999899648 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7063564499999799295 y final 0 8.405951263886924707 z final 0 4.1932253250000002254 xy final -4.8531782249999899648 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7063564499999799295 y final 0 8.405951263886924707 z final 0 4.1932253250000002254 xy final -4.8531782249999899648 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (9.7063564 8.4038534 4.1921789) with tilt (-4.851967 0 0) triclinic box = (0 0 0) to (9.7063564 8.4059513 4.1921789) with tilt (-4.851967 0 0) triclinic box = (0 0 0) to (9.7063564 8.4059513 4.1932253) with tilt (-4.851967 0 0) triclinic box = (0 0 0) to (9.7063564 8.4059513 4.1932253) with tilt (-4.8531782 0 0) triclinic box = (0 0 0) to (9.7063564 8.4059513 4.1932253) with tilt (-4.8531782 0 0) triclinic box = (0 0 0) to (9.7063564 8.4059513 4.1932253) with tilt (-4.8531782 0 0) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18294733 estimated absolute RMS force accuracy = 1.661325e-05 estimated relative force accuracy = 1.1537264e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 1.7123293 -13.558991 -46294.065 -46294.065 -55248.037 -3.1302466e-09 -2.2035547e-09 -2.9947183e-09 -13.558991 -46294.065 -46294.065 -55248.037 -3.1302466e-09 -2.2035547e-09 -2.9947183e-09 Loop time of 9.32e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83988 ave 83988 max 83988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83988 Ave neighs/atom = 2333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*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 9.7087787999999815014 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7087787999999815014 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 9.7087787999999815014 y final 0 8.408049080523783303 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7087787999999815014 y final 0 8.408049080523783303 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 9.7087787999999815014 y final 0 8.408049080523783303 z final 0 4.1942718000000001055 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7087787999999815014 y final 0 8.408049080523783303 z final 0 4.1942718000000001055 xy final -4.8543893999999907507 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7087787999999815014 y final 0 8.408049080523783303 z final 0 4.1942718000000001055 xy final -4.8543893999999907507 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7087787999999815014 y final 0 8.408049080523783303 z final 0 4.1942718000000001055 xy final -4.8543893999999907507 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (9.7087788 8.4059513 4.1932253) with tilt (-4.8531782 0 0) triclinic box = (0 0 0) to (9.7087788 8.4080491 4.1932253) with tilt (-4.8531782 0 0) triclinic box = (0 0 0) to (9.7087788 8.4080491 4.1942718) with tilt (-4.8531782 0 0) triclinic box = (0 0 0) to (9.7087788 8.4080491 4.1942718) with tilt (-4.8543894 0 0) triclinic box = (0 0 0) to (9.7087788 8.4080491 4.1942718) with tilt (-4.8543894 0 0) triclinic box = (0 0 0) to (9.7087788 8.4080491 4.1942718) with tilt (-4.8543894 0 0) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18294477 estimated absolute RMS force accuracy = 1.6611888e-05 estimated relative force accuracy = 1.1536318e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 1.7135746 -13.558772 -47211.378 -47211.378 -56367.927 -2.4814616e-09 -3.1664105e-09 -2.5400043e-09 -13.558772 -47211.378 -47211.378 -56367.927 -2.4814616e-09 -3.1664105e-09 -2.5400043e-09 Loop time of 1.022e-06 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83988 ave 83988 max 83988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83988 Ave neighs/atom = 2333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*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 9.7112011499999812969 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7112011499999812969 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 9.7112011499999812969 y final 0 8.4101468971606401226 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7112011499999812969 y final 0 8.4101468971606401226 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 9.7112011499999812969 y final 0 8.4101468971606401226 z final 0 4.1953182750000008738 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7112011499999812969 y final 0 8.4101468971606401226 z final 0 4.1953182750000008738 xy final -4.8556005749999906485 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7112011499999812969 y final 0 8.4101468971606401226 z final 0 4.1953182750000008738 xy final -4.8556005749999906485 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7112011499999812969 y final 0 8.4101468971606401226 z final 0 4.1953182750000008738 xy final -4.8556005749999906485 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (9.7112011 8.4080491 4.1942718) with tilt (-4.8543894 0 0) triclinic box = (0 0 0) to (9.7112011 8.4101469 4.1942718) with tilt (-4.8543894 0 0) triclinic box = (0 0 0) to (9.7112011 8.4101469 4.1953183) with tilt (-4.8543894 0 0) triclinic box = (0 0 0) to (9.7112011 8.4101469 4.1953183) with tilt (-4.8556006 0 0) triclinic box = (0 0 0) to (9.7112011 8.4101469 4.1953183) with tilt (-4.8556006 0 0) triclinic box = (0 0 0) to (9.7112011 8.4101469 4.1953183) with tilt (-4.8556006 0 0) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18294221 estimated absolute RMS force accuracy = 1.6610529e-05 estimated relative force accuracy = 1.1535374e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 1.7148171 -13.558549 -48124.342 -48124.342 -57483.644 -1.5725955e-09 6.5976729e-10 1.6416133e-09 -13.558549 -48124.342 -48124.342 -57483.644 -1.5725955e-09 6.5976729e-10 1.6416133e-09 Loop time of 1.011e-06 on 1 procs for 0 steps with 36 atoms 296.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.011e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83976 ave 83976 max 83976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83976 Ave neighs/atom = 2332.6667 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 9.7136234999999810924 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7136234999999810924 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 9.7136234999999810924 y final 0 8.4122447137974969422 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7136234999999810924 y final 0 8.4122447137974969422 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 9.7136234999999810924 y final 0 8.4122447137974969422 z final 0 4.1963647499999998658 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7136234999999810924 y final 0 8.4122447137974969422 z final 0 4.1963647499999998658 xy final -4.8568117499999905462 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7136234999999810924 y final 0 8.4122447137974969422 z final 0 4.1963647499999998658 xy final -4.8568117499999905462 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7136234999999810924 y final 0 8.4122447137974969422 z final 0 4.1963647499999998658 xy final -4.8568117499999905462 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (9.7136235 8.4101469 4.1953183) with tilt (-4.8556006 0 0) triclinic box = (0 0 0) to (9.7136235 8.4122447 4.1953183) with tilt (-4.8556006 0 0) triclinic box = (0 0 0) to (9.7136235 8.4122447 4.1963647) with tilt (-4.8556006 0 0) triclinic box = (0 0 0) to (9.7136235 8.4122447 4.1963647) with tilt (-4.8568117 0 0) triclinic box = (0 0 0) to (9.7136235 8.4122447 4.1963647) with tilt (-4.8568117 0 0) triclinic box = (0 0 0) to (9.7136235 8.4122447 4.1963647) with tilt (-4.8568117 0 0) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18293966 estimated absolute RMS force accuracy = 1.6609175e-05 estimated relative force accuracy = 1.1534433e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 1.7160569 -13.558313 -49034.26 -49034.26 -58594.519 -1.3331078e-09 -2.0226671e-09 -1.064267e-09 -13.558313 -49034.26 -49034.26 -58594.519 -1.3331078e-09 -2.0226671e-09 -1.064267e-09 Loop time of 7.81e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83928 ave 83928 max 83928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83928 Ave neighs/atom = 2331.3333 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 9.7160458499999808879 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7160458499999808879 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 9.7160458499999808879 y final 0 8.4143425304343555382 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7160458499999808879 y final 0 8.4143425304343555382 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 9.7160458499999808879 y final 0 8.4143425304343555382 z final 0 4.1974112250000006341 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7160458499999808879 y final 0 8.4143425304343555382 z final 0 4.1974112250000006341 xy final -4.858022924999990444 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7160458499999808879 y final 0 8.4143425304343555382 z final 0 4.1974112250000006341 xy final -4.858022924999990444 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7160458499999808879 y final 0 8.4143425304343555382 z final 0 4.1974112250000006341 xy final -4.858022924999990444 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (9.7160458 8.4122447 4.1963647) with tilt (-4.8568117 0 0) triclinic box = (0 0 0) to (9.7160458 8.4143425 4.1963647) with tilt (-4.8568117 0 0) triclinic box = (0 0 0) to (9.7160458 8.4143425 4.1974112) with tilt (-4.8568117 0 0) triclinic box = (0 0 0) to (9.7160458 8.4143425 4.1974112) with tilt (-4.8580229 0 0) triclinic box = (0 0 0) to (9.7160458 8.4143425 4.1974112) with tilt (-4.8580229 0 0) triclinic box = (0 0 0) to (9.7160458 8.4143425 4.1974112) with tilt (-4.8580229 0 0) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1829371 estimated absolute RMS force accuracy = 1.6607824e-05 estimated relative force accuracy = 1.1533496e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 1.7172847 -13.558084 -49942.704 -49942.704 -59703.857 -1.9460948e-09 -1.7780806e-09 -3.7300078e-09 -13.558084 -49942.704 -49942.704 -59703.857 -1.9460948e-09 -1.7780806e-09 -3.7300078e-09 Loop time of 8.42e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83928 ave 83928 max 83928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83928 Ave neighs/atom = 2331.3333 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 9.7184681999999806834 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7184681999999806834 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 9.7184681999999806834 y final 0 8.4164403470712105815 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7184681999999806834 y final 0 8.4164403470712105815 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 9.7184681999999806834 y final 0 8.4164403470712105815 z final 0 4.1984576999999996261 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7184681999999806834 y final 0 8.4164403470712105815 z final 0 4.1984576999999996261 xy final -4.8592340999999903417 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7184681999999806834 y final 0 8.4164403470712105815 z final 0 4.1984576999999996261 xy final -4.8592340999999903417 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7184681999999806834 y final 0 8.4164403470712105815 z final 0 4.1984576999999996261 xy final -4.8592340999999903417 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (9.7184682 8.4143425 4.1974112) with tilt (-4.8580229 0 0) triclinic box = (0 0 0) to (9.7184682 8.4164403 4.1974112) with tilt (-4.8580229 0 0) triclinic box = (0 0 0) to (9.7184682 8.4164403 4.1984577) with tilt (-4.8580229 0 0) triclinic box = (0 0 0) to (9.7184682 8.4164403 4.1984577) with tilt (-4.8592341 0 0) triclinic box = (0 0 0) to (9.7184682 8.4164403 4.1984577) with tilt (-4.8592341 0 0) triclinic box = (0 0 0) to (9.7184682 8.4164403 4.1984577) with tilt (-4.8592341 0 0) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18293455 estimated absolute RMS force accuracy = 1.6606478e-05 estimated relative force accuracy = 1.1532561e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 1.7185155 -13.557845 -50846.724 -50846.724 -60807.329 -3.6971351e-10 -2.6245161e-09 -6.0054974e-09 -13.557845 -50846.724 -50846.724 -60807.329 -3.6971351e-10 -2.6245161e-09 -6.0054974e-09 Loop time of 8.81e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83928 ave 83928 max 83928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83928 Ave neighs/atom = 2331.3333 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 9.7208905499999804789 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7208905499999804789 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 9.7208905499999804789 y final 0 8.4185381637080691775 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7208905499999804789 y final 0 8.4185381637080691775 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 9.7208905499999804789 y final 0 8.4185381637080691775 z final 0 4.1995041750000003944 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7208905499999804789 y final 0 8.4185381637080691775 z final 0 4.1995041750000003944 xy final -4.8604452749999902395 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7208905499999804789 y final 0 8.4185381637080691775 z final 0 4.1995041750000003944 xy final -4.8604452749999902395 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7208905499999804789 y final 0 8.4185381637080691775 z final 0 4.1995041750000003944 xy final -4.8604452749999902395 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (9.7208905 8.4164403 4.1984577) with tilt (-4.8592341 0 0) triclinic box = (0 0 0) to (9.7208905 8.4185382 4.1984577) with tilt (-4.8592341 0 0) triclinic box = (0 0 0) to (9.7208905 8.4185382 4.1995042) with tilt (-4.8592341 0 0) triclinic box = (0 0 0) to (9.7208905 8.4185382 4.1995042) with tilt (-4.8604453 0 0) triclinic box = (0 0 0) to (9.7208905 8.4185382 4.1995042) with tilt (-4.8604453 0 0) triclinic box = (0 0 0) to (9.7208905 8.4185382 4.1995042) with tilt (-4.8604453 0 0) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18293199 estimated absolute RMS force accuracy = 1.6605135e-05 estimated relative force accuracy = 1.1531628e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 1.7197455 -13.557597 -51748.744 -51748.744 -61907.266 -2.3904914e-09 -1.8949023e-09 -5.7172455e-09 -13.557597 -51748.744 -51748.744 -61907.266 -2.3904914e-09 -1.8949023e-09 -5.7172455e-09 Loop time of 8.72e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83928 ave 83928 max 83928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83928 Ave neighs/atom = 2331.3333 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 9.7233128999999820508 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7233128999999820508 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 9.7233128999999820508 y final 0 8.4206359803449277734 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7233128999999820508 y final 0 8.4206359803449277734 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 9.7233128999999820508 y final 0 8.4206359803449277734 z final 0 4.2005506500000002745 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7233128999999820508 y final 0 8.4206359803449277734 z final 0 4.2005506500000002745 xy final -4.8616564499999910254 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7233128999999820508 y final 0 8.4206359803449277734 z final 0 4.2005506500000002745 xy final -4.8616564499999910254 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7233128999999820508 y final 0 8.4206359803449277734 z final 0 4.2005506500000002745 xy final -4.8616564499999910254 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (9.7233129 8.4185382 4.1995042) with tilt (-4.8604453 0 0) triclinic box = (0 0 0) to (9.7233129 8.420636 4.1995042) with tilt (-4.8604453 0 0) triclinic box = (0 0 0) to (9.7233129 8.420636 4.2005507) with tilt (-4.8604453 0 0) triclinic box = (0 0 0) to (9.7233129 8.420636 4.2005507) with tilt (-4.8616564 0 0) triclinic box = (0 0 0) to (9.7233129 8.420636 4.2005507) with tilt (-4.8616564 0 0) triclinic box = (0 0 0) to (9.7233129 8.420636 4.2005507) with tilt (-4.8616564 0 0) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18292944 estimated absolute RMS force accuracy = 1.6603797e-05 estimated relative force accuracy = 1.1530699e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 1.7209623 -13.557348 -52646.896 -52646.896 -63005.202 -3.6575139e-09 -2.4149828e-09 -2.5420703e-09 -13.557348 -52646.896 -52646.896 -63005.202 -3.6575139e-09 -2.4149828e-09 -2.5420703e-09 Loop time of 8.71e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83928 ave 83928 max 83928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83928 Ave neighs/atom = 2331.3333 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 9.7257352499999800699 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7257352499999800699 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 9.7257352499999800699 y final 0 8.4227337969817828167 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7257352499999800699 y final 0 8.4227337969817828167 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 9.7257352499999800699 y final 0 8.4227337969817828167 z final 0 4.2015971250000001547 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7257352499999800699 y final 0 8.4227337969817828167 z final 0 4.2015971250000001547 xy final -4.862867624999990035 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7257352499999800699 y final 0 8.4227337969817828167 z final 0 4.2015971250000001547 xy final -4.862867624999990035 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7257352499999800699 y final 0 8.4227337969817828167 z final 0 4.2015971250000001547 xy final -4.862867624999990035 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (9.7257352 8.420636 4.2005507) with tilt (-4.8616564 0 0) triclinic box = (0 0 0) to (9.7257352 8.4227338 4.2005507) with tilt (-4.8616564 0 0) triclinic box = (0 0 0) to (9.7257352 8.4227338 4.2015971) with tilt (-4.8616564 0 0) triclinic box = (0 0 0) to (9.7257352 8.4227338 4.2015971) with tilt (-4.8628676 0 0) triclinic box = (0 0 0) to (9.7257352 8.4227338 4.2015971) with tilt (-4.8628676 0 0) triclinic box = (0 0 0) to (9.7257352 8.4227338 4.2015971) with tilt (-4.8628676 0 0) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18292689 estimated absolute RMS force accuracy = 1.6602463e-05 estimated relative force accuracy = 1.1529773e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 1.7221734 -13.5571 -53543.718 -53543.718 -64099.357 -5.2205521e-10 -3.5094572e-09 -4.9027894e-09 -13.5571 -53543.718 -53543.718 -64099.357 -5.2205521e-10 -3.5094572e-09 -4.9027894e-09 Loop time of 9.91e-07 on 1 procs for 0 steps with 36 atoms 201.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.91e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83916 ave 83916 max 83916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83916 Ave neighs/atom = 2331 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*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 9.7281575999999816418 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7281575999999816418 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 9.7281575999999816418 y final 0 8.4248316136186414127 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7281575999999816418 y final 0 8.4248316136186414127 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 9.7281575999999816418 y final 0 8.4248316136186414127 z final 0 4.2026436000000000348 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7281575999999816418 y final 0 8.4248316136186414127 z final 0 4.2026436000000000348 xy final -4.8640787999999908209 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7281575999999816418 y final 0 8.4248316136186414127 z final 0 4.2026436000000000348 xy final -4.8640787999999908209 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7281575999999816418 y final 0 8.4248316136186414127 z final 0 4.2026436000000000348 xy final -4.8640787999999908209 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (9.7281576 8.4227338 4.2015971) with tilt (-4.8628676 0 0) triclinic box = (0 0 0) to (9.7281576 8.4248316 4.2015971) with tilt (-4.8628676 0 0) triclinic box = (0 0 0) to (9.7281576 8.4248316 4.2026436) with tilt (-4.8628676 0 0) triclinic box = (0 0 0) to (9.7281576 8.4248316 4.2026436) with tilt (-4.8640788 0 0) triclinic box = (0 0 0) to (9.7281576 8.4248316 4.2026436) with tilt (-4.8640788 0 0) triclinic box = (0 0 0) to (9.7281576 8.4248316 4.2026436) with tilt (-4.8640788 0 0) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18292433 estimated absolute RMS force accuracy = 1.6601134e-05 estimated relative force accuracy = 1.1528849e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 1.7233912 -13.556835 -54436.646 -54436.646 -65189.393 -4.1951384e-10 2.5321691e-09 5.1432922e-09 -13.556835 -54436.646 -54436.646 -65189.393 -4.1951384e-10 2.5321691e-09 5.1432922e-09 Loop time of 1.112e-06 on 1 procs for 0 steps with 36 atoms 359.7% 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 | | 1.112e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83916 ave 83916 max 83916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83916 Ave neighs/atom = 2331 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*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 9.7305799499999814373 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7305799499999814373 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 9.7305799499999814373 y final 0 8.4269294302554982323 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7305799499999814373 y final 0 8.4269294302554982323 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 9.7305799499999814373 y final 0 8.4269294302554982323 z final 0 4.2036900750000008031 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7305799499999814373 y final 0 8.4269294302554982323 z final 0 4.2036900750000008031 xy final -4.8652899749999907186 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7305799499999814373 y final 0 8.4269294302554982323 z final 0 4.2036900750000008031 xy final -4.8652899749999907186 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7305799499999814373 y final 0 8.4269294302554982323 z final 0 4.2036900750000008031 xy final -4.8652899749999907186 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (9.7305799 8.4248316 4.2026436) with tilt (-4.8640788 0 0) triclinic box = (0 0 0) to (9.7305799 8.4269294 4.2026436) with tilt (-4.8640788 0 0) triclinic box = (0 0 0) to (9.7305799 8.4269294 4.2036901) with tilt (-4.8640788 0 0) triclinic box = (0 0 0) to (9.7305799 8.4269294 4.2036901) with tilt (-4.86529 0 0) triclinic box = (0 0 0) to (9.7305799 8.4269294 4.2036901) with tilt (-4.86529 0 0) triclinic box = (0 0 0) to (9.7305799 8.4269294 4.2036901) with tilt (-4.86529 0 0) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18292178 estimated absolute RMS force accuracy = 1.6599808e-05 estimated relative force accuracy = 1.1527929e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 1.7246035 -13.556582 -55327.181 -55327.181 -66277.734 -1.9376056e-09 2.5113969e-09 4.8393236e-09 -13.556582 -55327.181 -55327.181 -66277.734 -1.9376056e-09 2.5113969e-09 4.8393236e-09 Loop time of 9.32e-07 on 1 procs for 0 steps with 36 atoms 107.