# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.613315634429455*${_u_distance} variable latticeconst_converted equal 3.613315634429455*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61331563442945 Lattice spacing in x,y,z = 3.6133156 3.6133156 3.6133156 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.133156 36.133156 36.133156) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (36.133156 36.133156 36.133156) create_atoms CPU = 0.004 seconds variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 kim_interactions Cu WARNING: 'kim_' has been renamed to 'kim '. Please update your input. kim interactions Cu #=== BEGIN kim interactions ================================== pair_style kim MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_002 pair_coeff * * Cu #=== END kim interactions ==================================== mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47175.6291336593 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47175.6291336593/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47175.6291336593/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47175.6291336593/(1*1*${_u_distance}) variable V0_metal equal 47175.6291336593/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47175.6291336593*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47175.6291336593 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/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/MO_122936827583_002#item-citation CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13998.129 -13998.129 -14160 -14160 313.15 313.15 47175.629 47175.629 3664.9809 3664.9809 1000 -13820.557 -13820.557 -13987.714 -13987.714 323.37593 323.37593 47863.514 47863.514 2117.986 2117.986 Loop time of 486.689 on 1 procs for 1000 steps with 4000 atoms Performance: 0.178 ns/day, 135.191 hours/ns, 2.055 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 485.72 | 485.72 | 485.72 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15587 | 0.15587 | 0.15587 | 0.0 | 0.03 Output | 0.00024254 | 0.00024254 | 0.00024254 | 0.0 | 0.00 Modify | 0.71173 | 0.71173 | 0.71173 | 0.0 | 0.15 Other | | 0.1004 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13820.557 -13820.557 -13987.714 -13987.714 323.37593 323.37593 47863.514 47863.514 2117.986 2117.986 2000 -13835.598 -13835.598 -13997.575 -13997.575 313.35597 313.35597 47866.087 47866.087 967.05975 967.05975 Loop time of 515.162 on 1 procs for 1000 steps with 4000 atoms Performance: 0.168 ns/day, 143.100 hours/ns, 1.941 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 514.16 | 514.16 | 514.16 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15758 | 0.15758 | 0.15758 | 0.0 | 0.03 Output | 0.000231 | 0.000231 | 0.000231 | 0.0 | 0.00 Modify | 0.74213 | 0.74213 | 0.74213 | 0.0 | 0.14 Other | | 0.1032 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530216 ave 530216 max 530216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530216 Ave neighs/atom = 132.554 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13835.598 -13835.598 -13997.575 -13997.575 313.35597 313.35597 47866.087 47866.087 967.05975 967.05975 3000 -13829.452 -13829.452 -13994.57 -13994.57 319.43158 319.43158 47924.159 47924.159 -113.66173 -113.66173 Loop time of 509.474 on 1 procs for 1000 steps with 4000 atoms Performance: 0.170 ns/day, 141.521 hours/ns, 1.963 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 508.48 | 508.48 | 508.48 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15802 | 0.15802 | 0.15802 | 0.0 | 0.03 Output | 0.00022993 | 0.00022993 | 0.00022993 | 0.0 | 0.00 Modify | 0.73434 | 0.73434 | 0.73434 | 0.0 | 0.14 Other | | 0.1039 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530912 ave 530912 max 530912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530912 Ave neighs/atom = 132.728 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13829.452 -13829.452 -13994.57 -13994.57 319.43158 319.43158 47924.159 47924.159 -113.66173 -113.66173 4000 -13833.93 -13833.93 -13995.71 -13995.71 312.97424 312.97424 47900.346 47900.346 222.31966 222.31966 Loop time of 519.579 on 1 procs for 1000 steps with 4000 atoms Performance: 0.166 ns/day, 144.328 hours/ns, 1.925 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 518.56 | 518.56 | 518.56 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16029 | 0.16029 | 0.16029 | 0.0 | 0.03 Output | 0.0002263 | 0.0002263 | 0.0002263 | 0.0 | 0.00 Modify | 0.75092 | 0.75092 | 0.75092 | 0.0 | 0.14 Other | | 0.1037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530144 ave 530144 max 530144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530144 Ave neighs/atom = 132.536 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13833.93 -13833.93 -13995.71 -13995.71 312.97424 312.97424 47900.346 47900.346 222.31966 222.31966 5000 -13832.262 -13832.262 -13995.642 -13995.642 316.07049 316.07049 47899.815 47899.815 306.4292 306.4292 Loop time of 518.011 on 1 procs for 1000 steps with 4000 atoms Performance: 0.167 ns/day, 143.892 hours/ns, 1.930 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 517 | 517 | 517 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15915 | 0.15915 | 0.15915 | 0.0 | 0.03 Output | 0.00019872 | 0.00019872 | 0.00019872 | 0.0 | 0.00 Modify | 0.7454 | 0.7454 | 0.7454 | 0.0 | 0.14 Other | | 0.1037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530164 ave 530164 max 530164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530164 Ave neighs/atom = 132.541 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 315.9377035798, Press = 544.708117759392 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13832.262 -13832.262 -13995.642 -13995.642 316.07049 316.07049 47899.815 47899.815 306.4292 306.4292 6000 -13831.798 -13831.798 -13994.477 -13994.477 314.7122 314.7122 47892.89 47892.89 523.92813 523.92813 Loop time of 518.644 on 1 procs for 1000 steps with 4000 atoms Performance: 0.167 ns/day, 144.068 hours/ns, 1.928 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 517.61 | 517.61 | 517.61 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15881 | 0.15881 | 0.15881 | 0.0 | 0.03 Output | 0.00019082 | 0.00019082 | 0.00019082 | 0.0 | 0.00 Modify | 0.77187 | 0.77187 | 0.77187 | 0.0 | 0.15 Other | | 0.1028 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530122 ave 530122 max 530122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530122 Ave neighs/atom = 132.5305 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.594403623035, Press = 84.6935322626864 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13831.798 -13831.798 -13994.477 -13994.477 314.7122 314.7122 47892.89 47892.89 523.92813 523.92813 7000 -13832.926 -13832.926 -13996.671 -13996.671 316.77502 316.77502 47911.871 47911.871 -127.9565 -127.9565 Loop time of 513.292 on 1 procs for 1000 steps with 4000 atoms Performance: 0.168 ns/day, 142.581 hours/ns, 1.948 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 512.27 | 512.27 | 512.27 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15779 | 0.15779 | 0.15779 | 0.0 | 0.03 Output | 0.00018896 | 0.00018896 | 0.00018896 | 0.0 | 0.00 Modify | 0.7601 | 0.7601 | 0.7601 | 0.0 | 0.15 Other | | 0.1026 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529798 ave 529798 max 529798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529798 Ave neighs/atom = 132.4495 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.240209786088, Press = 