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83916 ave 83916 max 83916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83916 Ave neighs/atom = 2331 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*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 9.7330022999999812328 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7330022999999812328 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 9.7330022999999812328 y final 0 8.429027246892355052 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7330022999999812328 y final 0 8.429027246892355052 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 9.7330022999999812328 y final 0 8.429027246892355052 z final 0 4.2047365499999997951 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7330022999999812328 y final 0 8.429027246892355052 z final 0 4.2047365499999997951 xy final -4.8665011499999906164 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7330022999999812328 y final 0 8.429027246892355052 z final 0 4.2047365499999997951 xy final -4.8665011499999906164 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7330022999999812328 y final 0 8.429027246892355052 z final 0 4.2047365499999997951 xy final -4.8665011499999906164 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (9.7330023 8.4269294 4.2036901) with tilt (-4.86529 0 0) triclinic box = (0 0 0) to (9.7330023 8.4290272 4.2036901) with tilt (-4.86529 0 0) triclinic box = (0 0 0) to (9.7330023 8.4290272 4.2047365) with tilt (-4.86529 0 0) triclinic box = (0 0 0) to (9.7330023 8.4290272 4.2047365) with tilt (-4.8665011 0 0) triclinic box = (0 0 0) to (9.7330023 8.4290272 4.2047365) with tilt (-4.8665011 0 0) triclinic box = (0 0 0) to (9.7330023 8.4290272 4.2047365) with tilt (-4.8665011 0 0) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18291923 estimated absolute RMS force accuracy = 1.6598487e-05 estimated relative force accuracy = 1.1527011e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 2 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 1.7258013 -13.556317 -56214.673 -56214.673 -67361.785 -1.832747e-09 1.3620946e-09 2.088273e-09 -13.556317 -56214.673 -56214.673 -67361.785 -1.832747e-09 1.3620946e-09 2.088273e-09 Loop time of 8.81e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83868 ave 83868 max 83868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83868 Ave neighs/atom = 2329.6667 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 9.7354246499999810283 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7354246499999810283 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 9.7354246499999810283 y final 0 8.4311250635292136479 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7354246499999810283 y final 0 8.4311250635292136479 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 9.7354246499999810283 y final 0 8.4311250635292136479 z final 0 4.2057830250000005634 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7354246499999810283 y final 0 8.4311250635292136479 z final 0 4.2057830250000005634 xy final -4.8677123249999905141 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7354246499999810283 y final 0 8.4311250635292136479 z final 0 4.2057830250000005634 xy final -4.8677123249999905141 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7354246499999810283 y final 0 8.4311250635292136479 z final 0 4.2057830250000005634 xy final -4.8677123249999905141 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (9.7354246 8.4290272 4.2047365) with tilt (-4.8665011 0 0) triclinic box = (0 0 0) to (9.7354246 8.4311251 4.2047365) with tilt (-4.8665011 0 0) triclinic box = (0 0 0) to (9.7354246 8.4311251 4.205783) with tilt (-4.8665011 0 0) triclinic box = (0 0 0) to (9.7354246 8.4311251 4.205783) with tilt (-4.8677123 0 0) triclinic box = (0 0 0) to (9.7354246 8.4311251 4.205783) with tilt (-4.8677123 0 0) triclinic box = (0 0 0) to (9.7354246 8.4311251 4.205783) with tilt (-4.8677123 0 0) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18291668 estimated absolute RMS force accuracy = 1.659717e-05 estimated relative force accuracy = 1.1526097e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 1.7270039 -13.556041 -57097.914 -57097.914 -68440.622 2.9930983e-09 3.0091036e-10 -4.674125e-11 -13.556041 -57097.914 -57097.914 -68440.622 2.9930983e-09 3.0091036e-10 -4.674125e-11 Loop time of 9.42e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83868 ave 83868 max 83868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83868 Ave neighs/atom = 2329.6667 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 9.7378469999999808238 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7378469999999808238 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 9.7378469999999808238 y final 0 8.4332228801660686912 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7378469999999808238 y final 0 8.4332228801660686912 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 9.7378469999999808238 y final 0 8.4332228801660686912 z final 0 4.2068294999999995554 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7378469999999808238 y final 0 8.4332228801660686912 z final 0 4.2068294999999995554 xy final -4.8689234999999904119 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7378469999999808238 y final 0 8.4332228801660686912 z final 0 4.2068294999999995554 xy final -4.8689234999999904119 xz final 0 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0 9.7378469999999808238 y final 0 8.4332228801660686912 z final 0 4.2068294999999995554 xy final -4.8689234999999904119 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (9.737847 8.4311251 4.205783) with tilt (-4.8677123 0 0) triclinic box = (0 0 0) to (9.737847 8.4332229 4.205783) with tilt (-4.8677123 0 0) triclinic box = (0 0 0) to (9.737847 8.4332229 4.2068295) with tilt (-4.8677123 0 0) triclinic box = (0 0 0) to (9.737847 8.4332229 4.2068295) with tilt (-4.8689235 0 0) triclinic box = (0 0 0) to (9.737847 8.4332229 4.2068295) with tilt (-4.8689235 0 0) triclinic box = (0 0 0) to (9.737847 8.4332229 4.2068295) with tilt (-4.8689235 0 0) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18291413 estimated absolute RMS force accuracy = 1.6595858e-05 estimated relative force accuracy = 1.1525186e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 1.7282057 -13.555774 -57980.17 -57980.17 -69517.564 -8.2651956e-10 1.2686468e-09 8.894652e-10 -13.555774 -57980.17 -57980.17 -69517.564 -8.2651956e-10 1.2686468e-09 8.894652e-10 Loop time of 1.132e-06 on 1 procs for 0 steps with 36 atoms 265.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.132e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83772 ave 83772 max 83772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83772 Ave neighs/atom = 2327 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(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 21467.173112896634848 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 9.6409529999999818983 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 9.6409529999999818983 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 9.6409529999999818983 y final 0 8.3493102146917799189 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 9.6409529999999818983 y final 0 8.3493102146917799189 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 9.6409529999999818983 y final 0 8.3493102146917799189 z final 0 4.1649704999999999089 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 9.6409529999999818983 y final 0 8.3493102146917799189 z final 0 4.1649704999999999089 xy final -4.8204764999999909492 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0 9.6409529999999818983 y final 0 8.3493102146917799189 z final 0 4.1649704999999999089 xy final -4.8204764999999909492 xz final 0 yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0 9.6409529999999818983 y final 0 8.3493102146917799189 z final 0 4.1649704999999999089 xy final -4.8204764999999909492 xz final 0 yz final 0 remap Changing box ... triclinic box = (0 0 0) to (9.640953 8.4332229 4.2068295) with tilt (-4.8689235 0 0) triclinic box = (0 0 0) to (9.640953 8.3493102 4.2068295) with tilt (-4.8689235 0 0) triclinic box = (0 0 0) to (9.640953 8.3493102 4.1649705) with tilt (-4.8689235 0 0) triclinic box = (0 0 0) to (9.640953 8.3493102 4.1649705) with tilt (-4.8204765 0 0) triclinic box = (0 0 0) to (9.640953 8.3493102 4.1649705) with tilt (-4.8204765 0 0) triclinic box = (0 0 0) to (9.640953 8.3493102 4.1649705) with tilt (-4.8204765 0 0) # Set boundary conditions to be stress-free in the x,y,z directions fix 1 all box/relax tri 0.0 fix 2 all setforce 0.0 0.0 0.0 min_style cg #min_modify line backtrack minimize 1.0e-10 $(1.0e-10*v__u_force) 100000 200000 minimize 1.0e-10 1.0000000000000000364e-10 100000 200000 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18301661 estimated absolute RMS force accuracy = 1.6651431e-05 estimated relative force accuracy = 1.1563779e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 25.47 | 25.47 | 25.47 Mbytes Step v_fmax_eVperA v_E_eV v_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 -13.563236 -20393.615 -20393.615 -23614.289 -2.6531116e-09 1.3373679e-10 6.7564535e-10 -13.563236 -20393.615 -20393.615 -23614.289 -2.6531116e-09 1.3373679e-10 6.7564535e-10 52 0 -13.564144 -1480.5034 -1480.2057 -488.53943 1346.368 2.0468974e-10 3.1004163e-09 -13.564144 -1480.5034 -1480.2057 -488.53943 1346.368 2.0468974e-10 3.1004163e-09 Loop time of 0.315936 on 1 procs for 52 steps with 36 atoms 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5632358172814 -13.5641441961682 -13.5641441961682 Force two-norm initial, final = 7.7999363 0.55004642 Force max component initial, final = 4.9413659 0.32232336 Final line search alpha, max atom move = 1.2119041e-06 3.90625e-07 Iterations, force evaluations = 52 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27075 | 0.27075 | 0.27075 | 0.0 | 85.70 Bond | 4.4851e-05 | 4.4851e-05 | 4.4851e-05 | 0.0 | 0.01 Kspace | 0.00081712 | 0.00081712 | 0.00081712 | 0.0 | 0.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021116 | 0.021116 | 0.021116 | 0.0 | 6.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6227e-05 | 3.6227e-05 | 3.6227e-05 | 0.0 | 0.01 Other | | 0.02317 | | | 7.33 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85764 ave 85764 max 85764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85764 Ave neighs/atom = 2382.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.010000000000000000208 10000 700000 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18306392 estimated absolute RMS force accuracy = 1.6678726e-05 estimated relative force accuracy = 1.1582734e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 52 1.6553298 -13.564144 -1480.4785 -1480.1792 -488.47699 1346.3613 2.2315255e-09 3.6647842e-09 -13.564144 -1480.4785 -1480.1792 -488.47699 1346.3613 2.2315255e-09 3.6647842e-09 133 0.0021022184 -13.568085 -2592.0616 -2590.4588 -1423.3027 889.60339 1.2140596e-09 1.9131525e-09 -13.568085 -2592.0616 -2590.4588 -1423.3027 889.60339 1.2140596e-09 1.9131525e-09 Loop time of 0.305645 on 1 procs for 81 steps with 36 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 = -13.5641441695195 -13.5680858801752 -13.5680845708418 Force two-norm initial, final = 7.3185239 0.0080414241 Force max component initial, final = 1.6553298 0.0021022184 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 81 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28834 | 0.28834 | 0.28834 | 0.0 | 94.34 Bond | 4.9526e-05 | 4.9526e-05 | 4.9526e-05 | 0.0 | 0.02 Kspace | 0.00094811 | 0.00094811 | 0.00094811 | 0.0 | 0.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015185 | 0.015185 | 0.015185 | 0.0 | 4.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001121 | | | 0.37 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87012 ave 87012 max 87012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87012 Ave neighs/atom = 2417 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 0.022204148944840948476 variable xhi_orig string $(xhi) variable xhi_orig string 9.6187488510551499843 variable ylo_orig string $(ylo) variable ylo_orig string 0.019224876176515269532 variable yhi_orig string $(yhi) variable yhi_orig string 8.3300853385152624497 variable zlo_orig string $(zlo) variable zlo_orig string 0.0096083732522469281201 variable zhi_orig string $(zhi) variable zhi_orig string 4.1553621267477423018 variable xy_orig string $(xy) variable xy_orig string -4.8126671525355755321 variable xz_orig string $(xz) variable xz_orig string 1.1078489806150399725e-15 variable yz_orig string $(yz) variable yz_orig string 5.2639932292629141861e-18 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 0.022093128200116742693 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022093128200116742693 9.57065510679987419 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022093128200116742693 9.57065510679987419 y final 0.019128751795632694538 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022093128200116742693 9.57065510679987419 y final 0.019128751795632694538 8.2884349118226854358 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022093128200116742693 9.57065510679987419 y final 0.019128751795632694538 8.2884349118226854358 z final 0.0095603313859856930979 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022093128200116742693 9.57065510679987419 y final 0.019128751795632694538 8.2884349118226854358 z final 0.0095603313859856930979 4.1345853161140038168 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022093128200116742693 9.57065510679987419 y final 0.019128751795632694538 8.2884349118226854358 z final 0.0095603313859856930979 4.1345853161140038168 xy final -4.7886038167728974813 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022093128200116742693 9.57065510679987419 y final 0.019128751795632694538 8.2884349118226854358 z final 0.0095603313859856930979 4.1345853161140038168 xy final -4.7886038167728974813 xz final 1.1023097357119647234e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022093128200116742693 9.57065510679987419 y final 0.019128751795632694538 8.2884349118226854358 z final 0.0095603313859856930979 4.1345853161140038168 xy final -4.7886038167728974813 xz final 1.1023097357119647234e-15 yz final 5.237673263116599646e-18 remap Changing box ... triclinic box = (0.022093128 0.019224876 0.0096083733) to (9.5706551 8.3300853 4.1553621) with tilt (-4.8126672 1.107849e-15 5.2639932e-18) triclinic box = (0.022093128 0.019128752 0.0096083733) to (9.5706551 8.2884349 4.1553621) with tilt (-4.8126672 1.107849e-15 5.2639932e-18) triclinic box = (0.022093128 0.019128752 0.0095603314) to (9.5706551 8.2884349 4.1345853) with tilt (-4.8126672 1.107849e-15 5.2639932e-18) triclinic box = (0.022093128 0.019128752 0.0095603314) to (9.5706551 8.2884349 4.1345853) with tilt (-4.7886038 1.107849e-15 5.2639932e-18) triclinic box = (0.022093128 0.019128752 0.0095603314) to (9.5706551 8.2884349 4.1345853) with tilt (-4.7886038 1.1023097e-15 5.2639932e-18) triclinic box = (0.022093128 0.019128752 0.0095603314) to (9.5706551 8.2884349 4.1345853) with tilt (-4.7886038 1.1023097e-15 5.2376733e-18) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18311526 estimated absolute RMS force accuracy = 1.6709269e-05 estimated relative force accuracy = 1.1603945e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 133 0.041368805 -13.56729 19044.139 19045.452 25097.082 893.78259 1.2012719e-09 3.0362235e-09 -13.56729 19044.139 19045.452 25097.082 893.78259 1.2012719e-09 3.0362235e-09 Loop time of 1.192e-06 on 1 procs for 0 steps with 36 atoms 251.7% 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 | | 1.192e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88716 ave 88716 max 88716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88716 Ave neighs/atom = 2464.3333 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 21062.224388249509502 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 0.022098679237352952809 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022098679237352952809 9.5730597940126376244 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022098679237352952809 9.5730597940126376244 y final 0.019133558014676820686 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022098679237352952809 9.5730597940126376244 y final 0.019133558014676820686 8.2905174331573139312 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022098679237352952809 9.5730597940126376244 y final 0.019133558014676820686 8.2905174331573139312 z final 0.0095627334792987555429 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022098679237352952809 9.5730597940126376244 y final 0.019133558014676820686 8.2905174331573139312 z final 0.0095627334792987555429 4.1356241566456901637 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022098679237352952809 9.5730597940126376244 y final 0.019133558014676820686 8.2905174331573139312 z final 0.0095627334792987555429 4.1356241566456901637 xy final -4.789806983561031295 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022098679237352952809 9.5730597940126376244 y final 0.019133558014676820686 8.2905174331573139312 z final 0.0095627334792987555429 4.1356241566456901637 xy final -4.789806983561031295 xz final 1.1025866979571185055e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022098679237352952809 9.5730597940126376244 y final 0.019133558014676820686 8.2905174331573139312 z final 0.0095627334792987555429 4.1356241566456901637 xy final -4.789806983561031295 xz final 1.1025866979571185055e-15 yz final 5.2389892614239152575e-18 remap Changing box ... triclinic box = (0.022098679 0.019128752 0.0095603314) to (9.5730598 8.2884349 4.1345853) with tilt (-4.7886038 1.1023097e-15 5.2376733e-18) triclinic box = (0.022098679 0.019133558 0.0095603314) to (9.5730598 8.2905174 4.1345853) with tilt (-4.7886038 1.1023097e-15 5.2376733e-18) triclinic box = (0.022098679 0.019133558 0.0095627335) to (9.5730598 8.2905174 4.1356242) with tilt (-4.7886038 1.1023097e-15 5.2376733e-18) triclinic box = (0.022098679 0.019133558 0.0095627335) to (9.5730598 8.2905174 4.1356242) with tilt (-4.789807 1.1023097e-15 5.2376733e-18) triclinic box = (0.022098679 0.019133558 0.0095627335) to (9.5730598 8.2905174 4.1356242) with tilt (-4.789807 1.1025867e-15 5.2376733e-18) triclinic box = (0.022098679 0.019133558 0.0095627335) to (9.5730598 8.2905174 4.1356242) with tilt (-4.789807 1.1025867e-15 5.2389893e-18) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18311269 estimated absolute RMS force accuracy = 1.6707717e-05 estimated relative force accuracy = 1.1602867e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 133 0.039320414 -13.567383 17929.973 17929.721 23730.62 893.28669 -3.847184e-11 7.0825784e-11 -13.567383 17929.973 17929.721 23730.62 893.28669 -3.847184e-11 7.0825784e-11 Loop time of 9.62e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88640 ave 88640 max 88640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88640 Ave neighs/atom = 2462.2222 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 19863.437664338234754 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 0.022104230274589166394 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022104230274589166394 9.5754644812254028352 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022104230274589166394 9.5754644812254028352 y final 0.019138364233720950303 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022104230274589166394 9.5754644812254028352 y final 0.019138364233720950303 8.292599954491944203 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022104230274589166394 9.5754644812254028352 y final 0.019138364233720950303 8.292599954491944203 z final 0.0095651355726118179879 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022104230274589166394 9.5754644812254028352 y final 0.019138364233720950303 8.292599954491944203 z final 0.0095651355726118179879 4.1366629971773773988 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022104230274589166394 9.5754644812254028352 y final 0.019138364233720950303 8.292599954491944203 z final 0.0095651355726118179879 4.1366629971773773988 xy final -4.7910101503491659969 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022104230274589166394 9.5754644812254028352 y final 0.019138364233720950303 8.292599954491944203 z final 0.0095651355726118179879 4.1366629971773773988 xy final -4.7910101503491659969 xz final 1.1028636602022722877e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022104230274589166394 9.5754644812254028352 y final 0.019138364233720950303 8.292599954491944203 z final 0.0095651355726118179879 4.1366629971773773988 xy final -4.7910101503491659969 xz final 1.1028636602022722877e-15 yz final 5.2403052597312316393e-18 remap Changing box ... triclinic box = (0.02210423 0.019133558 0.0095627335) to (9.5754645 8.2905174 4.1356242) with tilt (-4.789807 1.1025867e-15 5.2389893e-18) triclinic box = (0.02210423 0.019138364 0.0095627335) to (9.5754645 8.2926 4.1356242) with tilt (-4.789807 1.1025867e-15 5.2389893e-18) triclinic box = (0.02210423 0.019138364 0.0095651356) to (9.5754645 8.2926 4.136663) with tilt (-4.789807 1.1025867e-15 5.2389893e-18) triclinic box = (0.02210423 0.019138364 0.0095651356) to (9.5754645 8.2926 4.136663) with tilt (-4.7910102 1.1025867e-15 5.2389893e-18) triclinic box = (0.02210423 0.019138364 0.0095651356) to (9.5754645 8.2926 4.136663) with tilt (-4.7910102 1.1028637e-15 5.2389893e-18) triclinic box = (0.02210423 0.019138364 0.0095651356) to (9.5754645 8.2926 4.136663) with tilt (-4.7910102 1.1028637e-15 5.2403053e-18) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18311011 estimated absolute RMS force accuracy = 1.6706168e-05 estimated relative force accuracy = 1.1601792e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 133 0.037290834 -13.56746 16819.586 16820.8 22368.906 893.55315 -2.0436092e-09 -3.7864629e-09 -13.56746 16819.586 16820.8 22368.906 893.55315 -2.0436092e-09 -3.7864629e-09 Loop time of 1.142e-06 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88546 ave 88546 max 88546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88546 Ave neighs/atom = 2459.6111 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 18669.764118711897027 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 0.02210978131182537651 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.02210978131182537651 9.5778691684381662697 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.02210978131182537651 9.5778691684381662697 y final 0.01914317045276507992 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.02210978131182537651 9.5778691684381662697 y final 0.01914317045276507992 8.2946824758265726985 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.02210978131182537651 9.5778691684381662697 y final 0.01914317045276507992 8.2946824758265726985 z final 0.0095675376659248786981 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.02210978131182537651 9.5778691684381662697 y final 0.01914317045276507992 8.2946824758265726985 z final 0.0095675376659248786981 4.1377018377090646339 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.02210978131182537651 9.5778691684381662697 y final 0.01914317045276507992 8.2946824758265726985 z final 0.0095675376659248786981 4.1377018377090646339 xy final -4.7922133171372998106 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.02210978131182537651 9.5778691684381662697 y final 0.01914317045276507992 8.2946824758265726985 z final 0.0095675376659248786981 4.1377018377090646339 xy final -4.7922133171372998106 xz final 1.1031406224474260699e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.02210978131182537651 9.5778691684381662697 y final 0.01914317045276507992 8.2946824758265726985 z final 0.0095675376659248786981 4.1377018377090646339 xy final -4.7922133171372998106 xz final 1.1031406224474260699e-15 yz final 5.2416212580385472507e-18 remap Changing box ... triclinic box = (0.022109781 0.019138364 0.0095651356) to (9.5778692 8.2926 4.136663) with tilt (-4.7910102 1.1028637e-15 5.2403053e-18) triclinic box = (0.022109781 0.01914317 0.0095651356) to (9.5778692 8.2946825 4.136663) with tilt (-4.7910102 1.1028637e-15 5.2403053e-18) triclinic box = (0.022109781 0.01914317 0.0095675377) to (9.5778692 8.2946825 4.1377018) with tilt (-4.7910102 1.1028637e-15 5.2403053e-18) triclinic box = (0.022109781 0.01914317 0.0095675377) to (9.5778692 8.2946825 4.1377018) with tilt (-4.7922133 1.1028637e-15 5.2403053e-18) triclinic box = (0.022109781 0.01914317 0.0095675377) to (9.5778692 8.2946825 4.1377018) with tilt (-4.7922133 1.1031406e-15 5.2403053e-18) triclinic box = (0.022109781 0.01914317 0.0095675377) to (9.5778692 8.2946825 4.1377018) with tilt (-4.7922133 1.1031406e-15 5.2416213e-18) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18310754 estimated absolute RMS force accuracy = 1.6704622e-05 estimated relative force accuracy = 1.1600718e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 133 0.035250957 -13.567535 15712.219 15713.939 21012.283 893.90537 2.1161034e-09 3.3958314e-09 -13.567535 15712.219 15713.939 21012.283 893.90537 2.1161034e-09 3.3958314e-09 Loop time of 1.142e-06 on 1 procs for 0 steps with 36 atoms 262.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.142e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88482 ave 88482 max 88482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88482 Ave neighs/atom = 2457.8333 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 17479.480101852514053 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 0.022115332349061583156 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022115332349061583156 9.5802738556509297041 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022115332349061583156 9.5802738556509297041 y final 0.019147976671809209537 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022115332349061583156 9.5802738556509297041 y final 0.019147976671809209537 8.2967649971612011939 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022115332349061583156 9.5802738556509297041 y final 0.019147976671809209537 8.2967649971612011939 z final 0.0095699397592379411431 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022115332349061583156 9.5802738556509297041 y final 0.019147976671809209537 8.2967649971612011939 z final 0.0095699397592379411431 4.1387406782407509809 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022115332349061583156 9.5802738556509297041 y final 0.019147976671809209537 8.2967649971612011939 z final 0.0095699397592379411431 4.1387406782407509809 xy final -4.7934164839254336243 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022115332349061583156 9.5802738556509297041 y final 0.019147976671809209537 8.2967649971612011939 z final 0.0095699397592379411431 4.1387406782407509809 xy final -4.7934164839254336243 xz final 1.1034175846925798521e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022115332349061583156 9.5802738556509297041 y final 0.019147976671809209537 8.2967649971612011939 z final 0.0095699397592379411431 4.1387406782407509809 xy final -4.7934164839254336243 xz final 1.1034175846925798521e-15 yz final 5.2429372563458628622e-18 remap Changing box ... triclinic box = (0.022115332 0.01914317 0.0095675377) to (9.5802739 8.2946825 4.1377018) with tilt (-4.7922133 1.1031406e-15 5.2416213e-18) triclinic box = (0.022115332 0.019147977 0.0095675377) to (9.5802739 8.296765 4.1377018) with tilt (-4.7922133 1.1031406e-15 5.2416213e-18) triclinic box = (0.022115332 0.019147977 0.0095699398) to (9.5802739 8.296765 4.1387407) with tilt (-4.7922133 1.1031406e-15 5.2416213e-18) triclinic box = (0.022115332 0.019147977 0.0095699398) to (9.5802739 8.296765 4.1387407) with tilt (-4.7934165 1.1031406e-15 5.2416213e-18) triclinic box = (0.022115332 0.019147977 0.0095699398) to (9.5802739 8.296765 4.1387407) with tilt (-4.7934165 1.1034176e-15 5.2416213e-18) triclinic box = (0.022115332 0.019147977 0.0095699398) to (9.5802739 8.296765 4.1387407) with tilt (-4.7934165 1.1034176e-15 5.2429373e-18) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18310497 estimated absolute RMS force accuracy = 1.6703078e-05 estimated relative force accuracy = 1.1599645e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 133 0.03321165 -13.567612 14608.301 14609.327 19658.938 892.67672 -2.0060226e-10 -5.5569186e-09 -13.567612 14608.301 14609.327 19658.938 892.67672 -2.0060226e-10 -5.5569186e-09 Loop time of 1.213e-06 on 1 procs for 0 steps with 36 atoms 164.9% 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 | | 1.213e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88386 ave 88386 max 88386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88386 Ave neighs/atom = 2455.1667 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 16292.188678935404823 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 0.022120883386297793272 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022120883386297793272 9.5826785428636931385 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022120883386297793272 9.5826785428636931385 y final 0.019152782890853335684 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022120883386297793272 9.5826785428636931385 y final 0.019152782890853335684 8.2988475184958296893 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022120883386297793272 9.5826785428636931385 y final 0.019152782890853335684 8.2988475184958296893 z final 0.0095723418525510018534 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022120883386297793272 9.5826785428636931385 y final 0.019152782890853335684 8.2988475184958296893 z final 0.0095723418525510018534 4.139779518772438216 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022120883386297793272 9.5826785428636931385 y final 0.019152782890853335684 8.2988475184958296893 z final 0.0095723418525510018534 4.139779518772438216 xy final -4.7946196507135665499 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022120883386297793272 9.5826785428636931385 y final 0.019152782890853335684 8.2988475184958296893 z final 0.0095723418525510018534 4.139779518772438216 xy final -4.7946196507135665499 xz final 1.1036945469377336343e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022120883386297793272 9.5826785428636931385 y final 0.019152782890853335684 8.2988475184958296893 z final 0.0095723418525510018534 4.139779518772438216 xy final -4.7946196507135665499 xz final 1.1036945469377336343e-15 yz final 5.2442532546531784736e-18 remap Changing box ... triclinic box = (0.022120883 0.019147977 0.0095699398) to (9.5826785 8.296765 4.1387407) with tilt (-4.7934165 1.1034176e-15 5.2429373e-18) triclinic box = (0.022120883 0.019152783 0.0095699398) to (9.5826785 8.2988475 4.1387407) with tilt (-4.7934165 1.1034176e-15 5.2429373e-18) triclinic box = (0.022120883 0.019152783 0.0095723419) to (9.5826785 8.2988475 4.1397795) with tilt (-4.7934165 1.1034176e-15 5.2429373e-18) triclinic box = (0.022120883 0.019152783 0.0095723419) to (9.5826785 8.2988475 4.1397795) with tilt (-4.7946197 1.1034176e-15 5.2429373e-18) triclinic box = (0.022120883 0.019152783 0.0095723419) to (9.5826785 8.2988475 4.1397795) with tilt (-4.7946197 1.1036945e-15 5.2429373e-18) triclinic box = (0.022120883 0.019152783 0.0095723419) to (9.5826785 8.2988475 4.1397795) with tilt (-4.7946197 1.1036945e-15 5.2442533e-18) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1831024 estimated absolute RMS force accuracy = 1.6701536e-05 estimated relative force accuracy = 1.1598575e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 2 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 133 0.031194831 -13.567678 13507.638 13508.524 18309.89 892.48791 4.119492e-10 1.7334046e-09 -13.567678 13507.638 13508.524 18309.89 892.48791 4.119492e-10 1.7334046e-09 Loop time of 1.523e-06 on 1 procs for 0 steps with 36 atoms 197.0% 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 | | 1.523e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88318 ave 88318 max 88318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88318 Ave neighs/atom = 2453.2778 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 15108.68399305382809 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 0.022126434423534006857 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022126434423534006857 9.5850832300764583493 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022126434423534006857 9.5850832300764583493 y final 0.019157589109897468771 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022126434423534006857 9.5850832300764583493 y final 0.019157589109897468771 8.3009300398304599611 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022126434423534006857 9.5850832300764583493 y final 0.019157589109897468771 8.3009300398304599611 z final 0.0095747439458640642984 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022126434423534006857 9.5850832300764583493 y final 0.019157589109897468771 8.3009300398304599611 z final 0.0095747439458640642984 4.1408183593041254511 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022126434423534006857 9.5850832300764583493 y final 0.019157589109897468771 8.3009300398304599611 z final 0.0095747439458640642984 4.1408183593041254511 xy final -4.7958228175017012518 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022126434423534006857 9.5850832300764583493 y final 0.019157589109897468771 8.3009300398304599611 z final 0.0095747439458640642984 4.1408183593041254511 xy final -4.7958228175017012518 xz final 1.1039715091828874164e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022126434423534006857 9.5850832300764583493 y final 0.019157589109897468771 8.3009300398304599611 z final 0.0095747439458640642984 4.1408183593041254511 xy final -4.7958228175017012518 xz final 1.1039715091828874164e-15 yz final 5.2455692529604940851e-18 remap Changing box ... triclinic box = (0.022126434 0.019152783 0.0095723419) to (9.5850832 8.2988475 4.1397795) with tilt (-4.7946197 1.1036945e-15 5.2442533e-18) triclinic box = (0.022126434 0.019157589 0.0095723419) to (9.5850832 8.30093 4.1397795) with tilt (-4.7946197 1.1036945e-15 5.2442533e-18) triclinic box = (0.022126434 0.019157589 0.0095747439) to (9.5850832 8.30093 4.1408184) with tilt (-4.7946197 1.1036945e-15 5.2442533e-18) triclinic box = (0.022126434 0.019157589 0.0095747439) to (9.5850832 8.30093 4.1408184) with tilt (-4.7958228 1.1036945e-15 5.2442533e-18) triclinic box = (0.022126434 0.019157589 0.0095747439) to (9.5850832 8.30093 4.1408184) with tilt (-4.7958228 1.1039715e-15 5.2442533e-18) triclinic box = (0.022126434 0.019157589 0.0095747439) to (9.5850832 8.30093 4.1408184) with tilt (-4.7958228 1.1039715e-15 5.2455693e-18) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18309983 estimated absolute RMS force accuracy = 1.6699997e-05 estimated relative force accuracy = 1.1597506e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 133 0.029176369 -13.567735 12411.592 12413.038 16965.619 892.37266 -1.8703999e-09 7.9319287e-12 -13.567735 12411.592 12413.038 16965.619 892.37266 -1.8703999e-09 7.9319287e-12 Loop time of 9.32e-07 on 1 procs for 0 steps with 36 atoms 107.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88226 ave 88226 max 88226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88226 Ave neighs/atom = 2450.7222 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 13930.082865889176901 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 0.022131985460770216972 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022131985460770216972 9.5874879172892217838 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022131985460770216972 9.5874879172892217838 y final 0.019162395328941594919 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022131985460770216972 9.5874879172892217838 y final 0.019162395328941594919 8.3030125611650884565 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022131985460770216972 9.5874879172892217838 y final 0.019162395328941594919 8.3030125611650884565 z final 0.0095771460391771250087 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022131985460770216972 9.5874879172892217838 y final 0.019162395328941594919 8.3030125611650884565 z final 0.0095771460391771250087 4.1418571998358126862 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022131985460770216972 9.5874879172892217838 y final 0.019162395328941594919 8.3030125611650884565 z final 0.0095771460391771250087 4.1418571998358126862 xy final -4.7970259842898350655 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022131985460770216972 9.5874879172892217838 y final 0.019162395328941594919 8.3030125611650884565 z final 0.0095771460391771250087 4.1418571998358126862 xy final -4.7970259842898350655 xz final 1.1042484714280411986e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022131985460770216972 9.5874879172892217838 y final 0.019162395328941594919 8.3030125611650884565 z final 0.0095771460391771250087 4.1418571998358126862 xy final -4.7970259842898350655 xz final 1.1042484714280411986e-15 yz final 5.2468852512678096965e-18 remap Changing box ... triclinic box = (0.022131985 0.019157589 0.0095747439) to (9.5874879 8.30093 4.1408184) with tilt (-4.7958228 1.1039715e-15 5.2455693e-18) triclinic box = (0.022131985 0.019162395 0.0095747439) to (9.5874879 8.3030126 4.1408184) with tilt (-4.7958228 1.1039715e-15 5.2455693e-18) triclinic box = (0.022131985 0.019162395 0.009577146) to (9.5874879 8.3030126 4.1418572) with tilt (-4.7958228 1.1039715e-15 5.2455693e-18) triclinic box = (0.022131985 0.019162395 0.009577146) to (9.5874879 8.3030126 4.1418572) with tilt (-4.797026 1.1039715e-15 5.2455693e-18) triclinic box = (0.022131985 0.019162395 0.009577146) to (9.5874879 8.3030126 4.1418572) with tilt (-4.797026 1.1042485e-15 5.2455693e-18) triclinic box = (0.022131985 0.019162395 0.009577146) to (9.5874879 8.3030126 4.1418572) with tilt (-4.797026 1.1042485e-15 5.2468853e-18) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18309726 estimated absolute RMS force accuracy = 1.6698461e-05 estimated relative force accuracy = 1.1596439e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 133 0.027155056 -13.567796 11317.981 11318.734 15624.13 892.64095 -9.1511388e-10 -1.8303659e-09 -13.567796 11317.981 11318.734 15624.13 892.64095 -9.1511388e-10 -1.8303659e-09 Loop time of 1.133e-06 on 1 procs for 0 steps with 36 atoms 176.5% 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 | | 1.133e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88118 ave 88118 max 88118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88118 Ave neighs/atom = 2447.7222 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 12753.61479060966667 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 0.022137536498006427088 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022137536498006427088 9.5898926045019852182 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022137536498006427088 9.5898926045019852182 y final 0.019167201547985724536 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022137536498006427088 9.5898926045019852182 y final 0.019167201547985724536 8.3050950824997169519 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022137536498006427088 9.5898926045019852182 y final 0.019167201547985724536 8.3050950824997169519 z final 0.0095795481324901874537 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022137536498006427088 9.5898926045019852182 y final 0.019167201547985724536 8.3050950824997169519 z final 0.0095795481324901874537 4.1428960403674990332 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022137536498006427088 9.5898926045019852182 y final 0.019167201547985724536 8.3050950824997169519 z final 0.0095795481324901874537 4.1428960403674990332 xy final -4.7982291510779688792 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022137536498006427088 9.5898926045019852182 y final 0.019167201547985724536 8.3050950824997169519 z final 0.0095795481324901874537 4.1428960403674990332 xy final -4.7982291510779688792 xz final 1.1045254336731947836e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022137536498006427088 9.5898926045019852182 y final 0.019167201547985724536 8.3050950824997169519 z final 0.0095795481324901874537 4.1428960403674990332 xy final -4.7982291510779688792 xz final 1.1045254336731947836e-15 yz final 5.248201249575125308e-18 remap Changing box ... triclinic box = (0.022137536 0.019162395 0.009577146) to (9.5898926 8.3030126 4.1418572) with tilt (-4.797026 1.1042485e-15 5.2468853e-18) triclinic box = (0.022137536 0.019167202 0.009577146) to (9.5898926 8.3050951 4.1418572) with tilt (-4.797026 1.1042485e-15 5.2468853e-18) triclinic box = (0.022137536 0.019167202 0.0095795481) to (9.5898926 8.3050951 4.142896) with tilt (-4.797026 1.1042485e-15 5.2468853e-18) triclinic box = (0.022137536 0.019167202 0.0095795481) to (9.5898926 8.3050951 4.142896) with tilt (-4.7982292 1.1042485e-15 5.2468853e-18) triclinic box = (0.022137536 0.019167202 0.0095795481) to (9.5898926 8.3050951 4.142896) with tilt (-4.7982292 1.1045254e-15 5.2468853e-18) triclinic box = (0.022137536 0.019167202 0.0095795481) to (9.5898926 8.3050951 4.142896) with tilt (-4.7982292 1.1045254e-15 5.2482012e-18) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1830947 estimated absolute RMS force accuracy = 1.6696927e-05 estimated relative force accuracy = 1.1595374e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 133 0.025136658 -13.567854 10227.942 10227.308 14287.805 892.12739 -2.0594818e-09 -1.4375594e-09 -13.567854 10227.942 10227.308 14287.805 892.12739 -2.0594818e-09 -1.4375594e-09 Loop time of 1.653e-06 on 1 procs for 0 steps with 36 atoms 181.5% 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 | | 1.653e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88034 ave 88034 max 88034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88034 Ave neighs/atom = 2445.3889 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 11581.018410214788673 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 0.022143087535242633734 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022143087535242633734 9.5922972917147486527 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022143087535242633734 9.5922972917147486527 y final 0.019172007767029850683 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022143087535242633734 9.5922972917147486527 y final 0.019172007767029850683 8.3071776038343454474 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022143087535242633734 9.5922972917147486527 y final 0.019172007767029850683 8.3071776038343454474 z final 0.009581950225803248164 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022143087535242633734 9.5922972917147486527 y final 0.019172007767029850683 8.3071776038343454474 z final 0.009581950225803248164 