46.9793294034244 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13832.926 -13832.926 -13996.671 -13996.671 316.77502 316.77502 47911.871 47911.871 -127.9565 -127.9565 8000 -13830.939 -13830.939 -13994.663 -13994.663 316.73527 316.73527 47927.671 47927.671 -245.34145 -245.34145 Loop time of 513.091 on 1 procs for 1000 steps with 4000 atoms Performance: 0.168 ns/day, 142.525 hours/ns, 1.949 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 512.07 | 512.07 | 512.07 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15926 | 0.15926 | 0.15926 | 0.0 | 0.03 Output | 0.00018895 | 0.00018895 | 0.00018895 | 0.0 | 0.00 Modify | 0.75798 | 0.75798 | 0.75798 | 0.0 | 0.15 Other | | 0.1012 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529968 ave 529968 max 529968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529968 Ave neighs/atom = 132.492 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.933344257101, Press = 22.7474492333424 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13830.939 -13830.939 -13994.663 -13994.663 316.73527 316.73527 47927.671 47927.671 -245.34145 -245.34145 9000 -13836.808 -13836.808 -13996.286 -13996.286 308.5222 308.5222 47913.868 47913.868 -216.58225 -216.58225 Loop time of 505.876 on 1 procs for 1000 steps with 4000 atoms Performance: 0.171 ns/day, 140.521 hours/ns, 1.977 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 504.87 | 504.87 | 504.87 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15823 | 0.15823 | 0.15823 | 0.0 | 0.03 Output | 0.00018916 | 0.00018916 | 0.00018916 | 0.0 | 0.00 Modify | 0.75065 | 0.75065 | 0.75065 | 0.0 | 0.15 Other | | 0.1018 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530252 ave 530252 max 530252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530252 Ave neighs/atom = 132.563 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.656550259136, Press = 10.9000528283578 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13836.808 -13836.808 -13996.286 -13996.286 308.5222 308.5222 47913.868 47913.868 -216.58225 -216.58225 10000 -13829.918 -13829.918 -13991.886 -13991.886 313.33839 313.33839 47913.783 47913.783 270.43827 270.43827 Loop time of 508.929 on 1 procs for 1000 steps with 4000 atoms Performance: 0.170 ns/day, 141.369 hours/ns, 1.965 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 507.91 | 507.91 | 507.91 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15925 | 0.15925 | 0.15925 | 0.0 | 0.03 Output | 0.00023705 | 0.00023705 | 0.00023705 | 0.0 | 0.00 Modify | 0.75781 | 0.75781 | 0.75781 | 0.0 | 0.15 Other | | 0.1019 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530322 ave 530322 max 530322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530322 Ave neighs/atom = 132.5805 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.410752694239, Press = 10.1457514558833 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13829.918 -13829.918 -13991.886 -13991.886 313.33839 313.33839 47913.783 47913.783 270.43827 270.43827 11000 -13832.409 -13832.409 -13993.821 -13993.821 312.26405 312.26405 47918.595 47918.595 -34.313311 -34.313311 Loop time of 509.532 on 1 procs for 1000 steps with 4000 atoms Performance: 0.170 ns/day, 141.537 hours/ns, 1.963 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 508.51 | 508.51 | 508.51 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15817 | 0.15817 | 0.15817 | 0.0 | 0.03 Output | 0.00019236 | 0.00019236 | 0.00019236 | 0.0 | 0.00 Modify | 0.75767 | 0.75767 | 0.75767 | 0.0 | 0.15 Other | | 0.1021 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529862 ave 529862 max 529862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529862 Ave neighs/atom = 132.4655 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.52997465981, Press = 8.41273529672102 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13832.409 -13832.409 -13993.821 -13993.821 312.26405 312.26405 47918.595 47918.595 -34.313311 -34.313311 12000 -13828.474 -13828.474 -13993.519 -13993.519 319.29133 319.29133 47942.894 47942.894 -550.27915 -550.27915 Loop time of 505.274 on 1 procs for 1000 steps with 4000 atoms Performance: 0.171 ns/day, 140.354 hours/ns, 1.979 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 504.26 | 504.26 | 504.26 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15763 | 0.15763 | 0.15763 | 0.0 | 0.03 Output | 0.00023326 | 0.00023326 | 0.00023326 | 0.0 | 0.00 Modify | 0.75218 | 0.75218 | 0.75218 | 0.0 | 0.15 Other | | 0.1018 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529922 ave 529922 max 529922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529922 Ave neighs/atom = 132.4805 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.74470490495, Press = 9.00590216953399 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13828.474 -13828.474 -13993.519 -13993.519 319.29133 319.29133 47942.894 47942.894 -550.27915 -550.27915 13000 -13833.818 -13833.818 -13994.76 -13994.76 311.35225 311.35225 47932.002 47932.002 -466.27658 -466.27658 Loop time of 515.387 on 1 procs for 1000 steps with 4000 atoms Performance: 0.168 ns/day, 143.163 hours/ns, 1.940 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 514.36 | 514.36 | 514.36 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15851 | 0.15851 | 0.15851 | 0.0 | 0.03 Output | 0.00018831 | 0.00018831 | 0.00018831 | 0.0 | 0.00 Modify | 0.76551 | 0.76551 | 0.76551 | 0.0 | 0.15 Other | | 0.1027 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530012 ave 530012 max 530012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530012 Ave neighs/atom = 132.503 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.883565501484, Press = 7.09251210487038 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13833.818 -13833.818 -13994.76 -13994.76 311.35225 311.35225 47932.002 47932.002 -466.27658 -466.27658 14000 -13831.688 -13831.688 -13992.951 -13992.951 311.97492 311.97492 47943.89 47943.89 -609.00893 -609.00893 Loop time of 517.006 on 1 procs for 1000 steps with 4000 atoms Performance: 0.167 ns/day, 143.613 hours/ns, 1.934 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 515.98 | 515.98 | 515.98 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15941 | 0.15941 | 0.15941 | 0.0 | 0.03 Output | 0.00045106 | 0.00045106 | 0.00045106 | 0.0 | 0.00 Modify | 0.76766 | 0.76766 | 0.76766 | 0.0 | 0.15 Other | | 0.1023 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529924 ave 529924 max 529924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529924 Ave neighs/atom = 132.481 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.010934265354, Press = 7.55150317551722 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13831.688 -13831.688 -13992.951 -13992.951 311.97492 311.97492 47943.89 47943.89 -609.00893 -609.00893 15000 -13832.018 -13832.018 -13991.689 -13991.689 308.8947 308.8947 47952.639 47952.639 -788.30697 -788.30697 Loop time of 512.021 on 1 procs for 1000 steps with 4000 atoms Performance: 0.169 ns/day, 142.228 hours/ns, 1.953 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 510.99 | 510.99 | 510.99 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15909 | 0.15909 | 0.15909 | 0.0 | 0.03 Output | 0.0001884 | 0.0001884 | 0.0001884 | 0.0 | 0.00 Modify | 0.76967 | 0.76967 | 0.76967 | 0.0 | 0.15 Other | | 0.1026 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529710 ave 529710 max 529710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529710 Ave neighs/atom = 132.4275 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.030338502167, Press = 8.35480715666264 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13832.018 -13832.018 -13991.689 -13991.689 308.8947 308.8947 47952.639 47952.639 -788.30697 -788.30697 16000 -13832.522 -13832.522 -13991.664 -13991.664 307.87216 307.87216 47958.99 47958.99 -959.50201 -959.50201 Loop time of 519.856 on 1 procs for 1000 steps with 4000 atoms Performance: 0.166 ns/day, 144.404 hours/ns, 1.924 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 518.81 | 518.81 | 518.81 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16037 | 0.16037 | 0.16037 | 0.0 | 0.03 Output | 0.00022409 | 0.00022409 | 0.00022409 | 0.0 | 0.00 Modify | 0.78458 | 0.78458 | 0.78458 | 0.0 | 0.15 Other | | 0.1043 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529496 ave 529496 max 529496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529496 Ave neighs/atom = 132.374 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.135610772882, Press = 8.14983087755701 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13832.522 -13832.522 -13991.664 -13991.664 307.87216 307.87216 47958.99 47958.99 -959.50201 -959.50201 17000 -13832.83 -13832.83 -13996.294 -13996.294 316.23125 316.23125 47945.142 47945.142 -918.84991 -918.84991 Loop time of 517.652 on 1 procs for 1000 steps with 4000 atoms Performance: 0.167 ns/day, 143.792 hours/ns, 1.932 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 516.61 | 516.61 | 516.61 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15952 | 0.15952 | 0.15952 | 0.0 | 0.03 Output | 0.00018947 | 0.00018947 | 0.00018947 | 0.0 | 0.00 Modify | 0.77489 | 0.77489 | 0.77489 | 0.0 | 0.15 Other | | 0.1028 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529316 ave 529316 max 529316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529316 Ave neighs/atom = 132.329 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.084372178206, Press = 5.73241797321446 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13832.83 -13832.83 -13996.294 -13996.294 316.23125 316.23125 47945.142 47945.142 -918.84991 -918.84991 18000 -13834.76 -13834.76 -13995.042 -13995.042 310.07777 310.07777 47927.242 47927.242 -417.43971 -417.43971 Loop time of 512.437 on 1 procs for 1000 steps with 4000 atoms Performance: 0.169 ns/day, 142.344 hours/ns, 1.951 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 511.41 | 511.41 | 511.41 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15865 | 0.15865 | 0.15865 | 0.0 | 0.03 Output | 0.00018918 | 0.00018918 | 0.00018918 | 0.0 | 0.00 Modify | 0.76526 | 0.76526 | 0.76526 | 0.0 | 0.15 Other | | 0.1027 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529872 ave 529872 max 529872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529872 Ave neighs/atom = 132.468 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.101446530388, Press = 3.34355730978427 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13834.76 -13834.76 -13995.042 -13995.042 310.07777 310.07777 47927.242 47927.242 -417.43971 -417.43971 19000 -13836.177 -13836.177 -13994.115 -13994.115 305.54164 305.54164 47918.26 47918.26 -180.24851 -180.24851 Loop time of 508.294 on 1 procs for 1000 steps with 4000 atoms Performance: 0.170 ns/day, 141.193 hours/ns, 1.967 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 507.28 | 507.28 | 507.28 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1573 | 0.1573 | 0.1573 | 0.0 | 0.03 Output | 0.00019534 | 0.00019534 | 0.00019534 | 0.0 | 0.00 Modify | 0.75501 | 0.75501 | 0.75501 | 0.0 | 0.15 Other | | 0.1019 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530010 ave 530010 max 530010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530010 Ave neighs/atom = 132.5025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.096306581522, Press = 3.45114682234916 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13836.177 -13836.177 -13994.115 -13994.115 305.54164 305.54164 47918.26 47918.26 -180.24851 -180.24851 20000 -13832.469 -13832.469 -13993.595 -13993.595 311.70922 311.70922 47955.017 47955.017 -970.9489 -970.9489 Loop time of 511.897 on 1 procs for 1000 steps with 4000 atoms Performance: 0.169 ns/day, 142.194 hours/ns, 1.954 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 510.88 | 510.88 | 510.88 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15852 | 0.15852 | 0.15852 | 0.0 | 0.03 Output | 0.00019319 | 0.00019319 | 0.00019319 | 0.0 | 0.00 Modify | 0.76084 | 0.76084 | 0.76084 | 0.0 | 0.15 Other | | 0.102 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529824 ave 529824 max 529824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529824 Ave neighs/atom = 132.456 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.085999176058, Press = 3.73105877047364 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13832.469 -13832.469 -13993.595 -13993.595 311.70922 311.70922 47955.017 47955.017 -970.9489 -970.9489 21000 -13839.143 -13839.143 -13999.019 -13999.019 309.29044 309.29044 48008.294 48008.294 -2868.8273 -2868.8273 Loop time of 515.275 on 1 procs for 1000 steps with 4000 atoms Performance: 0.168 ns/day, 143.132 hours/ns, 1.941 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 514.25 | 514.25 | 514.25 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15881 | 0.15881 | 0.15881 | 0.0 | 0.03 Output | 0.00023101 | 0.00023101 | 0.00023101 | 0.0 | 0.00 Modify | 0.76485 | 0.76485 | 0.76485 | 0.0 | 0.15 Other | | 0.1021 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529774 ave 529774 max 529774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529774 Ave neighs/atom = 132.4435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.056014980929, Press = 4.05588236506171 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13839.143 -13839.143 -13999.019 -13999.019 309.29044 309.29044 48008.294 48008.294 -2868.8273 -2868.8273 22000 -13829.293 -13829.293 -13990.008 -13990.008 310.91579 310.91579 47979.807 47979.807 -1256.0711 -1256.0711 Loop time of 518.929 on 1 procs for 1000 steps with 4000 atoms Performance: 0.166 ns/day, 144.147 hours/ns, 1.927 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 517.89 | 517.89 | 517.89 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15918 | 0.15918 | 0.15918 | 0.0 | 0.03 Output | 0.00026032 | 0.00026032 | 0.00026032 | 0.0 | 0.00 Modify | 0.77263 | 0.77263 | 0.77263 | 0.0 | 0.15 Other | | 0.1027 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529724 ave 529724 max 529724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529724 Ave neighs/atom = 132.431 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.992829962953, Press = 3.05712135249303 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13829.293 -13829.293 -13990.008 -13990.008 310.91579 310.91579 47979.807 47979.807 -1256.0711 -1256.0711 23000 -13829.812 -13829.812 -13992.956 -13992.956 315.61212 315.61212 47954.677 47954.677 -893.73182 -893.73182 Loop time of 515.436 on 1 procs for 1000 steps with 4000 atoms Performance: 0.168 ns/day, 143.177 hours/ns, 1.940 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 514.41 | 514.41 | 514.41 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15925 | 0.15925 | 0.15925 | 0.0 | 0.03 Output | 0.00018988 | 0.00018988 | 0.00018988 | 0.0 | 0.00 Modify | 0.76774 | 0.76774 | 0.76774 | 0.0 | 0.15 Other | | 0.1021 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529210 ave 529210 