4.1439348808991862683 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022143087535242633734 9.5922972917147486527 y final 0.019172007767029850683 8.3071776038343454474 z final 0.009581950225803248164 4.1439348808991862683 xy final -4.799432317866102693 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022143087535242633734 9.5922972917147486527 y final 0.019172007767029850683 8.3071776038343454474 z final 0.009581950225803248164 4.1439348808991862683 xy final -4.799432317866102693 xz final 1.1048023959183485658e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022143087535242633734 9.5922972917147486527 y final 0.019172007767029850683 8.3071776038343454474 z final 0.009581950225803248164 4.1439348808991862683 xy final -4.799432317866102693 xz final 1.1048023959183485658e-15 yz final 5.2495172478824409194e-18 remap Changing box ... triclinic box = (0.022143088 0.019167202 0.0095795481) to (9.5922973 8.3050951 4.142896) with tilt (-4.7982292 1.1045254e-15 5.2482012e-18) triclinic box = (0.022143088 0.019172008 0.0095795481) to (9.5922973 8.3071776 4.142896) with tilt (-4.7982292 1.1045254e-15 5.2482012e-18) triclinic box = (0.022143088 0.019172008 0.0095819502) to (9.5922973 8.3071776 4.1439349) with tilt (-4.7982292 1.1045254e-15 5.2482012e-18) triclinic box = (0.022143088 0.019172008 0.0095819502) to (9.5922973 8.3071776 4.1439349) with tilt (-4.7994323 1.1045254e-15 5.2482012e-18) triclinic box = (0.022143088 0.019172008 0.0095819502) to (9.5922973 8.3071776 4.1439349) with tilt (-4.7994323 1.1048024e-15 5.2482012e-18) triclinic box = (0.022143088 0.019172008 0.0095819502) to (9.5922973 8.3071776 4.1439349) with tilt (-4.7994323 1.1048024e-15 5.2495172e-18) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18309213 estimated absolute RMS force accuracy = 1.6695396e-05 estimated relative force accuracy = 1.1594311e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 133 0.023142486 -13.567889 9140.5322 9142.2788 12959.978 891.95413 -2.2850851e-10 -1.4833629e-11 -13.567889 9140.5322 9142.2788 12959.978 891.95413 -2.2850851e-10 -1.4833629e-11 Loop time of 1.152e-06 on 1 procs for 0 steps with 36 atoms 260.4% 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 | | 1.152e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87890 ave 87890 max 87890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87890 Ave neighs/atom = 2441.3889 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 10414.262980656274522 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 0.022148638572478847319 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022148638572478847319 9.5947019789275120871 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022148638572478847319 9.5947019789275120871 y final 0.01917681398607398377 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022148638572478847319 9.5947019789275120871 y final 0.01917681398607398377 8.3092601251689739428 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022148638572478847319 9.5947019789275120871 y final 0.01917681398607398377 8.3092601251689739428 z final 0.009584352319116310609 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022148638572478847319 9.5947019789275120871 y final 0.01917681398607398377 8.3092601251689739428 z final 0.009584352319116310609 4.1449737214308735034 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022148638572478847319 9.5947019789275120871 y final 0.01917681398607398377 8.3092601251689739428 z final 0.009584352319116310609 4.1449737214308735034 xy final -4.8006354846542365067 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022148638572478847319 9.5947019789275120871 y final 0.01917681398607398377 8.3092601251689739428 z final 0.009584352319116310609 4.1449737214308735034 xy final -4.8006354846542365067 xz final 1.1050793581635023479e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022148638572478847319 9.5947019789275120871 y final 0.01917681398607398377 8.3092601251689739428 z final 0.009584352319116310609 4.1449737214308735034 xy final -4.8006354846542365067 xz final 1.1050793581635023479e-15 yz final 5.2508332461897573013e-18 remap Changing box ... triclinic box = (0.022148639 0.019172008 0.0095819502) to (9.594702 8.3071776 4.1439349) with tilt (-4.7994323 1.1048024e-15 5.2495172e-18) triclinic box = (0.022148639 0.019176814 0.0095819502) to (9.594702 8.3092601 4.1439349) with tilt (-4.7994323 1.1048024e-15 5.2495172e-18) triclinic box = (0.022148639 0.019176814 0.0095843523) to (9.594702 8.3092601 4.1449737) with tilt (-4.7994323 1.1048024e-15 5.2495172e-18) triclinic box = (0.022148639 0.019176814 0.0095843523) to (9.594702 8.3092601 4.1449737) with tilt (-4.8006355 1.1048024e-15 5.2495172e-18) triclinic box = (0.022148639 0.019176814 0.0095843523) to (9.594702 8.3092601 4.1449737) with tilt (-4.8006355 1.1050794e-15 5.2495172e-18) triclinic box = (0.022148639 0.019176814 0.0095843523) to (9.594702 8.3092601 4.1449737) with tilt (-4.8006355 1.1050794e-15 5.2508332e-18) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18308956 estimated absolute RMS force accuracy = 1.6693867e-05 estimated relative force accuracy = 1.1593249e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 133 0.021138853 -13.567937 8056.121 8058.3271 11631.354 891.95982 3.0315442e-10 2.5010657e-10 -13.567937 8056.121 8058.3271 11631.354 891.95982 3.0315442e-10 2.5010657e-10 Loop time of 1.572e-06 on 1 procs for 0 steps with 36 atoms 190.8% 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 | | 1.572e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87774 ave 87774 max 87774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87774 Ave neighs/atom = 2438.1667 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 9248.6008272463132016 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 0.022154189609715057435 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022154189609715057435 9.5971066661402755216 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022154189609715057435 9.5971066661402755216 y final 0.019181620205118109918 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022154189609715057435 9.5971066661402755216 y final 0.019181620205118109918 8.3113426465036024382 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022154189609715057435 9.5971066661402755216 y final 0.019181620205118109918 8.3113426465036024382 z final 0.009586754412429373054 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022154189609715057435 9.5971066661402755216 y final 0.019181620205118109918 8.3113426465036024382 z final 0.009586754412429373054 4.1460125619625598503 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022154189609715057435 9.5971066661402755216 y final 0.019181620205118109918 8.3113426465036024382 z final 0.009586754412429373054 4.1460125619625598503 xy final -4.8018386514423703204 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022154189609715057435 9.5971066661402755216 y final 0.019181620205118109918 8.3113426465036024382 z final 0.009586754412429373054 4.1460125619625598503 xy final -4.8018386514423703204 xz final 1.1053563204086561301e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022154189609715057435 9.5971066661402755216 y final 0.019181620205118109918 8.3113426465036024382 z final 0.009586754412429373054 4.1460125619625598503 xy final -4.8018386514423703204 xz final 1.1053563204086561301e-15 yz final 5.2521492444970729127e-18 remap Changing box ... triclinic box = (0.02215419 0.019176814 0.0095843523) to (9.5971067 8.3092601 4.1449737) with tilt (-4.8006355 1.1050794e-15 5.2508332e-18) triclinic box = (0.02215419 0.01918162 0.0095843523) to (9.5971067 8.3113426 4.1449737) with tilt (-4.8006355 1.1050794e-15 5.2508332e-18) triclinic box = (0.02215419 0.01918162 0.0095867544) to (9.5971067 8.3113426 4.1460126) with tilt (-4.8006355 1.1050794e-15 5.2508332e-18) triclinic box = (0.02215419 0.01918162 0.0095867544) to (9.5971067 8.3113426 4.1460126) with tilt (-4.8018387 1.1050794e-15 5.2508332e-18) triclinic box = (0.02215419 0.01918162 0.0095867544) to (9.5971067 8.3113426 4.1460126) with tilt (-4.8018387 1.1053563e-15 5.2508332e-18) triclinic box = (0.02215419 0.01918162 0.0095867544) to (9.5971067 8.3113426 4.1460126) with tilt (-4.8018387 1.1053563e-15 5.2521492e-18) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18308699 estimated absolute RMS force accuracy = 1.6692341e-05 estimated relative force accuracy = 1.1592189e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 2 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 133 0.019135552 -13.567974 6977.8178 6978.9618 10307.723 890.57171 -2.5828637e-10 2.5741615e-09 -13.567974 6977.8178 6978.9618 10307.723 890.57171 -2.5828637e-10 2.5741615e-09 Loop time of 9.82e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87634 ave 87634 max 87634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87634 Ave neighs/atom = 2434.2778 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 8088.1674200041989025 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 0.022159740646951267551 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022159740646951267551 9.599511353353038956 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022159740646951267551 9.599511353353038956 y final 0.019186426424162239535 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022159740646951267551 9.599511353353038956 y final 0.019186426424162239535 8.31342516783823271 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022159740646951267551 9.599511353353038956 y final 0.019186426424162239535 8.31342516783823271 z final 0.0095891565057424337642 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022159740646951267551 9.599511353353038956 y final 0.019186426424162239535 8.31342516783823271 z final 0.0095891565057424337642 4.1470514024942470854 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022159740646951267551 9.599511353353038956 y final 0.019186426424162239535 8.31342516783823271 z final 0.0095891565057424337642 4.1470514024942470854 xy final -4.8030418182305041341 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022159740646951267551 9.599511353353038956 y final 0.019186426424162239535 8.31342516783823271 z final 0.0095891565057424337642 4.1470514024942470854 xy final -4.8030418182305041341 xz final 1.1056332826538099123e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022159740646951267551 9.599511353353038956 y final 0.019186426424162239535 8.31342516783823271 z final 0.0095891565057424337642 4.1470514024942470854 xy final -4.8030418182305041341 xz final 1.1056332826538099123e-15 yz final 5.2534652428043885242e-18 remap Changing box ... triclinic box = (0.022159741 0.01918162 0.0095867544) to (9.5995114 8.3113426 4.1460126) with tilt (-4.8018387 1.1053563e-15 5.2521492e-18) triclinic box = (0.022159741 0.019186426 0.0095867544) to (9.5995114 8.3134252 4.1460126) with tilt (-4.8018387 1.1053563e-15 5.2521492e-18) triclinic box = (0.022159741 0.019186426 0.0095891565) to (9.5995114 8.3134252 4.1470514) with tilt (-4.8018387 1.1053563e-15 5.2521492e-18) triclinic box = (0.022159741 0.019186426 0.0095891565) to (9.5995114 8.3134252 4.1470514) with tilt (-4.8030418 1.1053563e-15 5.2521492e-18) triclinic box = (0.022159741 0.019186426 0.0095891565) to (9.5995114 8.3134252 4.1470514) with tilt (-4.8030418 1.1056333e-15 5.2521492e-18) triclinic box = (0.022159741 0.019186426 0.0095891565) to (9.5995114 8.3134252 4.1470514) with tilt (-4.8030418 1.1056333e-15 5.2534652e-18) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18308443 estimated absolute RMS force accuracy = 1.6690817e-05 estimated relative force accuracy = 1.1591131e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 133 0.017143352 -13.568003 5901.941 5902.2771 8990.3479 889.75976 -1.1397803e-09 -3.2648091e-09 -13.568003 5901.941 5902.2771 8990.3479 889.75976 -1.1397803e-09 -3.2648091e-09 Loop time of 8.91e-07 on 1 procs for 0 steps with 36 atoms 112.2% 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 | | 8.91e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87534 ave 87534 max 87534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87534 Ave neighs/atom = 2431.5 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 6931.5220240277694757 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 0.022165291684187477667 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022165291684187477667 9.6019160405658023905 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022165291684187477667 9.6019160405658023905 y final 0.019191232643206365682 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022165291684187477667 9.6019160405658023905 y final 0.019191232643206365682 8.3155076891728612054 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022165291684187477667 9.6019160405658023905 y final 0.019191232643206365682 8.3155076891728612054 z final 0.0095915585990554962093 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022165291684187477667 9.6019160405658023905 y final 0.019191232643206365682 8.3155076891728612054 z final 0.0095915585990554962093 4.1480902430259334324 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022165291684187477667 9.6019160405658023905 y final 0.019191232643206365682 8.3155076891728612054 z final 0.0095915585990554962093 4.1480902430259334324 xy final -4.8042449850186379479 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022165291684187477667 9.6019160405658023905 y final 0.019191232643206365682 8.3155076891728612054 z final 0.0095915585990554962093 4.1480902430259334324 xy final -4.8042449850186379479 xz final 1.1059102448989636945e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022165291684187477667 9.6019160405658023905 y final 0.019191232643206365682 8.3155076891728612054 z final 0.0095915585990554962093 4.1480902430259334324 xy final -4.8042449850186379479 xz final 1.1059102448989636945e-15 yz final 5.2547812411117041356e-18 remap Changing box ... triclinic box = (0.022165292 0.019186426 0.0095891565) to (9.601916 8.3134252 4.1470514) with tilt (-4.8030418 1.1056333e-15 5.2534652e-18) triclinic box = (0.022165292 0.019191233 0.0095891565) to (9.601916 8.3155077 4.1470514) with tilt (-4.8030418 1.1056333e-15 5.2534652e-18) triclinic box = (0.022165292 0.019191233 0.0095915586) to (9.601916 8.3155077 4.1480902) with tilt (-4.8030418 1.1056333e-15 5.2534652e-18) triclinic box = (0.022165292 0.019191233 0.0095915586) to (9.601916 8.3155077 4.1480902) with tilt (-4.804245 1.1056333e-15 5.2534652e-18) triclinic box = (0.022165292 0.019191233 0.0095915586) to (9.601916 8.3155077 4.1480902) with tilt (-4.804245 1.1059102e-15 5.2534652e-18) triclinic box = (0.022165292 0.019191233 0.0095915586) to (9.601916 8.3155077 4.1480902) with tilt (-4.804245 1.1059102e-15 5.2547812e-18) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18308186 estimated absolute RMS force accuracy = 1.6689297e-05 estimated relative force accuracy = 1.1590075e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 133 0.015162858 -13.568031 4828.8378 4829.4101 7671.9356 889.1985 -4.3188238e-10 7.007797e-10 -13.568031 4828.8378 4829.4101 7671.9356 889.1985 -4.3188238e-10 7.007797e-10 Loop time of 1.162e-06 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87469 ave 87469 max 87469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87469 Ave neighs/atom = 2429.6944 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 5776.7278349176222036 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 0.022170842721423687782 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022170842721423687782 9.6043207277785676013 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022170842721423687782 9.6043207277785676013 y final 0.019196038862250498769 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022170842721423687782 9.6043207277785676013 y final 0.019196038862250498769 8.3175902105074897008 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022170842721423687782 9.6043207277785676013 y final 0.019196038862250498769 8.3175902105074897008 z final 0.0095939606923685586543 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022170842721423687782 9.6043207277785676013 y final 0.019196038862250498769 8.3175902105074897008 z final 0.0095939606923685586543 4.1491290835576206675 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022170842721423687782 9.6043207277785676013 y final 0.019196038862250498769 8.3175902105074897008 z final 0.0095939606923685586543 4.1491290835576206675 xy final -4.8054481518067726498 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022170842721423687782 9.6043207277785676013 y final 0.019196038862250498769 8.3175902105074897008 z final 0.0095939606923685586543 4.1491290835576206675 xy final -4.8054481518067726498 xz final 1.1061872071441174767e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022170842721423687782 9.6043207277785676013 y final 0.019196038862250498769 8.3175902105074897008 z final 0.0095939606923685586543 4.1491290835576206675 xy final -4.8054481518067726498 xz final 1.1061872071441174767e-15 yz final 5.2560972394190197471e-18 remap Changing box ... triclinic box = (0.022170843 0.019191233 0.0095915586) to (9.6043207 8.3155077 4.1480902) with tilt (-4.804245 1.1059102e-15 5.2547812e-18) triclinic box = (0.022170843 0.019196039 0.0095915586) to (9.6043207 8.3175902 4.1480902) with tilt (-4.804245 1.1059102e-15 5.2547812e-18) triclinic box = (0.022170843 0.019196039 0.0095939607) to (9.6043207 8.3175902 4.1491291) with tilt (-4.804245 1.1059102e-15 5.2547812e-18) triclinic box = (0.022170843 0.019196039 0.0095939607) to (9.6043207 8.3175902 4.1491291) with tilt (-4.8054482 1.1059102e-15 5.2547812e-18) triclinic box = (0.022170843 0.019196039 0.0095939607) to (9.6043207 8.3175902 4.1491291) with tilt (-4.8054482 1.1061872e-15 5.2547812e-18) triclinic box = (0.022170843 0.019196039 0.0095939607) to (9.6043207 8.3175902 4.1491291) with tilt (-4.8054482 1.1061872e-15 5.2560972e-18) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1830793 estimated absolute RMS force accuracy = 1.6687778e-05 estimated relative force accuracy = 1.1589021e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 133 0.013179309 -13.568055 3759.6482 3760.1766 6361.28 889.21881 -9.8407765e-10 1.0543264e-09 -13.568055 3759.6482 3760.1766 6361.28 889.21881 -9.8407765e-10 1.0543264e-09 Loop time of 1.192e-06 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87369 ave 87369 max 87369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87369 Ave neighs/atom = 2426.9167 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 4627.0349479573442295 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 0.022176393758659897898 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022176393758659897898 9.6067254149913310357 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022176393758659897898 9.6067254149913310357 y final 0.019200845081294624916 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022176393758659897898 9.6067254149913310357 y final 0.019200845081294624916 8.3196727318421181963 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022176393758659897898 9.6067254149913310357 y final 0.019200845081294624916 8.3196727318421181963 z final 0.0095963627856816193645 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022176393758659897898 9.6067254149913310357 y final 0.019200845081294624916 8.3196727318421181963 z final 0.0095963627856816193645 4.1501679240893079026 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022176393758659897898 9.6067254149913310357 y final 0.019200845081294624916 8.3196727318421181963 z final 0.0095963627856816193645 4.1501679240893079026 xy final -4.8066513185949064635 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022176393758659897898 9.6067254149913310357 y final 0.019200845081294624916 8.3196727318421181963 z final 0.0095963627856816193645 4.1501679240893079026 xy final -4.8066513185949064635 xz final 1.1064641693892712588e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022176393758659897898 9.6067254149913310357 y final 0.019200845081294624916 8.3196727318421181963 z final 0.0095963627856816193645 4.1501679240893079026 xy final -4.8066513185949064635 xz final 1.1064641693892712588e-15 yz final 5.2574132377263353585e-18 remap Changing box ... triclinic box = (0.022176394 0.019196039 0.0095939607) to (9.6067254 8.3175902 4.1491291) with tilt (-4.8054482 1.1061872e-15 5.2560972e-18) triclinic box = (0.022176394 0.019200845 0.0095939607) to (9.6067254 8.3196727 4.1491291) with tilt (-4.8054482 1.1061872e-15 5.2560972e-18) triclinic box = (0.022176394 0.019200845 0.0095963628) to (9.6067254 8.3196727 4.1501679) with tilt (-4.8054482 1.1061872e-15 5.2560972e-18) triclinic box = (0.022176394 0.019200845 0.0095963628) to (9.6067254 8.3196727 4.1501679) with tilt (-4.8066513 1.1061872e-15 5.2560972e-18) triclinic box = (0.022176394 0.019200845 0.0095963628) to (9.6067254 8.3196727 4.1501679) with tilt (-4.8066513 1.1064642e-15 5.2560972e-18) triclinic box = (0.022176394 0.019200845 0.0095963628) to (9.6067254 8.3196727 4.1501679) with tilt (-4.8066513 1.1064642e-15 5.2574132e-18) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18307674 estimated absolute RMS force accuracy = 1.6686263e-05 estimated relative force accuracy = 1.1587968e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 133 0.011191169 -13.56807 2692.2242 2693.6297 5054.5933 888.59109 8.7636211e-12 4.2298881e-10 -13.56807 2692.2242 2693.6297 5054.5933 888.59109 8.7636211e-12 4.2298881e-10 Loop time of 1.612e-06 on 1 procs for 0 steps with 36 atoms 186.1% 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 | | 1.612e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87316 ave 87316 max 87316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87316 Ave neighs/atom = 2425.4444 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 3480.1490753766838679 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 0.022181944795896108014 