max 529210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529210 Ave neighs/atom = 132.3025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.045628605271, Press = 2.42996024660746 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13829.812 -13829.812 -13992.956 -13992.956 315.61212 315.61212 47954.677 47954.677 -893.73182 -893.73182 24000 -13829.064 -13829.064 -13990.846 -13990.846 312.97782 312.97782 47942.546 47942.546 -338.46914 -338.46914 Loop time of 512.109 on 1 procs for 1000 steps with 4000 atoms Performance: 0.169 ns/day, 142.253 hours/ns, 1.953 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 511.08 | 511.08 | 511.08 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15852 | 0.15852 | 0.15852 | 0.0 | 0.03 Output | 0.00019522 | 0.00019522 | 0.00019522 | 0.0 | 0.00 Modify | 0.76624 | 0.76624 | 0.76624 | 0.0 | 0.15 Other | | 0.1026 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529506 ave 529506 max 529506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529506 Ave neighs/atom = 132.3765 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.113612185996, Press = 2.8642893073557 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13829.064 -13829.064 -13990.846 -13990.846 312.97782 312.97782 47942.546 47942.546 -338.46914 -338.46914 25000 -13835.707 -13835.707 -13995.78 -13995.78 309.6719 309.6719 47931.699 47931.699 -590.19171 -590.19171 Loop time of 517.143 on 1 procs for 1000 steps with 4000 atoms Performance: 0.167 ns/day, 143.651 hours/ns, 1.934 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 516.11 | 516.11 | 516.11 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15704 | 0.15704 | 0.15704 | 0.0 | 0.03 Output | 0.00019226 | 0.00019226 | 0.00019226 | 0.0 | 0.00 Modify | 0.76909 | 0.76909 | 0.76909 | 0.0 | 0.15 Other | | 0.1029 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529566 ave 529566 max 529566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529566 Ave neighs/atom = 132.3915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.090488664042, Press = 2.4706254143149 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13835.707 -13835.707 -13995.78 -13995.78 309.6719 309.6719 47931.699 47931.699 -590.19171 -590.19171 26000 -13831.996 -13831.996 -13993.635 -13993.635 312.70139 312.70139 47973.687 47973.687 -1430.7213 -1430.7213 Loop time of 514.708 on 1 procs for 1000 steps with 4000 atoms Performance: 0.168 ns/day, 142.975 hours/ns, 1.943 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 513.69 | 513.69 | 513.69 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1534 | 0.1534 | 0.1534 | 0.0 | 0.03 Output | 0.00023151 | 0.00023151 | 0.00023151 | 0.0 | 0.00 Modify | 0.76618 | 0.76618 | 0.76618 | 0.0 | 0.15 Other | | 0.09983 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530190 ave 530190 max 530190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530190 Ave neighs/atom = 132.5475 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.163899713959, Press = 1.82071501684212 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13831.996 -13831.996 -13993.635 -13993.635 312.70139 312.70139 47973.687 47973.687 -1430.7213 -1430.7213 27000 -13829.317 -13829.317 -13993.111 -13993.111 316.8701 316.8701 47995.969 47995.969 -1955.1011 -1955.1011 Loop time of 513.046 on 1 procs for 1000 steps with 4000 atoms Performance: 0.168 ns/day, 142.513 hours/ns, 1.949 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 512.03 | 512.03 | 512.03 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15295 | 0.15295 | 0.15295 | 0.0 | 0.03 Output | 0.00023449 | 0.00023449 | 0.00023449 | 0.0 | 0.00 Modify | 0.76413 | 0.76413 | 0.76413 | 0.0 | 0.15 Other | | 0.1007 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529694 ave 529694 max 529694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529694 Ave neighs/atom = 132.4235 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.135425076027, Press = 1.11573078861838 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13829.317 -13829.317 -13993.111 -13993.111 316.8701 316.8701 47995.969 47995.969 -1955.1011 -1955.1011 28000 -13836.207 -13836.207 -13994.594 -13994.594 306.40997 306.40997 47970.562 47970.562 -1491.1147 -1491.1147 Loop time of 515.631 on 1 procs for 1000 steps with 4000 atoms Performance: 0.168 ns/day, 143.231 hours/ns, 1.939 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 514.6 | 514.6 | 514.6 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15571 | 0.15571 | 0.15571 | 0.0 | 0.03 Output | 0.00025471 | 0.00025471 | 0.00025471 | 0.0 | 0.00 Modify | 0.77558 | 0.77558 | 0.77558 | 0.0 | 0.15 Other | | 0.1007 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529192 ave 529192 max 529192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529192 Ave neighs/atom = 132.298 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.056503763103, Press = 1.12037067793958 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13836.207 -13836.207 -13994.594 -13994.594 306.40997 306.40997 47970.562 47970.562 -1491.1147 -1491.1147 29000 -13831.623 -13831.623 -13992.628 -13992.628 311.4753 311.4753 47964.203 47964.203 -1096.8595 -1096.8595 Loop time of 513.66 on 1 procs for 1000 steps with 4000 atoms Performance: 0.168 ns/day, 142.683 hours/ns, 1.947 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 512.64 | 512.64 | 512.64 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15262 | 0.15262 | 0.15262 | 0.0 | 0.03 Output | 0.00018945 | 0.00018945 | 0.00018945 | 0.0 | 0.00 Modify | 0.7635 | 0.7635 | 0.7635 | 0.0 | 0.15 Other | | 0.1005 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529508 ave 529508 max 529508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529508 Ave neighs/atom = 132.377 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.042530769078, Press = 1.08796385056833 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13831.623 -13831.623 -13992.628 -13992.628 311.4753 311.4753 47964.203 47964.203 -1096.8595 -1096.8595 30000 -13837.474 -13837.474 -13996.783 -13996.783 308.19498 308.19498 47931.77 47931.77 -718.36752 -718.36752 Loop time of 510.435 on 1 procs for 1000 steps with 4000 atoms Performance: 0.169 ns/day, 141.788 hours/ns, 1.959 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 509.42 | 509.42 | 509.42 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.153 | 0.153 | 0.153 | 0.0 | 0.03 Output | 0.00024444 | 0.00024444 | 0.00024444 | 0.0 | 0.00 Modify | 0.75928 | 0.75928 | 0.75928 | 0.0 | 0.15 Other | | 0.1006 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529672 ave 529672 max 529672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529672 Ave neighs/atom = 132.418 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.965444775816, Press = 0.994471706681818 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13837.474 -13837.474 -13996.783 -13996.783 308.19498 308.19498 47931.77 47931.77 -718.36752 -718.36752 31000 -13830.427 -13830.427 -13990.98 -13990.98 310.60047 310.60047 47934.905 47934.905 -208.62855 -208.62855 Loop time of 516.271 on 1 procs for 1000 steps with 4000 atoms Performance: 0.167 ns/day, 143.409 hours/ns, 1.937 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 515.25 | 515.25 | 515.25 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1538 | 0.1538 | 0.1538 | 0.0 | 0.03 Output | 0.00019245 | 0.00019245 | 0.00019245 | 0.0 | 0.00 Modify | 0.77042 | 0.77042 | 0.77042 | 0.0 | 0.15 Other | | 0.1003 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530296 ave 530296 max 530296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530296 Ave neighs/atom = 132.574 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.900724428472, Press = 1.43303818501341 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13830.427 -13830.427 -13990.98 -13990.98 310.60047 310.60047 47934.905 47934.905 -208.62855 -208.62855 32000 -13835.757 -13835.757 -13995.594 -13995.594 309.21443 309.21443 47920.273 47920.273 -284.0158 -284.0158 Loop time of 515.344 on 1 procs for 1000 steps with 4000 atoms Performance: 0.168 ns/day, 143.151 hours/ns, 1.940 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 514.33 | 514.33 | 514.33 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15396 | 0.15396 | 0.15396 | 0.0 | 0.03 Output | 0.00019276 | 0.00019276 | 0.00019276 | 0.0 | 0.00 Modify | 0.76507 | 0.76507 | 0.76507 | 0.0 | 0.15 Other | | 0.09941 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529678 ave 529678 max 529678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529678 Ave neighs/atom = 132.4195 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.865955586381, Press = 1.10270054226545 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13835.757 -13835.757 -13995.594 -13995.594 309.21443 309.21443 47920.273 47920.273 -284.0158 -284.0158 33000 -13834.234 -13834.234 -13993.265 -13993.265 307.65653 307.65653 47911.1 47911.1 148.79355 148.79355 Loop time of 509.351 on 1 procs for 1000 steps with 4000 atoms Performance: 0.170 ns/day, 141.486 hours/ns, 1.963 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 508.35 | 508.35 | 508.35 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15285 | 0.15285 | 0.15285 | 0.0 | 0.03 Output | 0.00018941 | 0.00018941 | 0.00018941 | 0.0 | 0.00 Modify | 0.74987 | 0.74987 | 0.74987 | 0.0 | 0.15 Other | | 0.09966 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529834 ave 529834 max 529834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529834 Ave neighs/atom = 132.4585 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.792552792508, Press = 1.49897816664461 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13834.234 -13834.234 -13993.265 -13993.265 307.65653 307.65653 47911.1 47911.1 148.79355 148.79355 34000 -13831.233 -13831.233 -13994.172 -13994.172 315.21792 315.21792 47904.184 47904.184 291.16502 291.16502 Loop time of 507.778 on 1 procs for 1000 steps with 4000 atoms Performance: 0.170 ns/day, 141.049 hours/ns, 1.969 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 506.78 | 506.78 | 506.78 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15174 | 0.15174 | 0.15174 | 0.0 | 0.03 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.74971 | 0.74971 | 0.74971 | 0.0 | 0.15 Other | | 0.09999 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530118 ave 530118 max 530118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530118 Ave neighs/atom = 132.5295 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.808651559824, Press = 2.55814727705666 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13831.233 -13831.233 -13994.172 -13994.172 315.21792 315.21792 47904.184 47904.184 291.16502 291.16502 35000 -13837.022 -13837.022 -13995.874 -13995.874 307.31039 307.31039 47893.256 47893.256 342.18591 342.18591 Loop time of 521.321 on 1 procs for 1000 steps with 4000 atoms Performance: 0.166 ns/day, 144.811 hours/ns, 1.918 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 520.29 | 520.29 | 520.29 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15452 | 0.15452 | 0.15452 | 0.0 | 0.03 Output | 0.00030313 | 0.00030313 | 0.00030313 | 0.0 | 0.00 Modify | 0.77428 | 0.77428 | 0.77428 | 0.0 | 0.15 Other | | 0.1005 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529950 ave 529950 max 529950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529950 Ave neighs/atom = 132.4875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.765147203812, Press = 3.23381665130483 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13837.022 -13837.022 -13995.874 -13995.874 307.31039 307.31039 47893.256 47893.256 342.18591 342.18591 36000 -13827.761 -13827.761 -13989.574 -13989.574 313.03783 313.03783 47912.231 47912.231 435.5521 435.5521 Loop time of 519.054 on 1 procs for 1000 steps with 4000 atoms Performance: 0.166 ns/day, 144.182 hours/ns, 1.927 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 518.03 | 518.03 | 518.03 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15472 | 0.15472 | 0.15472 | 0.0 | 0.03 Output | 0.00018892 | 0.00018892 | 0.00018892 | 0.0 | 0.00 Modify | 0.77046 | 0.77046 | 0.77046 | 0.0 | 0.15 Other | | 0.101 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530052 ave 530052 max 530052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530052 Ave neighs/atom = 132.513 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.778255838632, Press = 2.46292017743395 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13827.761 -13827.761 -13989.574 -13989.574 313.03783 313.03783 47912.231 47912.231 435.5521 435.5521 37000 -13833.697 -13833.697 -13995.883 -13995.883 313.75891 313.75891 47915.549 47915.549 -123.65644 -123.65644 Loop time of 515.848 on 1 procs for 1000 steps with 4000 atoms Performance: 0.167 ns/day, 143.291 hours/ns, 1.939 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 514.83 | 514.83 | 514.83 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15269 | 0.15269 | 0.15269 | 0.0 | 0.03 Output | 0.0001919 | 0.0001919 | 0.0001919 | 0.0 | 0.00 Modify | 0.76758 | 0.76758 | 0.76758 | 0.0 | 0.15 Other | | 0.1005 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529508 ave 529508 max 529508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529508 Ave neighs/atom = 132.377 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.831251794162, Press = 2.03056866712112 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13833.697 -13833.697 -13995.883 -13995.883 313.75891 313.75891 47915.549 47915.549 -123.65644 -123.65644 38000 -13832.497 -13832.497 -13993.798 -13993.798 312.04784 312.04784 47909.13 47909.13 230.2633 230.2633 Loop time of 513.35 on 1 procs for 1000 steps with 4000 atoms Performance: 0.168 ns/day, 142.597 hours/ns, 1.948 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 512.34 | 512.34 | 512.34 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15273 | 0.15273 | 0.15273 | 0.0 | 0.03 Output | 0.00019355 | 0.00019355 | 0.00019355 | 0.0 | 0.00 Modify | 0.75867 | 0.75867 | 0.75867 | 0.0 | 0.15 Other | | 0.101 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530050 ave 530050 max 530050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530050 Ave neighs/atom = 132.5125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.852161578124, Press = 1.35849272160138 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13832.497 -13832.497 -13993.798 -13993.798 312.04784 312.04784 47909.13 47909.13 230.2633 230.2633 39000 -13835.492 -13835.492 -13994.694 -13994.694 307.98557 307.98557 47898.879 47898.879 301.16815 301.16815 Loop time of 512.092 on 1 procs for 1000 steps with 4000 atoms Performance: 0.169 ns/day, 142.248 hours/ns, 1.953 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 511.07 | 511.07 | 511.07 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1532 | 0.1532 | 0.1532 | 0.0 | 0.03 Output | 0.00019522 | 0.00019522 | 0.00019522 | 0.0 | 0.00 Modify | 0.7637 | 