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022181944795896108014 9.6091301022040944702 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022181944795896108014 9.6091301022040944702 y final 0.019205651300338754534 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022181944795896108014 9.6091301022040944702 y final 0.019205651300338754534 8.3217552531767466917 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022181944795896108014 9.6091301022040944702 y final 0.019205651300338754534 8.3217552531767466917 z final 0.0095987648789946818095 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022181944795896108014 9.6091301022040944702 y final 0.019205651300338754534 8.3217552531767466917 z final 0.0095987648789946818095 4.1512067646209942495 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022181944795896108014 9.6091301022040944702 y final 0.019205651300338754534 8.3217552531767466917 z final 0.0095987648789946818095 4.1512067646209942495 xy final -4.8078544853830402772 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022181944795896108014 9.6091301022040944702 y final 0.019205651300338754534 8.3217552531767466917 z final 0.0095987648789946818095 4.1512067646209942495 xy final -4.8078544853830402772 xz final 1.1067411316344248438e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022181944795896108014 9.6091301022040944702 y final 0.019205651300338754534 8.3217552531767466917 z final 0.0095987648789946818095 4.1512067646209942495 xy final -4.8078544853830402772 xz final 1.1067411316344248438e-15 yz final 5.25872923603365097e-18 remap Changing box ... triclinic box = (0.022181945 0.019200845 0.0095963628) to (9.6091301 8.3196727 4.1501679) with tilt (-4.8066513 1.1064642e-15 5.2574132e-18) triclinic box = (0.022181945 0.019205651 0.0095963628) to (9.6091301 8.3217553 4.1501679) with tilt (-4.8066513 1.1064642e-15 5.2574132e-18) triclinic box = (0.022181945 0.019205651 0.0095987649) to (9.6091301 8.3217553 4.1512068) with tilt (-4.8066513 1.1064642e-15 5.2574132e-18) triclinic box = (0.022181945 0.019205651 0.0095987649) to (9.6091301 8.3217553 4.1512068) with tilt (-4.8078545 1.1064642e-15 5.2574132e-18) triclinic box = (0.022181945 0.019205651 0.0095987649) to (9.6091301 8.3217553 4.1512068) with tilt (-4.8078545 1.1067411e-15 5.2574132e-18) triclinic box = (0.022181945 0.019205651 0.0095987649) to (9.6091301 8.3217553 4.1512068) with tilt (-4.8078545 1.1067411e-15 5.2587292e-18) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18307417 estimated absolute RMS force accuracy = 1.668475e-05 estimated relative force accuracy = 1.1586918e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 133 0.0092197129 -13.568088 1630.2333 1631.3673 3750.1043 888.38531 -2.0878501e-09 -1.8888859e-09 -13.568088 1630.2333 1631.3673 3750.1043 888.38531 -2.0878501e-09 -1.8888859e-09 Loop time of 1.263e-06 on 1 procs for 0 steps with 36 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.263e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87275 ave 87275 max 87275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87275 Ave neighs/atom = 2424.3056 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" variable minpress string $(abs(press)) variable minpress string 2337.2349779790001776 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 0.022187495833132318129 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022187495833132318129 9.6115347894168579046 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022187495833132318129 9.6115347894168579046 y final 0.019210457519382884151 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022187495833132318129 9.6115347894168579046 y final 0.019210457519382884151 8.3238377745113751871 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022187495833132318129 9.6115347894168579046 y final 0.019210457519382884151 8.3238377745113751871 z final 0.0096011669723077425198 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022187495833132318129 9.6115347894168579046 y final 0.019210457519382884151 8.3238377745113751871 z final 0.0096011669723077425198 4.1522456051526814846 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022187495833132318129 9.6115347894168579046 y final 0.019210457519382884151 8.3238377745113751871 z final 0.0096011669723077425198 4.1522456051526814846 xy final -4.8090576521711740909 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022187495833132318129 9.6115347894168579046 y final 0.019210457519382884151 8.3238377745113751871 z final 0.0096011669723077425198 4.1522456051526814846 xy final -4.8090576521711740909 xz final 1.107018093879578626e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022187495833132318129 9.6115347894168579046 y final 0.019210457519382884151 8.3238377745113751871 z final 0.0096011669723077425198 4.1522456051526814846 xy final -4.8090576521711740909 xz final 1.107018093879578626e-15 yz final 5.2600452343409665814e-18 remap Changing box ... triclinic box = (0.022187496 0.019205651 0.0095987649) to (9.6115348 8.3217553 4.1512068) with tilt (-4.8078545 1.1067411e-15 5.2587292e-18) triclinic box = (0.022187496 0.019210458 0.0095987649) to (9.6115348 8.3238378 4.1512068) with tilt (-4.8078545 1.1067411e-15 5.2587292e-18) triclinic box = (0.022187496 0.019210458 0.009601167) to (9.6115348 8.3238378 4.1522456) with tilt (-4.8078545 1.1067411e-15 5.2587292e-18) triclinic box = (0.022187496 0.019210458 0.009601167) to (9.6115348 8.3238378 4.1522456) with tilt (-4.8090577 1.1067411e-15 5.2587292e-18) triclinic box = (0.022187496 0.019210458 0.009601167) to (9.6115348 8.3238378 4.1522456) with tilt (-4.8090577 1.1070181e-15 5.2587292e-18) triclinic box = (0.022187496 0.019210458 0.009601167) to (9.6115348 8.3238378 4.1522456) with tilt (-4.8090577 1.1070181e-15 5.2600452e-18) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18307161 estimated absolute RMS force accuracy = 1.668324e-05 estimated relative force accuracy = 1.1585869e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 133 0.007256988 -13.56809 570.4592 571.63928 2451.5629 889.56515 -2.146614e-09 -2.1446938e-09 -13.56809 570.4592 571.63928 2451.5629 889.56515 -2.146614e-09 -2.1446938e-09 Loop time of 1.273e-06 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87220 ave 87220 max 87220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87220 Ave neighs/atom = 2422.7778 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 1197.8871192578842511 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 0.022193046870368528245 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022193046870368528245 9.6139394766296231154 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022193046870368528245 9.6139394766296231154 y final 0.019215263738427013768 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022193046870368528245 9.6139394766296231154 y final 0.019215263738427013768 8.3259202958460054589 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022193046870368528245 9.6139394766296231154 y final 0.019215263738427013768 8.3259202958460054589 z final 0.0096035690656208049648 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022193046870368528245 9.6139394766296231154 y final 0.019215263738427013768 8.3259202958460054589 z final 0.0096035690656208049648 4.1532844456843687198 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022193046870368528245 9.6139394766296231154 y final 0.019215263738427013768 8.3259202958460054589 z final 0.0096035690656208049648 4.1532844456843687198 xy final -4.8102608189593079047 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022193046870368528245 9.6139394766296231154 y final 0.019215263738427013768 8.3259202958460054589 z final 0.0096035690656208049648 4.1532844456843687198 xy final -4.8102608189593079047 xz final 1.1072950561247326054e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022193046870368528245 9.6139394766296231154 y final 0.019215263738427013768 8.3259202958460054589 z final 0.0096035690656208049648 4.1532844456843687198 xy final -4.8102608189593079047 xz final 1.1072950561247326054e-15 yz final 5.2613612326482829632e-18 remap Changing box ... triclinic box = (0.022193047 0.019210458 0.009601167) to (9.6139395 8.3238378 4.1522456) with tilt (-4.8090577 1.1070181e-15 5.2600452e-18) triclinic box = (0.022193047 0.019215264 0.009601167) to (9.6139395 8.3259203 4.1522456) with tilt (-4.8090577 1.1070181e-15 5.2600452e-18) triclinic box = (0.022193047 0.019215264 0.0096035691) to (9.6139395 8.3259203 4.1532844) with tilt (-4.8090577 1.1070181e-15 5.2600452e-18) triclinic box = (0.022193047 0.019215264 0.0096035691) to (9.6139395 8.3259203 4.1532844) with tilt (-4.8102608 1.1070181e-15 5.2600452e-18) triclinic box = (0.022193047 0.019215264 0.0096035691) to (9.6139395 8.3259203 4.1532844) with tilt (-4.8102608 1.1072951e-15 5.2600452e-18) triclinic box = (0.022193047 0.019215264 0.0096035691) to (9.6139395 8.3259203 4.1532844) with tilt (-4.8102608 1.1072951e-15 5.2613612e-18) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18306905 estimated absolute RMS force accuracy = 1.6681732e-05 estimated relative force accuracy = 1.1584822e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 133 0.0052885188 -13.56809 -486.92064 -485.77941 1157.5266 890.22303 -6.2590249e-10 9.24161e-10 -13.56809 -486.92064 -485.77941 1157.5266 890.22303 -6.2590249e-10 9.24161e-10 Loop time of 8.01e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87138 ave 87138 max 87138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87138 Ave neighs/atom = 2420.5 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 61.608851355374866898 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 0.022198597907604738361 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022198597907604738361 9.6163441638423865498 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022198597907604738361 9.6163441638423865498 y final 0.019220069957471139915 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022198597907604738361 9.6163441638423865498 y final 0.019220069957471139915 8.3280028171806339543 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022198597907604738361 9.6163441638423865498 y final 0.019220069957471139915 8.3280028171806339543 z final 0.0096059711589338674098 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022198597907604738361 9.6163441638423865498 y final 0.019220069957471139915 8.3280028171806339543 z final 0.0096059711589338674098 4.1543232862160550667 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022198597907604738361 9.6163441638423865498 y final 0.019220069957471139915 8.3280028171806339543 z final 0.0096059711589338674098 4.1543232862160550667 xy final -4.8114639857474417184 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022198597907604738361 9.6163441638423865498 y final 0.019220069957471139915 8.3280028171806339543 z final 0.0096059711589338674098 4.1543232862160550667 xy final -4.8114639857474417184 xz final 1.1075720183698861904e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022198597907604738361 9.6163441638423865498 y final 0.019220069957471139915 8.3280028171806339543 z final 0.0096059711589338674098 4.1543232862160550667 xy final -4.8114639857474417184 xz final 1.1075720183698861904e-15 yz final 5.2626772309555985747e-18 remap Changing box ... triclinic box = (0.022198598 0.019215264 0.0096035691) to (9.6163442 8.3259203 4.1532844) with tilt (-4.8102608 1.1072951e-15 5.2613612e-18) triclinic box = (0.022198598 0.01922007 0.0096035691) to (9.6163442 8.3280028 4.1532844) with tilt (-4.8102608 1.1072951e-15 5.2613612e-18) triclinic box = (0.022198598 0.01922007 0.0096059712) to (9.6163442 8.3280028 4.1543233) with tilt (-4.8102608 1.1072951e-15 5.2613612e-18) triclinic box = (0.022198598 0.01922007 0.0096059712) to (9.6163442 8.3280028 4.1543233) with tilt (-4.811464 1.1072951e-15 5.2613612e-18) triclinic box = (0.022198598 0.01922007 0.0096059712) to (9.6163442 8.3280028 4.1543233) with tilt (-4.811464 1.107572e-15 5.2613612e-18) triclinic box = (0.022198598 0.01922007 0.0096059712) to (9.6163442 8.3280028 4.1543233) with tilt (-4.811464 1.107572e-15 5.2626772e-18) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18306649 estimated absolute RMS force accuracy = 1.6680228e-05 estimated relative force accuracy = 1.1583777e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 133 0.0034799557 -13.5681 -1541.7701 -1540.3965 -135.94045 889.80232 -9.5481149e-11 1.5658895e-09 -13.5681 -1541.7701 -1540.3965 -135.94045 889.80232 -9.5481149e-11 1.5658895e-09 Loop time of 1.303e-06 on 1 procs for 0 steps with 36 atoms 153.5% 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 | | 1.303e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87062 ave 87062 max 87062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87062 Ave neighs/atom = 2418.3889 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 0.022204148944840948476 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022204148944840948476 9.6187488510551499843 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022204148944840948476 9.6187488510551499843 y final 0.019224876176515269532 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022204148944840948476 9.6187488510551499843 y final 0.019224876176515269532 8.3300853385152624497 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022204148944840948476 9.6187488510551499843 y final 0.019224876176515269532 8.3300853385152624497 z final 0.0096083732522469281201 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022204148944840948476 9.6187488510551499843 y final 0.019224876176515269532 8.3300853385152624497 z final 0.0096083732522469281201 4.1553621267477423018 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022204148944840948476 9.6187488510551499843 y final 0.019224876176515269532 8.3300853385152624497 z final 0.0096083732522469281201 4.1553621267477423018 xy final -4.8126671525355755321 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022204148944840948476 9.6187488510551499843 y final 0.019224876176515269532 8.3300853385152624497 z final 0.0096083732522469281201 4.1553621267477423018 xy final -4.8126671525355755321 xz final 1.1078489806150399725e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022204148944840948476 9.6187488510551499843 y final 0.019224876176515269532 8.3300853385152624497 z final 0.0096083732522469281201 4.1553621267477423018 xy final -4.8126671525355755321 xz final 1.1078489806150399725e-15 yz final 5.2639932292629141861e-18 remap Changing box ... triclinic box = (0.022204149 0.01922007 0.0096059712) to (9.6187489 8.3280028 4.1543233) with tilt (-4.811464 1.107572e-15 5.2626772e-18) triclinic box = (0.022204149 0.019224876 0.0096059712) to (9.6187489 8.3300853 4.1543233) with tilt (-4.811464 1.107572e-15 5.2626772e-18) triclinic box = (0.022204149 0.019224876 0.0096083733) to (9.6187489 8.3300853 4.1553621) with tilt (-4.811464 1.107572e-15 5.2626772e-18) triclinic box = (0.022204149 0.019224876 0.0096083733) to (9.6187489 8.3300853 4.1553621) with tilt (-4.8126672 1.107572e-15 5.2626772e-18) triclinic box = (0.022204149 0.019224876 0.0096083733) to (9.6187489 8.3300853 4.1553621) with tilt (-4.8126672 1.107849e-15 5.2626772e-18) triclinic box = (0.022204149 0.019224876 0.0096083733) to (9.6187489 8.3300853 4.1553621) with tilt (-4.8126672 1.107849e-15 5.2639932e-18) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18306392 estimated absolute RMS force accuracy = 1.6678726e-05 estimated relative force accuracy = 1.1582734e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 133 0.0021022184 -13.568085 -2592.0616 -2590.4588 -1423.3027 889.60339 1.9023469e-09 2.661557e-09 -13.568085 -2592.0616 -2590.4588 -1423.3027 889.60339 1.9023469e-09 2.661557e-09 Loop time of 9.82e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87007 ave 87007 max 87007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87007 Ave neighs/atom = 2416.8611 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 if "$(abs(press))<$(v_minpress)" then "variable minpress string $(abs(press))" "variable argminscale string $(v_currscale)" "variable argminstep string $(v_stepnum)" next stepnum jump SELF startloop change_box all x final $(v_currscale*v_xlo_orig) $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022209699982077162062 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022209699982077162062 9.6211535382679151951 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022209699982077162062 9.6211535382679151951 y final 0.01922968239555939915 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022209699982077162062 9.6211535382679151951 y final 0.01922968239555939915 8.3321678598498927215 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022209699982077162062 9.6211535382679151951 y final 0.01922968239555939915 8.3321678598498927215 z final 0.0096107753455599905651 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022209699982077162062 9.6211535382679151951 y final 0.01922968239555939915 8.3321678598498927215 z final 0.0096107753455599905651 4.1564009672794295369 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022209699982077162062 9.6211535382679151951 y final 0.01922968239555939915 8.3321678598498927215 z final 0.0096107753455599905651 4.1564009672794295369 xy final -4.813870319323710234 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022209699982077162062 9.6211535382679151951 y final 0.01922968239555939915 8.3321678598498927215 z final 0.0096107753455599905651 4.1564009672794295369 xy final -4.813870319323710234 xz final 1.1081259428601937547e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022209699982077162062 9.6211535382679151951 y final 0.01922968239555939915 8.3321678598498927215 z final 0.0096107753455599905651 4.1564009672794295369 xy final -4.813870319323710234 xz final 1.1081259428601937547e-15 yz final 5.265309227570230568e-18 remap Changing box ... triclinic box = (0.0222097 0.019224876 0.0096083733) to (9.6211535 8.3300853 4.1553621) with tilt (-4.8126672 1.107849e-15 5.2639932e-18) triclinic box = (0.0222097 0.019229682 0.0096083733) to (9.6211535 8.3321679 4.1553621) with tilt (-4.8126672 1.107849e-15 5.2639932e-18) triclinic box = (0.0222097 0.019229682 0.0096107753) to (9.6211535 8.3321679 4.156401) with tilt (-4.8126672 1.107849e-15 5.2639932e-18) triclinic box = (0.0222097 0.019229682 0.0096107753) to (9.6211535 8.3321679 4.156401) with tilt (-4.8138703 1.107849e-15 5.2639932e-18) triclinic box = (0.0222097 0.019229682 0.0096107753) to (9.6211535 8.3321679 4.156401) with tilt (-4.8138703 1.1081259e-15 5.2639932e-18) triclinic box = (0.0222097 0.019229682 0.0096107753) to (9.6211535 8.3321679 4.156401) with tilt (-4.8138703 1.1081259e-15 5.2653092e-18) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18306136 estimated absolute RMS force accuracy = 1.6677226e-05 estimated relative force accuracy = 1.1581693e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 133 0.0016459667 -13.568065 -3639.0117 -3637.5961 -2703.7266 889.44793 1.7676297e-09 3.1626075e-09 -13.568065 -3639.0117 -3637.5961 -2703.7266 889.44793 1.7676297e-09 3.1626075e-09 Loop time of 1.342e-06 on 1 procs for 0 steps with 36 atoms 223.5% 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 | | 1.342e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86876 ave 86876 max 86876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86876 Ave neighs/atom = 2413.2222 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 0.022215251019313368708 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022215251019313368708 9.6235582254806768532 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022215251019313368708 9.6235582254806768532 y final 0.019234488614603525297 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022215251019313368708 9.6235582254806768532 y final 0.019234488614603525297 8.3342503811845194406 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022215251019313368708 9.6235582254806768532 y final 0.019234488614603525297 8.3342503811845194406 z final 0.0096131774388730512754 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022215251019313368708 9.6235582254806768532 y final 0.019234488614603525297 8.3342503811845194406 z final 0.0096131774388730512754 4.1574398078111158839 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022215251019313368708 9.6235582254806768532 y final 0.019234488614603525297 8.3342503811845194406 z final 0.0096131774388730512754 4.1574398078111158839 xy final -4.8150734861118431596 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022215251019313368708 9.6235582254806768532 y final 0.019234488614603525297 8.3342503811845194406 z final 0.0096131774388730512754 4.1574398078111158839 xy final -4.8150734861118431596 xz final 1.1084029051053473397e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022215251019313368708 9.6235582254806768532 y final 0.019234488614603525297 8.3342503811845194406 z final 0.0096131774388730512754 4.1574398078111158839 xy final -4.8150734861118431596 xz final 1.1084029051053473397e-15 yz final 5.266625225877545409e-18 remap Changing box ... triclinic box = (0.022215251 0.019229682 0.0096107753) to (9.6235582 8.3321679 4.156401) with tilt (-4.8138703 1.1081259e-15 5.2653092e-18) triclinic box = (0.022215251 0.019234489 0.0096107753) to (9.6235582 8.3342504 4.156401) with tilt (-4.8138703 1.1081259e-15 5.2653092e-18) triclinic box = (0.022215251 0.019234489 0.0096131774) to (9.6235582 8.3342504 4.1574398) with tilt (-4.8138703 1.1081259e-15 5.2653092e-18) triclinic box = (0.022215251 0.019234489 0.0096131774) to (9.6235582 8.3342504 4.1574398) with tilt (-4.8150735 1.1081259e-15 5.2653092e-18) triclinic box = (0.022215251 0.019234489 0.0096131774) to (9.6235582 8.3342504 4.1574398) with tilt (-4.8150735 1.1084029e-15 5.2653092e-18) triclinic box = (0.022215251 0.019234489 0.0096131774) to (9.6235582 8.3342504 4.1574398) with tilt (-4.8150735 1.1084029e-15 5.2666252e-18) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1830588 