0.7637 | 0.7637 | 0.0 | 0.15 Other | | 0.1003 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529878 ave 529878 max 529878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529878 Ave neighs/atom = 132.4695 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.772588461214, Press = 1.24653533824462 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13835.492 -13835.492 -13994.694 -13994.694 307.98557 307.98557 47898.879 47898.879 301.16815 301.16815 40000 -13833.801 -13833.801 -13995.535 -13995.535 312.88579 312.88579 47915.42 47915.42 -119.53816 -119.53816 Loop time of 518.935 on 1 procs for 1000 steps with 4000 atoms Performance: 0.166 ns/day, 144.149 hours/ns, 1.927 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 517.9 | 517.9 | 517.9 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.155 | 0.155 | 0.155 | 0.0 | 0.03 Output | 0.0002359 | 0.0002359 | 0.0002359 | 0.0 | 0.00 Modify | 0.77558 | 0.77558 | 0.77558 | 0.0 | 0.15 Other | | 0.1023 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530184 ave 530184 max 530184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530184 Ave neighs/atom = 132.546 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.804175942609, Press = 0.894387744120941 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13833.801 -13833.801 -13995.535 -13995.535 312.88579 312.88579 47915.42 47915.42 -119.53816 -119.53816 41000 -13826.101 -13826.101 -13989.827 -13989.827 316.73987 316.73987 47934.727 47934.727 -48.199266 -48.199266 Loop time of 513.677 on 1 procs for 1000 steps with 4000 atoms Performance: 0.168 ns/day, 142.688 hours/ns, 1.947 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 512.66 | 512.66 | 512.66 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15299 | 0.15299 | 0.15299 | 0.0 | 0.03 Output | 0.00023883 | 0.00023883 | 0.00023883 | 0.0 | 0.00 Modify | 0.7631 | 0.7631 | 0.7631 | 0.0 | 0.15 Other | | 0.1007 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529982 ave 529982 max 529982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529982 Ave neighs/atom = 132.4955 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.867200987441, Press = 1.03370505275524 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13826.101 -13826.101 -13989.827 -13989.827 316.73987 316.73987 47934.727 47934.727 -48.199266 -48.199266 42000 -13833.473 -13833.473 -13996.552 -13996.552 315.48575 315.48575 47910.509 47910.509 -68.971848 -68.971848 Loop time of 518.449 on 1 procs for 1000 steps with 4000 atoms Performance: 0.167 ns/day, 144.014 hours/ns, 1.929 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 517.43 | 517.43 | 517.43 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15415 | 0.15415 | 0.15415 | 0.0 | 0.03 Output | 0.00019067 | 0.00019067 | 0.00019067 | 0.0 | 0.00 Modify | 0.76884 | 0.76884 | 0.76884 | 0.0 | 0.15 Other | | 0.1004 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529556 ave 529556 max 529556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529556 Ave neighs/atom = 132.389 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.908609831276, Press = 1.30807833784632 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13833.473 -13833.473 -13996.552 -13996.552 315.48575 315.48575 47910.509 47910.509 -68.971848 -68.971848 43000 -13836.721 -13836.721 -13996.669 -13996.669 309.4308 309.4308 47899.445 47899.445 151.15303 151.15303 Loop time of 516.965 on 1 procs for 1000 steps with 4000 atoms Performance: 0.167 ns/day, 143.601 hours/ns, 1.934 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 515.94 | 515.94 | 515.94 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15263 | 0.15263 | 0.15263 | 0.0 | 0.03 Output | 0.00019093 | 0.00019093 | 0.00019093 | 0.0 | 0.00 Modify | 0.77051 | 0.77051 | 0.77051 | 0.0 | 0.15 Other | | 0.1011 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530122 ave 530122 max 530122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530122 Ave neighs/atom = 132.5305 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.931965031838, Press = 1.84790211656794 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13836.721 -13836.721 -13996.669 -13996.669 309.4308 309.4308 47899.445 47899.445 151.15303 151.15303 44000 -13832.937 -13832.937 -13994.51 -13994.51 312.57476 312.57476 47929.594 47929.594 -400.46764 -400.46764 Loop time of 515.416 on 1 procs for 1000 steps with 4000 atoms Performance: 0.168 ns/day, 143.171 hours/ns, 1.940 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 514.4 | 514.4 | 514.4 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15402 | 0.15402 | 0.15402 | 0.0 | 0.03 Output | 0.00019184 | 0.00019184 | 0.00019184 | 0.0 | 0.00 Modify | 0.76379 | 0.76379 | 0.76379 | 0.0 | 0.15 Other | | 0.1001 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530348 ave 530348 max 530348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530348 Ave neighs/atom = 132.587 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.881013268293, Press = 2.86989668074557 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13832.937 -13832.937 -13994.51 -13994.51 312.57476 312.57476 47929.594 47929.594 -400.46764 -400.46764 45000 -13835.892 -13835.892 -13997.806 -13997.806 313.23362 313.23362 47916.865 47916.865 -378.54926 -378.54926 Loop time of 515.519 on 1 procs for 1000 steps with 4000 atoms Performance: 0.168 ns/day, 143.200 hours/ns, 1.940 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 514.5 | 514.5 | 514.5 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15303 | 0.15303 | 0.15303 | 0.0 | 0.03 Output | 0.00020815 | 0.00020815 | 0.00020815 | 0.0 | 0.00 Modify | 0.76639 | 0.76639 | 0.76639 | 0.0 | 0.15 Other | | 0.1007 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529878 ave 529878 max 529878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529878 Ave neighs/atom = 132.4695 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.876128835666, Press = 1.71346497520435 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13835.892 -13835.892 -13997.806 -13997.806 313.23362 313.23362 47916.865 47916.865 -378.54926 -378.54926 46000 -13830.473 -13830.473 -13993.379 -13993.379 315.15291 315.15291 47925.921 47925.921 -149.23585 -149.23585 Loop time of 512.723 on 1 procs for 1000 steps with 4000 atoms Performance: 0.169 ns/day, 142.423 hours/ns, 1.950 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 511.72 | 511.72 | 511.72 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15271 | 0.15271 | 0.15271 | 0.0 | 0.03 Output | 0.00024372 | 0.00024372 | 0.00024372 | 0.0 | 0.00 Modify | 0.75444 | 0.75444 | 0.75444 | 0.0 | 0.15 Other | | 0.1 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530326 ave 530326 max 530326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530326 Ave neighs/atom = 132.5815 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.843960704039, Press = 1.4374864079535 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13830.473 -13830.473 -13993.379 -13993.379 315.15291 315.15291 47925.921 47925.921 -149.23585 -149.23585 47000 -13833.337 -13833.337 -13994.56 -13994.56 311.89642 311.89642 47929.749 47929.749 -420.51868 -420.51868 Loop time of 512.488 on 1 procs for 1000 steps with 4000 atoms Performance: 0.169 ns/day, 142.358 hours/ns, 1.951 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 511.48 | 511.48 | 511.48 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15166 | 0.15166 | 0.15166 | 0.0 | 0.03 Output | 0.00019168 | 0.00019168 | 0.00019168 | 0.0 | 0.00 Modify | 0.75753 | 0.75753 | 0.75753 | 0.0 | 0.15 Other | | 0.1003 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529858 ave 529858 max 529858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529858 Ave neighs/atom = 132.4645 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.85118454356, Press = 1.3387647383147 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13833.337 -13833.337 -13994.56 -13994.56 311.89642 311.89642 47929.749 47929.749 -420.51868 -420.51868 48000 -13827.317 -13827.317 -13991.923 -13991.923 318.4414 318.4414 47977.285 47977.285 -1255.6273 -1255.6273 Loop time of 512.547 on 1 procs for 1000 steps with 4000 atoms Performance: 0.169 ns/day, 142.374 hours/ns, 1.951 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 511.54 | 511.54 | 511.54 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15257 | 0.15257 | 0.15257 | 0.0 | 0.03 Output | 0.00023841 | 0.00023841 | 0.00023841 | 0.0 | 0.00 Modify | 0.75622 | 0.75622 | 0.75622 | 0.0 | 0.15 Other | | 0.09949 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529544 ave 529544 max 529544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529544 Ave neighs/atom = 132.386 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.902478375437, Press = 1.65089578931883 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13827.317 -13827.317 -13991.923 -13991.923 318.4414 318.4414 47977.285 47977.285 -1255.6273 -1255.6273 49000 -13831.032 -13831.032 -13992.485 -13992.485 312.34221 312.34221 48001.028 48001.028 -1950.7664 -1950.7664 Loop time of 508.311 on 1 procs for 1000 steps with 4000 atoms Performance: 0.170 ns/day, 141.198 hours/ns, 1.967 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 507.31 | 507.31 | 507.31 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15128 | 0.15128 | 0.15128 | 0.0 | 0.03 Output | 0.00024253 | 0.00024253 | 0.00024253 | 0.0 | 0.00 Modify | 0.74761 | 0.74761 | 0.74761 | 0.0 | 0.15 Other | | 0.09942 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529446 ave 529446 max 529446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529446 Ave neighs/atom = 132.3615 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.916010765809, Press = 2.40075194605618 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13831.032 -13831.032 -13992.485 -13992.485 312.34221 312.34221 48001.028 48001.028 -1950.7664 -1950.7664 50000 -13836.331 -13836.331 -13996.17 -13996.17 309.22052 309.22052 47951.336 47951.336 -1089.6749 -1089.6749 Loop time of 502.869 on 1 procs for 1000 steps with 4000 atoms Performance: 0.172 ns/day, 139.686 hours/ns, 1.989 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 501.88 | 501.88 | 501.88 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15117 | 0.15117 | 0.15117 | 0.0 | 0.03 Output | 0.00019144 | 0.00019144 | 0.00019144 | 0.0 | 0.00 Modify | 0.74249 | 0.74249 | 0.74249 | 0.0 | 0.15 Other | | 0.09898 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529416 ave 529416 max 529416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529416 Ave neighs/atom = 132.354 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.905851766838, Press = 1.62901911676511 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13836.331 -13836.331 -13996.17 -13996.17 309.22052 309.22052 47951.336 47951.336 -1089.6749 -1089.6749 51000 -13830.369 -13830.369 -13992.684 -13992.684 314.00986 314.00986 47944.33 47944.33 -536.65187 -536.65187 Loop time of 503.372 on 1 procs for 1000 steps with 4000 atoms Performance: 0.172 ns/day, 139.826 hours/ns, 1.987 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 502.38 | 502.38 | 502.38 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14973 | 0.14973 | 0.14973 | 0.0 | 0.03 Output | 0.00018944 | 0.00018944 | 0.00018944 | 0.0 | 0.00 Modify | 0.74109 | 0.74109 | 0.74109 | 0.0 | 0.15 Other | | 0.09834 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529912 ave 529912 max 529912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529912 Ave neighs/atom = 132.478 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.871330098957, Press = 1.19434524271567 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13830.369 -13830.369 -13992.684 -13992.684 314.00986 314.00986 47944.33 47944.33 -536.65187 -536.65187 52000 -13829.274 -13829.274 -13993.695 -13993.695 318.08274 318.08274 47954.574 47954.574 -857.26839 -857.26839 Loop time of 507.181 on 1 procs for 1000 steps with 4000 atoms Performance: 0.170 ns/day, 140.884 hours/ns, 1.972 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 506.18 | 506.18 | 506.18 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15167 | 0.15167 | 0.15167 | 0.0 | 0.03 Output | 0.000498 | 0.000498 | 0.000498 | 0.0 | 0.00 Modify | 0.74457 | 0.74457 | 0.74457 | 0.0 | 0.15 Other | | 0.1004 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529920 ave 529920 max 529920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529920 Ave neighs/atom = 132.48 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.860525497178, Press = 1.15013969234447 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13829.274 -13829.274 -13993.695 -13993.695 318.08274 318.08274 47954.574 47954.574 -857.26839 -857.26839 53000 -13832.207 -13832.207 -13992.418 -13992.418 309.94004 309.94004 47965.155 47965.155 -1129.8107 -1129.8107 Loop time of 502.202 on 1 procs for 1000 steps with 4000 atoms Performance: 0.172 ns/day, 139.501 hours/ns, 1.991 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 501.21 | 501.21 | 501.21 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14939 | 0.14939 | 0.14939 | 0.0 | 0.03 Output | 0.00019214 | 0.00019214 | 0.00019214 | 0.0 | 0.00 Modify | 0.73971 | 0.73971 | 0.73971 | 0.0 | 0.15 Other | | 0.09868 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529782 ave 529782 max 529782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529782 Ave neighs/atom = 132.4455 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.866036022277, Press = 1.33130890737007 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13832.207 -13832.207 -13992.418 -13992.418 309.94004 309.94004 47965.155 47965.155 -1129.8107 -1129.8107 54000 -13837.512 -13837.512 -13996.382 -13996.382 307.34362 307.34362 47965.527 47965.527 -1534.2251 -1534.2251 Loop time of 505.533 on 1 procs for 1000 steps with 4000 atoms Performance: 0.171 ns/day, 140.426 hours/ns, 1.978 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 504.53 | 504.53 | 504.53 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15054 | 0.15054 | 0.15054 | 0.0 | 0.03 Output | 0.00019012 | 0.00019012 | 0.00019012 | 0.0 | 0.00 Modify | 0.75278 | 0.75278 | 0.75278 | 0.0 | 0.15 Other | | 0.0991 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529740 ave 529740 max 529740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529740 Ave neighs/atom = 132.435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.903398758554, Press = 1.79778648101208 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13837.512 -13837.512 -13996.382 -13996.382 307.34362 307.34362 47965.527 47965.527 -1534.2251 -1534.2251 55000 -13828.77 -13828.77 -13994.046 -13994.046 319.73713 319.73713 47993.954 47993.954 -1845.2868 -1845.2868 Loop time of 514.529 on 1 procs for 1000 steps with 4000 atoms Performance: 0.168 ns/day, 142.925 hours/ns, 1.944 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 513.5 | 513.5 | 513.5 