estimated absolute RMS force accuracy = 1.667573e-05 estimated relative force accuracy = 1.1580654e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 2 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 133 0.0029433854 -13.568063 -4682.9569 -4683.3314 -3985.3188 888.64149 1.4241968e-09 -1.5164166e-09 -13.568063 -4682.9569 -4683.3314 -3985.3188 888.64149 1.4241968e-09 -1.5164166e-09 Loop time of 1.323e-06 on 1 procs for 0 steps with 36 atoms 151.2% 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 | | 1.323e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86840 ave 86840 max 86840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86840 Ave neighs/atom = 2412.2222 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 0.022220802056549578823 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022220802056549578823 9.625962912693442064 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022220802056549578823 9.625962912693442064 y final 0.019239294833647654914 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022220802056549578823 9.625962912693442064 y final 0.019239294833647654914 8.3363329025191497124 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022220802056549578823 9.625962912693442064 y final 0.019239294833647654914 8.3363329025191497124 z final 0.0096155795321861137204 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022220802056549578823 9.625962912693442064 y final 0.019239294833647654914 8.3363329025191497124 z final 0.0096155795321861137204 4.158478648342803119 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022220802056549578823 9.625962912693442064 y final 0.019239294833647654914 8.3363329025191497124 z final 0.0096155795321861137204 4.158478648342803119 xy final -4.8162766528999769733 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022220802056549578823 9.625962912693442064 y final 0.019239294833647654914 8.3363329025191497124 z final 0.0096155795321861137204 4.158478648342803119 xy final -4.8162766528999769733 xz final 1.1086798673505013191e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022220802056549578823 9.625962912693442064 y final 0.019239294833647654914 8.3363329025191497124 z final 0.0096155795321861137204 4.158478648342803119 xy final -4.8162766528999769733 xz final 1.1086798673505013191e-15 yz final 5.2679412241848617909e-18 remap Changing box ... triclinic box = (0.022220802 0.019234489 0.0096131774) to (9.6259629 8.3342504 4.1574398) with tilt (-4.8150735 1.1084029e-15 5.2666252e-18) triclinic box = (0.022220802 0.019239295 0.0096131774) to (9.6259629 8.3363329 4.1574398) with tilt (-4.8150735 1.1084029e-15 5.2666252e-18) triclinic box = (0.022220802 0.019239295 0.0096155795) to (9.6259629 8.3363329 4.1584786) with tilt (-4.8150735 1.1084029e-15 5.2666252e-18) triclinic box = (0.022220802 0.019239295 0.0096155795) to (9.6259629 8.3363329 4.1584786) with tilt (-4.8162767 1.1084029e-15 5.2666252e-18) triclinic box = (0.022220802 0.019239295 0.0096155795) to (9.6259629 8.3363329 4.1584786) with tilt (-4.8162767 1.1086799e-15 5.2666252e-18) triclinic box = (0.022220802 0.019239295 0.0096155795) to (9.6259629 8.3363329 4.1584786) with tilt (-4.8162767 1.1086799e-15 5.2679412e-18) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18305625 estimated absolute RMS force accuracy = 1.6674236e-05 estimated relative force accuracy = 1.1579616e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 133 0.0049076727 -13.568043 -5724.0818 -5723.4722 -5260.3019 887.95348 -7.1328938e-10 -2.7890977e-09 -13.568043 -5724.0818 -5723.4722 -5260.3019 887.95348 -7.1328938e-10 -2.7890977e-09 Loop time of 1.363e-06 on 1 procs for 0 steps with 36 atoms 146.7% 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 | | 1.363e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86836 ave 86836 max 86836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86836 Ave neighs/atom = 2412.1111 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 0.02222635309378578547 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.02222635309378578547 9.6283675999062037221 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.02222635309378578547 9.6283675999062037221 y final 0.019244101052691781062 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.02222635309378578547 9.6283675999062037221 y final 0.019244101052691781062 8.3384154238537764314 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.02222635309378578547 9.6283675999062037221 y final 0.019244101052691781062 8.3384154238537764314 z final 0.0096179816254991744306 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.02222635309378578547 9.6283675999062037221 y final 0.019244101052691781062 8.3384154238537764314 z final 0.0096179816254991744306 4.1595174888744894659 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.02222635309378578547 9.6283675999062037221 y final 0.019244101052691781062 8.3384154238537764314 z final 0.0096179816254991744306 4.1595174888744894659 xy final -4.817479819688110787 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.02222635309378578547 9.6283675999062037221 y final 0.019244101052691781062 8.3384154238537764314 z final 0.0096179816254991744306 4.1595174888744894659 xy final -4.817479819688110787 xz final 1.108956829595654904e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.02222635309378578547 9.6283675999062037221 y final 0.019244101052691781062 8.3384154238537764314 z final 0.0096179816254991744306 4.1595174888744894659 xy final -4.817479819688110787 xz final 1.108956829595654904e-15 yz final 5.2692572224921766319e-18 remap Changing box ... triclinic box = (0.022226353 0.019239295 0.0096155795) to (9.6283676 8.3363329 4.1584786) with tilt (-4.8162767 1.1086799e-15 5.2679412e-18) triclinic box = (0.022226353 0.019244101 0.0096155795) to (9.6283676 8.3384154 4.1584786) with tilt (-4.8162767 1.1086799e-15 5.2679412e-18) triclinic box = (0.022226353 0.019244101 0.0096179816) to (9.6283676 8.3384154 4.1595175) with tilt (-4.8162767 1.1086799e-15 5.2679412e-18) triclinic box = (0.022226353 0.019244101 0.0096179816) to (9.6283676 8.3384154 4.1595175) with tilt (-4.8174798 1.1086799e-15 5.2679412e-18) triclinic box = (0.022226353 0.019244101 0.0096179816) to (9.6283676 8.3384154 4.1595175) with tilt (-4.8174798 1.1089568e-15 5.2679412e-18) triclinic box = (0.022226353 0.019244101 0.0096179816) to (9.6283676 8.3384154 4.1595175) with tilt (-4.8174798 1.1089568e-15 5.2692572e-18) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18305369 estimated absolute RMS force accuracy = 1.6672745e-05 estimated relative force accuracy = 1.1578581e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 133 0.0068601892 -13.568005 -6761.1847 -6760.0051 -6529.4457 887.18308 -2.0936883e-09 -2.2151079e-09 -13.568005 -6761.1847 -6760.0051 -6529.4457 887.18308 -2.0936883e-09 -2.2151079e-09 Loop time of 9.12e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86792 ave 86792 max 86792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86792 Ave neighs/atom = 2410.8889 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 0.022231904131021999055 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022231904131021999055 9.6307722871189689329 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022231904131021999055 9.6307722871189689329 y final 0.019248907271735914148 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022231904131021999055 9.6307722871189689329 y final 0.019248907271735914148 8.3404979451884067032 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022231904131021999055 9.6307722871189689329 y final 0.019248907271735914148 8.3404979451884067032 z final 0.0096203837188122368757 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022231904131021999055 9.6307722871189689329 y final 0.019248907271735914148 8.3404979451884067032 z final 0.0096203837188122368757 4.160556329406176701 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022231904131021999055 9.6307722871189689329 y final 0.019248907271735914148 8.3404979451884067032 z final 0.0096203837188122368757 4.160556329406176701 xy final -4.8186829864762446007 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022231904131021999055 9.6307722871189689329 y final 0.019248907271735914148 8.3404979451884067032 z final 0.0096203837188122368757 4.160556329406176701 xy final -4.8186829864762446007 xz final 1.1092337918408086862e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022231904131021999055 9.6307722871189689329 y final 0.019248907271735914148 8.3404979451884067032 z final 0.0096203837188122368757 4.160556329406176701 xy final -4.8186829864762446007 xz final 1.1092337918408086862e-15 yz final 5.2705732207994930138e-18 remap Changing box ... triclinic box = (0.022231904 0.019244101 0.0096179816) to (9.6307723 8.3384154 4.1595175) with tilt (-4.8174798 1.1089568e-15 5.2692572e-18) triclinic box = (0.022231904 0.019248907 0.0096179816) to (9.6307723 8.3404979 4.1595175) with tilt (-4.8174798 1.1089568e-15 5.2692572e-18) triclinic box = (0.022231904 0.019248907 0.0096203837) to (9.6307723 8.3404979 4.1605563) with tilt (-4.8174798 1.1089568e-15 5.2692572e-18) triclinic box = (0.022231904 0.019248907 0.0096203837) to (9.6307723 8.3404979 4.1605563) with tilt (-4.818683 1.1089568e-15 5.2692572e-18) triclinic box = (0.022231904 0.019248907 0.0096203837) to (9.6307723 8.3404979 4.1605563) with tilt (-4.818683 1.1092338e-15 5.2692572e-18) triclinic box = (0.022231904 0.019248907 0.0096203837) to (9.6307723 8.3404979 4.1605563) with tilt (-4.818683 1.1092338e-15 5.2705732e-18) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18305113 estimated absolute RMS force accuracy = 1.6671257e-05 estimated relative force accuracy = 1.1577548e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 133 0.0088072798 -13.567977 -7794.9856 -7794.0521 -7796.6583 886.48193 1.9650948e-10 7.9567358e-10 -13.567977 -7794.9856 -7794.0521 -7796.6583 886.48193 1.9650948e-10 7.9567358e-10 Loop time of 9.42e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86756 ave 86756 max 86756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86756 Ave neighs/atom = 2409.8889 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 0.02223745516825821264 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.02223745516825821264 9.6331769743317341437 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.02223745516825821264 9.6331769743317341437 y final 0.019253713490780043766 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.02223745516825821264 9.6331769743317341437 y final 0.019253713490780043766 8.3425804665230351986 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.02223745516825821264 9.6331769743317341437 y final 0.019253713490780043766 8.3425804665230351986 z final 0.0096227858121252993207 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.02223745516825821264 9.6331769743317341437 y final 0.019253713490780043766 8.3425804665230351986 z final 0.0096227858121252993207 4.1615951699378639361 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.02223745516825821264 9.6331769743317341437 y final 0.019253713490780043766 8.3425804665230351986 z final 0.0096227858121252993207 4.1615951699378639361 xy final -4.8198861532643793026 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.02223745516825821264 9.6331769743317341437 y final 0.019253713490780043766 8.3425804665230351986 z final 0.0096227858121252993207 4.1615951699378639361 xy final -4.8198861532643793026 xz final 1.1095107540859626656e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.02223745516825821264 9.6331769743317341437 y final 0.019253713490780043766 8.3425804665230351986 z final 0.0096227858121252993207 4.1615951699378639361 xy final -4.8198861532643793026 xz final 1.1095107540859626656e-15 yz final 5.2718892191068086252e-18 remap Changing box ... triclinic box = (0.022237455 0.019248907 0.0096203837) to (9.633177 8.3404979 4.1605563) with tilt (-4.818683 1.1092338e-15 5.2705732e-18) triclinic box = (0.022237455 0.019253713 0.0096203837) to (9.633177 8.3425805 4.1605563) with tilt (-4.818683 1.1092338e-15 5.2705732e-18) triclinic box = (0.022237455 0.019253713 0.0096227858) to (9.633177 8.3425805 4.1615952) with tilt (-4.818683 1.1092338e-15 5.2705732e-18) triclinic box = (0.022237455 0.019253713 0.0096227858) to (9.633177 8.3425805 4.1615952) with tilt (-4.8198862 1.1092338e-15 5.2705732e-18) triclinic box = (0.022237455 0.019253713 0.0096227858) to (9.633177 8.3425805 4.1615952) with tilt (-4.8198862 1.1095108e-15 5.2705732e-18) triclinic box = (0.022237455 0.019253713 0.0096227858) to (9.633177 8.3425805 4.1615952) with tilt (-4.8198862 1.1095108e-15 5.2718892e-18) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18304857 estimated absolute RMS force accuracy = 1.6669772e-05 estimated relative force accuracy = 1.1576516e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 133 0.010752871 -13.567948 -8825.4795 -8825.0868 -9058.0547 885.7358 -1.8078475e-10 -7.8638049e-11 -13.567948 -8825.4795 -8825.0868 -9058.0547 885.7358 -1.8078475e-10 -7.8638049e-11 Loop time of 1.223e-06 on 1 procs for 0 steps with 36 atoms 245.3% 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 | | 1.223e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86730 ave 86730 max 86730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86730 Ave neighs/atom = 2409.1667 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 0.022243006205494419286 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022243006205494419286 9.6355816615444958018 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022243006205494419286 9.6355816615444958018 y final 0.019258519709824169913 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022243006205494419286 9.6355816615444958018 y final 0.019258519709824169913 8.3446629878576636941 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022243006205494419286 9.6355816615444958018 y final 0.019258519709824169913 8.3446629878576636941 z final 0.0096251879054383600309 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022243006205494419286 9.6355816615444958018 y final 0.019258519709824169913 8.3446629878576636941 z final 0.0096251879054383600309 4.1626340104695502831 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022243006205494419286 9.6355816615444958018 y final 0.019258519709824169913 8.3446629878576636941 z final 0.0096251879054383600309 4.1626340104695502831 xy final -4.8210893200525122282 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022243006205494419286 9.6355816615444958018 y final 0.019258519709824169913 8.3446629878576636941 z final 0.0096251879054383600309 4.1626340104695502831 xy final -4.8210893200525122282 xz final 1.1097877163311162506e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022243006205494419286 9.6355816615444958018 y final 0.019258519709824169913 8.3446629878576636941 z final 0.0096251879054383600309 4.1626340104695502831 xy final -4.8210893200525122282 xz final 1.1097877163311162506e-15 yz final 5.2732052174141242367e-18 remap Changing box ... triclinic box = (0.022243006 0.019253713 0.0096227858) to (9.6355817 8.3425805 4.1615952) with tilt (-4.8198862 1.1095108e-15 5.2718892e-18) triclinic box = (0.022243006 0.01925852 0.0096227858) to (9.6355817 8.344663 4.1615952) with tilt (-4.8198862 1.1095108e-15 5.2718892e-18) triclinic box = (0.022243006 0.01925852 0.0096251879) to (9.6355817 8.344663 4.162634) with tilt (-4.8198862 1.1095108e-15 5.2718892e-18) triclinic box = (0.022243006 0.01925852 0.0096251879) to (9.6355817 8.344663 4.162634) with tilt (-4.8210893 1.1095108e-15 5.2718892e-18) triclinic box = (0.022243006 0.01925852 0.0096251879) to (9.6355817 8.344663 4.162634) with tilt (-4.8210893 1.1097877e-15 5.2718892e-18) triclinic box = (0.022243006 0.01925852 0.0096251879) to (9.6355817 8.344663 4.162634) with tilt (-4.8210893 1.1097877e-15 5.2732052e-18) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18304602 estimated absolute RMS force accuracy = 1.666829e-05 estimated relative force accuracy = 1.1575487e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 133 0.012700111 -13.567898 -9851.9454 -9850.7152 -10316.681 884.81409 -2.436715e-09 -1.1805228e-09 -13.567898 -9851.9454 -9850.7152 -10316.681 884.81409 -2.436715e-09 -1.1805228e-09 Loop time of 8.52e-07 on 1 procs for 0 steps with 36 atoms 234.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86642 ave 86642 max 86642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86642 Ave neighs/atom = 2406.7222 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 0.022248557242730629402 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022248557242730629402 9.6379863487572610126 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022248557242730629402 9.6379863487572610126 y final 0.01926332592886829953 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022248557242730629402 9.6379863487572610126 y final 0.01926332592886829953 8.3467455091922921895 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022248557242730629402 9.6379863487572610126 y final 0.01926332592886829953 8.3467455091922921895 z final 0.0096275899987514224759 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022248557242730629402 9.6379863487572610126 y final 0.01926332592886829953 8.3467455091922921895 z final 0.0096275899987514224759 4.1636728510012375182 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022248557242730629402 9.6379863487572610126 y final 0.01926332592886829953 8.3467455091922921895 z final 0.0096275899987514224759 4.1636728510012375182 xy final -4.8222924868406469301 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022248557242730629402 9.6379863487572610126 y final 0.01926332592886829953 8.3467455091922921895 z final 0.0096275899987514224759 4.1636728510012375182 xy final -4.8222924868406469301 xz final 1.1100646785762700328e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022248557242730629402 9.6379863487572610126 y final 0.01926332592886829953 8.3467455091922921895 z final 0.0096275899987514224759 4.1636728510012375182 xy final -4.8222924868406469301 xz final 1.1100646785762700328e-15 yz final 5.2745212157214398481e-18 remap Changing box ... triclinic box = (0.022248557 0.01925852 0.0096251879) to (9.6379863 8.344663 4.162634) with tilt (-4.8210893 1.1097877e-15 5.2732052e-18) triclinic box = (0.022248557 0.019263326 0.0096251879) to (9.6379863 8.3467455 4.162634) with tilt (-4.8210893 1.1097877e-15 5.2732052e-18) triclinic box = (0.022248557 0.019263326 0.00962759) to (9.6379863 8.3467455 4.1636729) with tilt (-4.8210893 1.1097877e-15 5.2732052e-18) triclinic box = (0.022248557 0.019263326 0.00962759) to (9.6379863 8.3467455 4.1636729) with tilt (-4.8222925 1.1097877e-15 5.2732052e-18) triclinic box = (0.022248557 0.019263326 0.00962759) to (9.6379863 8.3467455 4.1636729) with tilt (-4.8222925 1.1100647e-15 5.2732052e-18) triclinic box = (0.022248557 0.019263326 0.00962759) to (9.6379863 8.3467455 4.1636729) with tilt (-4.8222925 1.1100647e-15 5.2745212e-18) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18304346 estimated absolute RMS force accuracy = 1.6666811e-05 estimated relative force accuracy = 1.1574459e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 133 0.014630584 -13.567851 -10875.312 -10874.486 -11571.199 885.45237 -1.4259418e-10 -1.93876e-09 -13.567851 -10875.312 -10874.486 -11571.199 885.45237 -1.4259418e-10 -1.93876e-09 Loop time of 1.032e-06 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86566 ave 86566 max 86566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86566 Ave neighs/atom = 2404.6111 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 0.022254108279966842987 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022254108279966842987 9.640391035970024447 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022254108279966842987 9.640391035970024447 y final 0.019268132147912429147 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022254108279966842987 9.640391035970024447 y final 0.019268132147912429147 8.3488280305269224613 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022254108279966842987 9.640391035970024447 y final 0.019268132147912429147 8.3488280305269224613 z final 0.0096299920920644849209 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022254108279966842987 9.640391035970024447 y final 0.019268132147912429147 8.3488280305269224613 z final 0.0096299920920644849209 4.1647116915329247533 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022254108279966842987 9.640391035970024447 y final 0.019268132147912429147 8.3488280305269224613 z final 0.0096299920920644849209 4.1647116915329247533 xy final -4.8234956536287807438 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022254108279966842987 9.640391035970024447 y final 0.019268132147912429147 8.3488280305269224613 z final 0.0096299920920644849209 4.1647116915329247533 xy final -4.8234956536287807438 xz final 1.1103416408214238149e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022254108279966842987 9.640391035970024447 y final 0.019268132147912429147 8.3488280305269224613 z final 0.0096299920920644849209 4.1647116915329247533 xy final -4.8234956536287807438 xz final 1.1103416408214238149e-15 yz final 5.2758372140287562299e-18 remap Changing box ... triclinic box = (0.022254108 0.019263326 0.00962759) to (9.640391 8.3467455 4.1636729) with tilt (-4.8222925 1.1100647e-15 5.2745212e-18) triclinic box = (0.022254108 0.019268132 0.00962759) to (9.640391 8.348828 4.1636729) with tilt (-4.8222925 1.1100647e-15 5.2745212e-18) triclinic box = (0.022254108 0.019268132 0.0096299921) to (9.640391 8.348828 4.1647117) with tilt (-4.8222925 1.1100647e-15 5.2745212e-18) triclinic box = (0.022254108 0.019268132 0.0096299921) to (9.640391 8.348828 4.1647117) with tilt (-4.8234957 1.1100647e-15 5.2745212e-18) triclinic box = (0.022254108 0.019268132 0.0096299921) to (9.640391 8.348828 4.1647117) with tilt (-4.8234957 1.1103416e-15 5.2745212e-18) triclinic box = (0.022254108 0.019268132 0.0096299921) to (9.640391 8.348828 4.1647117) with tilt (-4.8234957 1.1103416e-15 5.2758372e-18) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1830409 estimated absolute RMS force accuracy = 1.6665334e-05 estimated relative force accuracy = 1.1573434e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 133 0.016562698 -13.567805 -11896.682 -11895.165 -12821.86 884.86882 -7.2164261e-11 -2.0598723e-09 -13.567805 -11896.682 -11895.165 -12821.86 884.86882 -7.2164261e-11 -2.0598723e-09 Loop time of 1.623e-06 on 1 procs for 0 steps with 36 atoms 246.5% 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 | | 1.623e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86528 ave 86528 max 86528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86528 Ave neighs/atom = 2403.5556 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 0.022259659317203049633 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022259659317203049633 9.6427957231827878815 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022259659317203049633 9.6427957231827878815 y final 0.019272938366956555295 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022259659317203049633 9.6427957231827878815 y final 0.019272938366956555295 8.3509105518615509567 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022259659317203049633 9.6427957231827878815 y final 0.019272938366956555295 8.3509105518615509567 z final 0.0096323941853775456312 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022259659317203049633 9.6427957231827878815 y final 0.019272938366956555295 8.3509105518615509567 z final 0.0096323941853775456312 4.1657505320646111002 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022259659317203049633 9.6427957231827878815 y final 0.019272938366956555295 8.3509105518615509567 z final 0.0096323941853775456312 4.1657505320646111002 xy final -4.8246988204169145575 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022259659317203049633 9.6427957231827878815 y final 0.019272938366956555295 8.3509105518615509567 z final 0.0096323941853775456312 4.1657505320646111002 xy final -4.8246988204169145575 xz final 1.1106186030665775971e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022259659317203049633 9.6427957231827878815 y final 0.019272938366956555295 8.3509105518615509567 z final 0.0096323941853775456312 4.1657505320646111002 xy final -4.8246988204169145575 xz final 1.1106186030665775971e-15 yz final 5.277153212336071071e-18 remap Changing box ... triclinic box = (0.022259659 0.019268132 0.0096299921) to (9.6427957 8.348828 4.1647117) with tilt (-4.8234957 1.1103416e-15 5.2758372e-18) triclinic box = (0.022259659 0.019272938 0.0096299921) to (9.6427957 8.3509106 4.1647117) with tilt (-4.8234957 1.1103416e-15 5.2758372e-18) triclinic box = (0.022259659 0.019272938 0.0096323942) to (9.6427957 8.3509106 4.1657505) with tilt (-4.8234957 1.1103416e-15 5.2758372e-18) triclinic box = (0.022259659 0.019272938 0.0096323942) to (9.6427957 8.3509106 4.1657505) with tilt (-4.8246988 1.1103416e-15 5.2758372e-18) triclinic box = (0.022259659 0.019272938 0.0096323942) to (9.6427957 8.3509106 4.1657505) with tilt (-4.8246988 1.1106186e-15 5.2758372e-18) triclinic box = (0.022259659 0.019272938 0.0096323942) to (9.6427957 8.3509106 4.1657505) with tilt (-4.8246988 1.1106186e-15 5.2771532e-18) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18303835 estimated absolute RMS force accuracy = 1.666386e-05 estimated relative force accuracy = 1.1572411e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 133 0.018493741 -13.567752 -12913.421 -12912.755 -14069.354 884.26993 9.7677437e-11 9.8149732e-10 -13.567752 -12913.421 -12912.755 -14069.354 884.26993 9.7677437e-11 9.8149732e-10 Loop time of 1.262e-06 on 1 procs for 0 steps with 36 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 | | 1.262e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86518 ave 86518 max 86518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86518 Ave neighs/atom = 2403.2778 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 0.022265210354439263218 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022265210354439263218 9.6452004103955513159 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022265210354439263218 9.6452004103955513159 y final 0.019277744586000688382 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022265210354439263218 9.6452004103955513159 y final 0.019277744586000688382 8.3529930731961794521 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022265210354439263218 9.6452004103955513159 y final 0.019277744586000688382 8.3529930731961794521 z final 0.0096347962786906080762 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022265210354439263218 9.6452004103955513159 y final 0.019277744586000688382 8.3529930731961794521 z final 0.0096347962786906080762 4.1667893725962983353 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022265210354439263218 9.6452004103955513159 y final 0.019277744586000688382 8.3529930731961794521 z final 0.0096347962786906080762 4.1667893725962983353 xy final -4.8259019872050483713 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022265210354439263218 9.6452004103955513159 y final 0.019277744586000688382 8.3529930731961794521 z final 0.0096347962786906080762 4.1667893725962983353 xy final -4.8259019872050483713 xz final 1.1108955653117313793e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022265210354439263218 9.6452004103955513159 y final 0.019277744586000688382 8.3529930731961794521 z final 0.0096347962786906080762 4.1667893725962983353 xy final -4.8259019872050483713 xz final 1.1108955653117313793e-15 yz final 5.2784692106433874528e-18 remap Changing box ... triclinic box = (0.02226521 0.019272938 0.0096323942) to (9.6452004 8.3509106 4.1657505) with tilt (-4.8246988 1.1106186e-15 5.2771532e-18) triclinic box = (0.02226521 0.019277745 0.0096323942) to (9.6452004 8.3529931 4.1657505) with tilt (-4.8246988 1.1106186e-15 5.2771532e-18) triclinic box = (0.02226521 0.019277745 0.0096347963) to (9.6452004 8.3529931 4.1667894) with tilt (-4.8246988 1.1106186e-15 5.2771532e-18) triclinic box = (0.02226521 0.019277745 0.0096347963) to (9.6452004 8.3529931 4.1667894) with tilt (-4.825902 1.1106186e-15 5.2771532e-18) triclinic box = (0.02226521 0.019277745 0.0096347963) to (9.6452004 8.3529931 4.1667894) with tilt (-4.825902 1.1108956e-15 5.2771532e-18) triclinic box = (0.02226521 0.019277745 0.0096347963) to (9.6452004 8.3529931 4.1667894) with tilt (-4.825902 1.1108956e-15 5.2784692e-18) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18303579 estimated absolute RMS force accuracy = 1.666239e-05 estimated relative force accuracy = 1.1571389e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 133 0.020414447 -13.567693 -13927.927 -13926.772 -15313.213 884.13451 -1.7655219e-09 -1.9690503e-09 -13.567693 -13927.927 -13926.772 -15313.213 884.13451 -1.7655219e-09 -1.9690503e-09 Loop time of 9.52e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86474 ave 86474 max 86474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86474 Ave neighs/atom = 2402.0556 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 0.022270761391675469865 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022270761391675469865 9.6476050976083147503 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022270761391675469865 9.6476050976083147503 y final 0.019282550805044814529 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022270761391675469865 9.6476050976083147503 y final 0.019282550805044814529 8.3550755945308079475 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022270761391675469865 9.6476050976083147503 y final 0.019282550805044814529 8.3550755945308079475 z final 0.0096371983720036670518 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022270761391675469865 9.6476050976083147503 y final 0.019282550805044814529 8.3550755945308079475 z final 0.0096371983720036670518 4.1678282131279846823 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022270761391675469865 9.6476050976083147503 y final 0.019282550805044814529 8.3550755945308079475 z final 0.0096371983720036670518 4.1678282131279846823 xy final -4.8271051539931812968 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022270761391675469865 9.6476050976083147503 y final 0.019282550805044814529 8.3550755945308079475 z final 0.0096371983720036670518 4.1678282131279846823 xy final -4.8271051539931812968 xz final 1.1111725275568849643e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022270761391675469865 9.6476050976083147503 y final 0.019282550805044814529 8.3550755945308079475 z final 0.0096371983720036670518 4.1678282131279846823 xy final -4.8271051539931812968 xz final 1.1111725275568849643e-15 yz final 5.2797852089507022939e-18 remap Changing box ... triclinic box = (0.022270761 0.019277745 0.0096347963) to (9.6476051 8.3529931 4.1667894) with tilt (-4.825902 1.1108956e-15 5.2784692e-18) triclinic box = (0.022270761 0.019282551 0.0096347963) to (9.6476051 8.3550756 4.1667894) with tilt (-4.825902 1.1108956e-15 5.2784692e-18) triclinic box = (0.022270761 0.019282551 0.0096371984) to (9.6476051 8.3550756 4.1678282) with tilt (-4.825902 1.1108956e-15 5.2784692e-18) triclinic box = (0.022270761 0.019282551 0.0096371984) to (9.6476051 8.3550756 4.1678282) with tilt (-4.8271052 1.1108956e-15 5.2784692e-18) triclinic box = (0.022270761 0.019282551 0.0096371984) to (9.6476051 8.3550756 4.1678282) with tilt (-4.8271052 1.1111725e-15 5.2784692e-18) triclinic box = (0.022270761 0.019282551 0.0096371984) to (9.6476051 8.3550756 4.1678282) with tilt (-4.8271052 1.1111725e-15 5.2797852e-18) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18303324 estimated absolute RMS force accuracy = 1.6660922e-05 estimated relative force accuracy = 1.157037e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 133 0.022331709 -13.567622 -14938.118 -14937.553 -16550.673 884.20315 -2.6306242e-10 1.9097864e-09 -13.567622 -14938.118 -14937.553 -16550.673 884.20315 -2.6306242e-10 1.9097864e-09 Loop time of 1.002e-06 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86414 ave 86414 max 86414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86414 Ave neighs/atom = 2400.3889 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 0.02227631242891167998 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.02227631242891167998 9.6500097848210781848 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.02227631242891167998 9.6500097848210781848 y final 0.019287357024088944146 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.02227631242891167998 9.6500097848210781848 y final 0.019287357024088944146 8.357158115865436443 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.02227631242891167998 9.6500097848210781848 y final 0.019287357024088944146 8.357158115865436443 z final 0.0096396004653167312315 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.02227631242891167998 9.6500097848210781848 y final 0.019287357024088944146 8.357158115865436443 z final 0.0096396004653167312315 4.1688670536596719174 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.02227631242891167998 9.6500097848210781848 y final 0.019287357024088944146 8.357158115865436443 z final 0.0096396004653167312315 4.1688670536596719174 xy final -4.8283083207813159987 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.02227631242891167998 9.6500097848210781848 y final 0.019287357024088944146 8.357158115865436443 z final 0.0096396004653167312315 4.1688670536596719174 xy final -4.8283083207813159987 xz final 1.1114494898020387464e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.02227631242891167998 9.6500097848210781848 y final 0.019287357024088944146 8.357158115865436443 z final 0.0096396004653167312315 4.1688670536596719174 xy final -4.8283083207813159987 xz final 1.1114494898020387464e-15 yz final 5.2811012072580186757e-18 remap Changing box ... triclinic box = (0.022276312 0.019282551 0.0096371984) to (9.6500098 8.3550756 4.1678282) with tilt (-4.8271052 1.1111725e-15 5.2797852e-18) triclinic box = (0.022276312 0.019287357 0.0096371984) to (9.6500098 8.3571581 4.1678282) with tilt (-4.8271052 1.1111725e-15 5.2797852e-18) triclinic box = (0.022276312 0.019287357 0.0096396005) to (9.6500098 8.3571581 4.1688671) with tilt (-4.8271052 1.1111725e-15 5.2797852e-18) triclinic box = (0.022276312 0.019287357 0.0096396005) to (9.6500098 8.3571581 4.1688671) with tilt (-4.8283083 1.1111725e-15 5.2797852e-18) triclinic box = (0.022276312 0.019287357 0.0096396005) to (9.6500098 8.3571581 4.1688671) with tilt (-4.8283083 1.1114495e-15 5.2797852e-18) triclinic box = (0.022276312 0.019287357 0.0096396005) to (9.6500098 8.3571581 4.1688671) with tilt (-4.8283083 1.1114495e-15 5.2811012e-18) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18303069 estimated absolute RMS force accuracy = 1.6659457e-05 estimated relative force accuracy = 1.1569353e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 133 0.024250346 -13.567556 -15946.501 -15945.792 -17785.495 884.03597 -1.3802393e-09 5.2900733e-10 -13.567556 -15946.501 -15945.792 -17785.495 884.03597 -1.3802393e-09 5.2900733e-10 Loop time of 1.343e-06 on 1 procs for 0 steps with 36 atoms 148.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.343e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86338 ave 86338 max 86338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86338 Ave neighs/atom = 2398.2778 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 0.022281863466147893565 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022281863466147893565 9.6524144720338433956 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022281863466147893565 9.6524144720338433956 y final 0.019292163243133073763 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022281863466147893565 9.6524144720338433956 y final 0.019292163243133073763 8.3592406372000667147 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022281863466147893565 9.6524144720338433956 y final 0.019292163243133073763 8.3592406372000667147 z final 0.0096420025586297936765 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022281863466147893565 9.6524144720338433956 y final 0.019292163243133073763 8.3592406372000667147 z final 0.0096420025586297936765 4.1699058941913600407 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022281863466147893565 9.6524144720338433956 y final 0.019292163243133073763 8.3592406372000667147 z final 0.0096420025586297936765 4.1699058941913600407 xy final -4.8295114875694507006 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022281863466147893565 9.6524144720338433956 y final 0.019292163243133073763 8.3592406372000667147 z final 0.0096420025586297936765 4.1699058941913600407 xy final -4.8295114875694507006 xz final 1.1117264520471927258e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022281863466147893565 9.6524144720338433956 y final 0.019292163243133073763 8.3592406372000667147 z final 0.0096420025586297936765 4.1699058941913600407 xy final -4.8295114875694507006 xz final 1.1117264520471927258e-15 yz final 5.2824172055653350576e-18 remap Changing box ... triclinic box = (0.022281863 0.019287357 0.0096396005) to (9.6524145 8.3571581 4.1688671) with tilt (-4.8283083 1.1114495e-15 5.2811012e-18) triclinic box = (0.022281863 0.019292163 0.0096396005) to (9.6524145 8.3592406 4.1688671) with tilt (-4.8283083 1.1114495e-15 5.2811012e-18) triclinic box = (0.022281863 0.019292163 0.0096420026) to (9.6524145 8.3592406 4.1699059) with tilt (-4.8283083 1.1114495e-15 5.2811012e-18) triclinic box = (0.022281863 0.019292163 0.0096420026) to (9.6524145 8.3592406 4.1699059) with tilt (-4.8295115 1.1114495e-15 5.2811012e-18) triclinic box = (0.022281863 0.019292163 0.0096420026) to (9.6524145 8.3592406 4.1699059) with tilt (-4.8295115 1.1117265e-15 5.2811012e-18) triclinic box = (0.022281863 0.019292163 0.0096420026) to (9.6524145 8.3592406 4.1699059) with tilt (-4.8295115 1.1117265e-15 5.2824172e-18) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18302814 estimated absolute RMS force accuracy = 1.6657996e-05 estimated relative force accuracy = 1.1568338e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 133 0.026158371 -13.567487 -16951.691 -16950.636 -19018.156 883.28282 -1.6198758e-09 -2.1108298e-09 -13.567487 -16951.691 -16950.636 -19018.156 883.28282 -1.6198758e-09 -2.1108298e-09 Loop time of 1.062e-06 on 1 procs for 0 steps with 36 atoms 188.3% 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 | | 1.062e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86254 ave 86254 max 86254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86254 Ave neighs/atom = 2395.9444 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 0.022287414503384100212 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022287414503384100212 9.65481915924660683 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022287414503384100212 9.65481915924660683 y final 0.019296969462177199911 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022287414503384100212 9.65481915924660683 y final 0.019296969462177199911 8.3613231585346934338 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022287414503384100212 9.65481915924660683 y final 0.019296969462177199911 8.3613231585346934338 z final 0.009644404651942852652 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022287414503384100212 9.65481915924660683 y final 0.019296969462177199911 8.3613231585346934338 z final 0.009644404651942852652 4.1709447347230463876 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022287414503384100212 9.65481915924660683 y final 0.019296969462177199911 8.3613231585346934338 z final 0.009644404651942852652 4.1709447347230463876 xy final -4.8307146543575836262 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022287414503384100212 9.65481915924660683 y final 0.019296969462177199911 8.3613231585346934338 z final 0.009644404651942852652 4.1709447347230463876 xy final -4.8307146543575836262 xz final 1.1120034142923463108e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022287414503384100212 9.65481915924660683 y final 0.019296969462177199911 8.3613231585346934338 z final 0.009644404651942852652 4.1709447347230463876 xy final -4.8307146543575836262 xz final 1.1120034142923463108e-15 yz final 5.2837332038726498986e-18 remap Changing box ... triclinic box = (0.022287415 0.019292163 0.0096420026) to (9.6548192 8.3592406 4.1699059) with tilt (-4.8295115 1.1117265e-15 5.2824172e-18) triclinic box = (0.022287415 0.019296969 0.0096420026) to (9.6548192 8.3613232 4.1699059) with tilt (-4.8295115 1.1117265e-15 5.2824172e-18) triclinic box = (0.022287415 0.019296969 0.0096444047) to (9.6548192 8.3613232 4.1709447) with tilt (-4.8295115 1.1117265e-15 5.2824172e-18) triclinic box = (0.022287415 0.019296969 0.0096444047) to (9.6548192 8.3613232 4.1709447) with tilt (-4.8307147 1.1117265e-15 5.2824172e-18) triclinic box = (0.022287415 0.019296969 0.0096444047) to (9.6548192 8.3613232 4.1709447) with tilt (-4.8307147 1.1120034e-15 5.2824172e-18) triclinic box = (0.022287415 0.019296969 0.0096444047) to (9.6548192 8.3613232 4.1709447) with tilt (-4.8307147 1.1120034e-15 5.2837332e-18) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18302558 estimated absolute RMS force accuracy = 1.6656537e-05 estimated relative force accuracy = 1.1567325e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 2 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 133 0.028062685 -13.5674 -17952.605 -17951.301 -20242.232 882.90125 1.4832639e-09 4.4086249e-09 -13.5674 -17952.605 -17951.301 -20242.232 882.90125 1.4832639e-09 4.4086249e-09 Loop time of 1.704e-06 on 1 procs for 0 steps with 36 atoms 176.1% 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 | | 1.704e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86158 ave 86158 max 86158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86158 Ave neighs/atom = 2393.2778 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 0.022292965540620313797 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022292965540620313797 9.6572238464593702645 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022292965540620313797 9.6572238464593702645 y final 0.019301775681221329528 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022292965540620313797 9.6572238464593702645 y final 0.019301775681221329528 8.3634056798693237056 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022292965540620313797 9.6572238464593702645 y final 0.019301775681221329528 8.3634056798693237056 z final 0.009646806745255915097 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022292965540620313797 9.6572238464593702645 y final 0.019301775681221329528 8.3634056798693237056 z final 0.009646806745255915097 4.1719835752547336227 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022292965540620313797 9.6572238464593702645 y final 0.019301775681221329528 8.3634056798693237056 z final 0.009646806745255915097 4.1719835752547336227 xy final -4.8319178211457174399 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022292965540620313797 9.6572238464593702645 y final 0.019301775681221329528 8.3634056798693237056 z final 0.009646806745255915097 4.1719835752547336227 xy final -4.8319178211457174399 xz final 1.112280376537500093e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022292965540620313797 9.6572238464593702645 y final 0.019301775681221329528 8.3634056798693237056 z final 0.009646806745255915097 4.1719835752547336227 xy final -4.8319178211457174399 xz final 1.112280376537500093e-15 yz final 5.2850492021799655101e-18 remap Changing box ... triclinic box = (0.022292966 0.019296969 0.0096444047) to (9.6572238 8.3613232 4.1709447) with tilt (-4.8307147 1.1120034e-15 5.2837332e-18) triclinic box = (0.022292966 0.019301776 0.0096444047) to (9.6572238 8.3634057 4.1709447) with tilt (-4.8307147 1.1120034e-15 5.2837332e-18) triclinic box = (0.022292966 0.019301776 0.0096468067) to (9.6572238 8.3634057 4.1719836) with tilt (-4.8307147 1.1120034e-15 5.2837332e-18) triclinic box = (0.022292966 0.019301776 0.0096468067) to (9.6572238 8.3634057 4.1719836) with tilt (-4.8319178 1.1120034e-15 5.2837332e-18) triclinic box = (0.022292966 0.019301776 0.0096468067) to (9.6572238 8.3634057 4.1719836) with tilt (-4.8319178 1.1122804e-15 5.2837332e-18) triclinic box = (0.022292966 0.019301776 0.0096468067) to (9.6572238 8.3634057 4.1719836) with tilt (-4.8319178 1.1122804e-15 5.2850492e-18) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18302303 estimated absolute RMS force accuracy = 1.6655082e-05 estimated relative force accuracy = 1.1566314e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 133 0.02996614 -13.567313 -18950.57 -18949.905 -21464.804 883.77934 8.9661672e-10 3.683859e-09 -13.567313 -18950.57 -18949.905 -21464.804 883.77934 8.9661672e-10 3.683859e-09 Loop time of 9.51e-07 on 1 procs for 0 steps with 36 atoms 315.5% 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 | | 9.51e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86066 ave 86066 max 86066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86066 Ave neighs/atom = 2390.7222 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 0.022298516577856523913 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022298516577856523913 9.6596285336721354753 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022298516577856523913 9.6596285336721354753 y final 0.019306581900265462615 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022298516577856523913 9.6596285336721354753 y final 0.019306581900265462615 8.365488201203952201 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022298516577856523913 9.6596285336721354753 y final 0.019306581900265462615 8.365488201203952201 z final 0.009649208838568977542 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022298516577856523913 9.6596285336721354753 y final 0.019306581900265462615 8.365488201203952201 z final 0.009649208838568977542 4.1730224157864208578 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022298516577856523913 9.6596285336721354753 y final 0.019306581900265462615 8.365488201203952201 z final 0.009649208838568977542 4.1730224157864208578 xy final -4.8331209879338521418 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022298516577856523913 9.6596285336721354753 y final 0.019306581900265462615 8.365488201203952201 z final 0.009649208838568977542 4.1730224157864208578 xy final -4.8331209879338521418 xz final 1.1125573387826540724e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022298516577856523913 9.6596285336721354753 y final 0.019306581900265462615 8.365488201203952201 z final 0.009649208838568977542 4.1730224157864208578 xy final -4.8331209879338521418 xz final 1.1125573387826540724e-15 yz final 5.2863652004872818919e-18 remap Changing box ... triclinic box = (0.022298517 0.019301776 0.0096468067) to (9.6596285 8.3634057 4.1719836) with tilt (-4.8319178 1.1122804e-15 5.2850492e-18) triclinic box = (0.022298517 0.019306582 0.0096468067) to (9.6596285 8.3654882 4.1719836) with tilt (-4.8319178 1.1122804e-15 5.2850492e-18) triclinic box = (0.022298517 0.019306582 0.0096492088) to (9.6596285 8.3654882 4.1730224) with tilt (-4.8319178 1.1122804e-15 5.2850492e-18) triclinic box = (0.022298517 0.019306582 0.0096492088) to (9.6596285 8.3654882 4.1730224) with tilt (-4.833121 1.1122804e-15 5.2850492e-18) triclinic box = (0.022298517 0.019306582 0.0096492088) to (9.6596285 8.3654882 4.1730224) with tilt (-4.833121 1.1125573e-15 5.2850492e-18) triclinic box = (0.022298517 0.019306582 0.0096492088) to (9.6596285 8.3654882 4.1730224) with tilt (-4.833121 1.1125573e-15 5.2863652e-18) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18302048 estimated absolute RMS force accuracy = 1.6653629e-05 estimated relative force accuracy = 1.1565305e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 2 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 133 0.031861612 -13.567237 -19947.183 -19946.776 -22686.34 883.52216 1.4001893e-09 4.0935374e-10 -13.567237 -19947.183 -19946.776 -22686.34 883.52216 1.4001893e-09 4.0935374e-10 Loop time of 1.112e-06 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85976 ave 85976 max 85976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85976 Ave neighs/atom = 2388.2222 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 0.022304067615092730559 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022304067615092730559 9.6620332208848971334 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022304067615092730559 9.6620332208848971334 y final 0.019311388119309588762 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022304067615092730559 9.6620332208848971334 y final 0.019311388119309588762 8.3675707225385806964 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022304067615092730559 9.6620332208848971334 y final 0.019311388119309588762 8.3675707225385806964 z final 0.0096516109318820382523 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022304067615092730559 9.6620332208848971334 y final 0.019311388119309588762 8.3675707225385806964 z final 0.0096516109318820382523 4.1740612563181072048 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022304067615092730559 9.6620332208848971334 y final 0.019311388119309588762 8.3675707225385806964 z final 0.0096516109318820382523 4.1740612563181072048 xy final -4.8343241547219850673 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022304067615092730559 9.6620332208848971334 y final 0.019311388119309588762 8.3675707225385806964 z final 0.0096516109318820382523 4.1740612563181072048 xy final -4.8343241547219850673 xz final 1.1128343010278076573e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022304067615092730559 9.6620332208848971334 y final 0.019311388119309588762 8.3675707225385806964 z final 0.0096516109318820382523 4.1740612563181072048 xy final -4.8343241547219850673 xz final 1.1128343010278076573e-15 yz final 5.287681198794596733e-18 remap Changing box ... triclinic box = (0.022304068 0.019306582 0.0096492088) to (9.6620332 8.3654882 4.1730224) with tilt (-4.833121 1.1125573e-15 5.2863652e-18) triclinic box = (0.022304068 0.019311388 0.0096492088) to (9.6620332 8.3675707 4.1730224) with tilt (-4.833121 1.1125573e-15 5.2863652e-18) triclinic box = (0.022304068 0.019311388 0.0096516109) to (9.6620332 8.3675707 4.1740613) with tilt (-4.833121 1.1125573e-15 5.2863652e-18) triclinic box = (0.022304068 0.019311388 0.0096516109) to (9.6620332 8.3675707 4.1740613) with tilt (-4.8343242 1.1125573e-15 5.2863652e-18) triclinic box = (0.022304068 0.019311388 0.0096516109) to (9.6620332 8.3675707 4.1740613) with tilt (-4.8343242 1.1128343e-15 5.2863652e-18) triclinic box = (0.022304068 0.019311388 0.0096516109) to (9.6620332 8.3675707 4.1740613) with tilt (-4.8343242 1.1128343e-15 5.2876812e-18) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18301793 estimated absolute RMS force accuracy = 1.665218e-05 estimated relative force accuracy = 1.1564299e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 133 0.03374564 -13.567138 -20939.645 -20938.658 -23900.887 883.02963 -1.221838e-10 -1.5467917e-09 -13.567138 -20939.645 -20938.658 -23900.887 883.02963 -1.221838e-10 -1.5467917e-09 Loop time of 1.182e-06 on 1 procs for 0 steps with 36 atoms 169.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.182e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85872 ave 85872 max 85872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85872 Ave neighs/atom = 2385.3333 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 0.022309618652328944144 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022309618652328944144 9.6644379080976623442 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022309618652328944144 9.6644379080976623442 y final 0.019316194338353718379 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022309618652328944144 9.6644379080976623442 y final 0.019316194338353718379 8.3696532438732109682 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022309618652328944144 9.6644379080976623442 y final 0.019316194338353718379 8.3696532438732109682 z final 0.0096540130251951006973 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022309618652328944144 9.6644379080976623442 y final 0.019316194338353718379 8.3696532438732109682 z final 0.0096540130251951006973 4.1751000968497944399 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022309618652328944144 9.6644379080976623442 y final 0.019316194338353718379 8.3696532438732109682 z final 0.0096540130251951006973 4.1751000968497944399 xy final -4.8355273215101197692 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022309618652328944144 9.6644379080976623442 y final 0.019316194338353718379 8.3696532438732109682 z final 0.0096540130251951006973 4.1751000968497944399 xy final -4.8355273215101197692 xz final 1.1131112632729614395e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.022309618652328944144 9.6644379080976623442 y final 0.019316194338353718379 8.3696532438732109682 z final 0.0096540130251951006973 4.1751000968497944399 xy final -4.8355273215101197692 xz final 1.1131112632729614395e-15 yz final 5.2889971971019131148e-18 remap Changing box ... triclinic box = (0.022309619 0.019311388 0.0096516109) to (9.6644379 8.3675707 4.1740613) with tilt (-4.8343242 1.1128343e-15 5.2876812e-18) triclinic box = (0.022309619 0.019316194 0.0096516109) to (9.6644379 8.3696532 4.1740613) with tilt (-4.8343242 1.1128343e-15 5.2876812e-18) triclinic box = (0.022309619 0.019316194 0.009654013) to (9.6644379 8.3696532 4.1751001) with tilt (-4.8343242 1.1128343e-15 5.2876812e-18) triclinic box = (0.022309619 0.019316194 0.009654013) to (9.6644379 8.3696532 4.1751001) with tilt (-4.8355273 1.1128343e-15 5.2876812e-18) triclinic box = (0.022309619 0.019316194 0.009654013) to (9.6644379 8.3696532 4.1751001) with tilt (-4.8355273 1.1131113e-15 5.2876812e-18) triclinic box = (0.022309619 0.019316194 0.009654013) to (9.6644379 8.3696532 4.1751001) with tilt (-4.8355273 1.1131113e-15 5.2889972e-18) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18301538 estimated absolute RMS force accuracy = 1.6650733e-05 estimated relative force accuracy = 1.1563294e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 133 0.035642498 -13.567037 -21928.779 -21927.718 -25112.18 883.16685 1.7936506e-12 -7.4288138e-10 -13.567037 -21928.779 -21927.718 -25112.18 883.16685 1.7936506e-12 -7.4288138e-10 Loop time of 1.493e-06 on 1 procs for 0 steps with 36 atoms 200.9% 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 | | 1.493e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85724 ave 85724 max 85724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85724 Ave neighs/atom = 2381.2222 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 0.02231516968956515079 $(v_currscale*v_xhi_orig) y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.02231516968956515079 9.6668425953104240023 y final $(v_currscale*v_ylo_orig) $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.02231516968956515079 9.6668425953104240023 y final 0.019321000557397844527 $(v_currscale*v_yhi_orig) z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.02231516968956515079 9.6668425953104240023 y final 0.019321000557397844527 8.3717357652078376873 z final $(v_currscale*v_zlo_orig) $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.02231516968956515079 9.6668425953104240023 y final 0.019321000557397844527 8.3717357652078376873 z final 0.0096564151185081614076 $(v_currscale*v_zhi_orig) xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.02231516968956515079 9.6668425953104240023 y final 0.019321000557397844527 8.3717357652078376873 z final 0.0096564151185081614076 4.1761389373814807868 xy final $(v_currscale*v_xy_orig) xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.02231516968956515079 9.6668425953104240023 y final 0.019321000557397844527 8.3717357652078376873 z final 0.0096564151185081614076 4.1761389373814807868 xy final -4.8367304882982526948 xz final $(v_currscale*v_xz_orig) yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.02231516968956515079 9.6668425953104240023 y final 0.019321000557397844527 8.3717357652078376873 z final 0.0096564151185081614076 4.1761389373814807868 xy final -4.8367304882982526948 xz final 1.1133882255181150245e-15 yz final $(v_currscale*v_yz_orig) remap change_box all x final 0.02231516968956515079 9.6668425953104240023 y final 0.019321000557397844527 8.3717357652078376873 z final 0.0096564151185081614076 4.1761389373814807868 xy final -4.8367304882982526948 xz final 1.1133882255181150245e-15 yz final 5.2903131954092279559e-18 remap Changing box ... triclinic box = (0.02231517 0.019316194 0.009654013) to (9.6668426 8.3696532 4.1751001) with tilt (-4.8355273 1.1131113e-15 5.2889972e-18) triclinic box = (0.02231517 0.019321001 0.009654013) to (9.6668426 8.3717358 4.1751001) with tilt (-4.8355273 1.1131113e-15 5.2889972e-18) triclinic box = (0.02231517 0.019321001 0.0096564151) to (9.6668426 8.3717358 4.1761389) with tilt (-4.8355273 1.1131113e-15 5.2889972e-18) triclinic box = (0.02231517 0.019321001 0.0096564151) to (9.6668426 8.3717358 4.1761389) with tilt (-4.8367305 1.1131113e-15 5.2889972e-18) triclinic box = (0.02231517 0.019321001 0.0096564151) to (9.6668426 8.3717358 4.1761389) with tilt (-4.8367305 1.1133882e-15 5.2889972e-18) triclinic box = (0.02231517 0.019321001 0.0096564151) to (9.6668426 8.3717358 4.1761389) with tilt (-4.8367305 1.1133882e-15 5.2903132e-18) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18301283 estimated absolute RMS force accuracy = 1.664929e-05 estimated relative force accuracy = 1.1562292e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 133 0.037521929 -13.566943 -22915.463 -22913.75 -26321.727 882.97331 -2.0193322e-09 -4.1155934e-09 -13.566943 -22915.463 -22913.75 -26321.727 882.97331 -2.0193322e-09 -4.1155934e-09 Loop time of 1.142e-06 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85648 ave 85648 max 85648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85648 Ave neighs/atom = 2379.1111 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 print "=============== Isotropic scan result =========================" =============== Isotropic scan result ========================= print "Minumum pressure ${minpress} found at scale ${argminscale} at step number ${argminstep}" Minumum pressure 61.608851355374866898 found at scale 0.99950000000000005507 at step number -2 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 0.022193046870368528245 $(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 0.022193046870368528245 9.6139394766296231154 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 0.022193046870368528245 9.6139394766296231154 y final 0.019215263738427013768 $(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 0.022193046870368528245 9.6139394766296231154 y final 0.019215263738427013768 8.3259202958460054589 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 0.022193046870368528245 9.6139394766296231154 y final 0.019215263738427013768 8.3259202958460054589 z final 0.0096035690656208049648 $(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 0.022193046870368528245 9.6139394766296231154 y final 0.019215263738427013768 8.3259202958460054589 z final 0.0096035690656208049648 4.1532844456843687198 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 0.022193046870368528245 9.6139394766296231154 y final 0.019215263738427013768 8.3259202958460054589 z final 0.0096035690656208049648 4.1532844456843687198 xy final -4.8102608189593079047 xz final $(v_argminscale*v_xz_orig) yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0.022193046870368528245 9.6139394766296231154 y final 0.019215263738427013768 8.3259202958460054589 z final 0.0096035690656208049648 4.1532844456843687198 xy final -4.8102608189593079047 xz final 1.1072950561247326054e-15 yz final $(v_argminscale*v_yz_orig) remap change_box all x final 0.022193046870368528245 9.6139394766296231154 y final 0.019215263738427013768 8.3259202958460054589 z final 0.0096035690656208049648 4.1532844456843687198 xy final -4.8102608189593079047 xz final 1.1072950561247326054e-15 yz final 5.2613612326482829632e-18 remap Changing box ... triclinic box = (0.022193047 0.019321001 0.0096564151) to (9.6139395 8.3717358 4.1761389) with tilt (-4.8367305 1.1133882e-15 5.2903132e-18) triclinic box = (0.022193047 0.019215264 0.0096564151) to (9.6139395 8.3259203 4.1761389) with tilt (-4.8367305 1.1133882e-15 5.2903132e-18) triclinic box = (0.022193047 0.019215264 0.0096035691) to (9.6139395 8.3259203 4.1532844) with tilt (-4.8367305 1.1133882e-15 5.2903132e-18) triclinic box = (0.022193047 0.019215264 0.0096035691) to (9.6139395 8.3259203 4.1532844) with tilt (-4.8102608 1.1133882e-15 5.2903132e-18) triclinic box = (0.022193047 0.019215264 0.0096035691) to (9.6139395 8.3259203 4.1532844) with tilt (-4.8102608 1.1072951e-15 5.2903132e-18) triclinic box = (0.022193047 0.019215264 0.0096035691) to (9.6139395 8.3259203 4.1532844) with tilt (-4.8102608 1.1072951e-15 5.2613612e-18) # 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) = 0.18306905 estimated absolute RMS force accuracy = 1.6681732e-05 estimated relative force accuracy = 1.1584822e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 25.47 | 25.47 | 25.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 133 0 -13.56809 -486.92064 -485.77941 1157.5266 890.22303 -1.7024683e-09 -3.1467651e-10 -13.56809 -486.92064 -485.77941 1157.5266 890.22303 -1.7024683e-09 -3.1467651e-10 147 0 -13.568111 2.761844 2.8229322 0.44492871 -0.068413442 1.6613104e-09 -1.37317e-08 -13.568111 2.761844 2.8229322 0.44492871 -0.068413442 1.6613104e-09 -1.37317e-08 Loop time of 0.0715636 on 1 procs for 14 steps with 36 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 = -13.5680898322188 -13.5681111256024 -13.5681111256024 Force two-norm initial, final = 0.34932536 0.00019654642 Force max component initial, final = 0.23852473 0.00013471123 Final line search alpha, max atom move = 0.37116432 5e-05 Iterations, force evaluations = 14 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063629 | 0.063629 | 0.063629 | 0.0 | 88.91 Bond | 1.2963e-05 | 1.2963e-05 | 1.2963e-05 | 0.0 | 0.02 Kspace | 0.00022918 | 0.00022918 | 0.00022918 | 0.0 | 0.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031589 | 0.0031589 | 0.0031589 | 0.0 | 4.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.963e-06 | 7.963e-06 | 7.963e-06 | 0.0 | 0.01 Other | | 0.004526 | | | 6.32 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87138 ave 87138 max 87138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87138 Ave neighs/atom = 2420.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 min_style fire min_modify integrator verlet tmax 2.0 tmin 0.0 minimize 0.0 $(v_ftol*v__u_force) 10000 700000 minimize 0.0 0.010000000000000000208 10000 700000 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18306943 estimated absolute RMS force accuracy = 1.6682177e-05 estimated relative force accuracy = 1.1585131e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 2 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 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 147 0.011396328 -13.568111 0.65356922 0.51643317 0.44535773 -0.11586238 -6.7596817e-10 -1.552866e-08 -13.568111 0.65356922 0.51643317 0.44535773 -0.11586238 -6.7596817e-10 -1.552866e-08 185 0.00253653 -13.568116 -158.59058 -158.73525 -94.640001 210.27946 1.1014325e-08 -1.9913752e-08 -13.568116 -158.59058 -158.73525 -94.640001 210.27946 1.1014325e-08 -1.9913752e-08 Loop time of 0.148419 on 1 procs for 38 steps with 36 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 = -13.5681111254904 -13.5681156906233 -13.5681161010911 Force two-norm initial, final = 0.047463366 0.0093032936 Force max component initial, final = 0.011396328 0.00253653 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 | 0.13985 | 0.13985 | 0.13985 | 0.0 | 94.23 Bond | 2.2428e-05 | 2.2428e-05 | 2.2428e-05 | 0.0 | 0.02 Kspace | 0.00047917 | 0.00047917 | 0.00047917 | 0.0 | 0.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074919 | 0.0074919 | 0.0074919 | 0.0 | 5.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005721 | | | 0.39 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87063 ave 87063 max 87063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87063 Ave neighs/atom = 2418.4167 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 = (9.58786396913547, 0.0, 0.0) Angstrom print "Relaxed b = (${xy_A}, ${dely_A}, 0.0) Angstrom" Relaxed b = (-4.79883802177332, 8.30334194939416, 0.0) Angstrom print "Relaxed c = (${xz_A}, ${yz_A}, ${delz_A}) Angstrom" Relaxed c = (1.54322188608676e-15, 8.27536475879275e-14, 4.1465758501442) Angstrom print "Energy per atom = ${E_eV} eV/atom" Energy per atom = -13.5681161010911 eV/atom print "======================================" ====================================== print "${delx_A}" file ${resultsfile} print "${delx_A}" file output/lammps_results0.txt 9.58786396913547 print "${dely_A}" append ${resultsfile} print "${dely_A}" append output/lammps_results0.txt 8.30334194939416 print "${delz_A}" append ${resultsfile} print "${delz_A}" append output/lammps_results0.txt 4.1465758501442 print "${xy_A}" append ${resultsfile} print "${xy_A}" append output/lammps_results0.txt -4.79883802177332 print "${xz_A}" append ${resultsfile} print "${xz_A}" append output/lammps_results0.txt 1.54322188608676e-15 print "${yz_A}" append ${resultsfile} print "${yz_A}" append output/lammps_results0.txt 8.27536475879275e-14 print "${E_eV}" append ${resultsfile} print "${E_eV}" append output/lammps_results0.txt -13.5681161010911 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) = 0.18306943 estimated absolute RMS force accuracy = 1.6682177e-05 estimated relative force accuracy = 1.1585131e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 2 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Total wall time: 0:00:01