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15495 | 0.15495 | 0.15495 | 0.0 | 0.03 Output | 0.00019298 | 0.00019298 | 0.00019298 | 0.0 | 0.00 Modify | 0.77104 | 0.77104 | 0.77104 | 0.0 | 0.15 Other | | 0.1004 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529820 ave 529820 max 529820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529820 Ave neighs/atom = 132.455 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.892487019672, Press = 1.78299486449843 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13828.77 -13828.77 -13994.046 -13994.046 319.73713 319.73713 47993.954 47993.954 -1845.2868 -1845.2868 56000 -13833.75 -13833.75 -13994.383 -13994.383 310.75601 310.75601 47939.353 47939.353 -584.81219 -584.81219 Loop time of 510.161 on 1 procs for 1000 steps with 4000 atoms Performance: 0.169 ns/day, 141.711 hours/ns, 1.960 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 509.15 | 509.15 | 509.15 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15263 | 0.15263 | 0.15263 | 0.0 | 0.03 Output | 0.00019067 | 0.00019067 | 0.00019067 | 0.0 | 0.00 Modify | 0.75462 | 0.75462 | 0.75462 | 0.0 | 0.15 Other | | 0.09934 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529366 ave 529366 max 529366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529366 Ave neighs/atom = 132.3415 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.871703008384, Press = 0.962870316104256 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13833.75 -13833.75 -13994.383 -13994.383 310.75601 310.75601 47939.353 47939.353 -584.81219 -584.81219 57000 -13832.084 -13832.084 -13993.953 -13993.953 313.14612 313.14612 47952.275 47952.275 -870.59673 -870.59673 Loop time of 508.833 on 1 procs for 1000 steps with 4000 atoms Performance: 0.170 ns/day, 141.342 hours/ns, 1.965 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 507.82 | 507.82 | 507.82 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15132 | 0.15132 | 0.15132 | 0.0 | 0.03 Output | 0.00025004 | 0.00025004 | 0.00025004 | 0.0 | 0.00 Modify | 0.75706 | 0.75706 | 0.75706 | 0.0 | 0.15 Other | | 0.09982 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529942 ave 529942 max 529942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529942 Ave neighs/atom = 132.4855 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.858149130005, Press = 0.560128451860702 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13832.084 -13832.084 -13993.953 -13993.953 313.14612 313.14612 47952.275 47952.275 -870.59673 -870.59673 58000 -13835.302 -13835.302 -13996.595 -13996.595 312.03352 312.03352 47966.54 47966.54 -1535.8605 -1535.8605 Loop time of 511.105 on 1 procs for 1000 steps with 4000 atoms Performance: 0.169 ns/day, 141.974 hours/ns, 1.957 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 510.09 | 510.09 | 510.09 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1531 | 0.1531 | 0.1531 | 0.0 | 0.03 Output | 0.00019159 | 0.00019159 | 0.00019159 | 0.0 | 0.00 Modify | 0.75842 | 0.75842 | 0.75842 | 0.0 | 0.15 Other | | 0.09933 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529820 ave 529820 max 529820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529820 Ave neighs/atom = 132.455 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.828607868458, Press = 0.594270902356763 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13835.302 -13835.302 -13996.595 -13996.595 312.03352 312.03352 47966.54 47966.54 -1535.8605 -1535.8605 59000 -13832.988 -13832.988 -13993.201 -13993.201 309.94335 309.94335 47996.319 47996.319 -1973.6471 -1973.6471 Loop time of 516.646 on 1 procs for 1000 steps with 4000 atoms Performance: 0.167 ns/day, 143.513 hours/ns, 1.936 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 515.62 | 515.62 | 515.62 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15436 | 0.15436 | 0.15436 | 0.0 | 0.03 Output | 0.00019494 | 0.00019494 | 0.00019494 | 0.0 | 0.00 Modify | 0.77127 | 0.77127 | 0.77127 | 0.0 | 0.15 Other | | 0.1009 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529686 ave 529686 max 529686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529686 Ave neighs/atom = 132.4215 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.839723652553, Press = 0.210714933688245 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13832.988 -13832.988 -13993.201 -13993.201 309.94335 309.94335 47996.319 47996.319 -1973.6471 -1973.6471 60000 -13833.112 -13833.112 -13992.247 -13992.247 307.85881 307.85881 48001.393 48001.393 -2064.0402 -2064.0402 Loop time of 507.332 on 1 procs for 1000 steps with 4000 atoms Performance: 0.170 ns/day, 140.926 hours/ns, 1.971 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 506.33 | 506.33 | 506.33 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15216 | 0.15216 | 0.15216 | 0.0 | 0.03 Output | 0.0001902 | 0.0001902 | 0.0001902 | 0.0 | 0.00 Modify | 0.75352 | 0.75352 | 0.75352 | 0.0 | 0.15 Other | | 0.09835 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529420 ave 529420 max 529420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529420 Ave neighs/atom = 132.355 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.805659161454, Press = 0.323238272558759 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13833.112 -13833.112 -13992.247 -13992.247 307.85881 307.85881 48001.393 48001.393 -2064.0402 -2064.0402 61000 -13831.99 -13831.99 -13993.493 -13993.493 312.4392 312.4392 47953.575 47953.575 -897.19716 -897.19716 Loop time of 515.756 on 1 procs for 1000 steps with 4000 atoms Performance: 0.168 ns/day, 143.266 hours/ns, 1.939 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 514.74 | 514.74 | 514.74 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15311 | 0.15311 | 0.15311 | 0.0 | 0.03 Output | 0.00023984 | 0.00023984 | 0.00023984 | 0.0 | 0.00 Modify | 0.76197 | 0.76197 | 0.76197 | 0.0 | 0.15 Other | | 0.0997 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529610 ave 529610 max 529610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529610 Ave neighs/atom = 132.4025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.793162861534, Press = 0.509921267937722 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13831.99 -13831.99 -13993.493 -13993.493 312.4392 312.4392 47953.575 47953.575 -897.19716 -897.19716 62000 -13832.95 -13832.95 -13995.876 -13995.876 315.19282 315.19282 47933.502 47933.502 -575.83429 -575.83429 Loop time of 506.17 on 1 procs for 1000 steps with 4000 atoms Performance: 0.171 ns/day, 140.603 hours/ns, 1.976 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 505.17 | 505.17 | 505.17 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15081 | 0.15081 | 0.15081 | 0.0 | 0.03 Output | 0.00018947 | 0.00018947 | 0.00018947 | 0.0 | 0.00 Modify | 0.7476 | 0.7476 | 0.7476 | 0.0 | 0.15 Other | | 0.1001 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529996 ave 529996 max 529996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529996 Ave neighs/atom = 132.499 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.789769099119, Press = 0.566312437197797 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13832.95 -13832.95 -13995.876 -13995.876 315.19282 315.19282 47933.502 47933.502 -575.83429 -575.83429 63000 -13831.327 -13831.327 -13993.403 -13993.403 313.54675 313.54675 47950.936 47950.936 -782.79347 -782.79347 Loop time of 507.364 on 1 procs for 1000 steps with 4000 atoms Performance: 0.170 ns/day, 140.934 hours/ns, 1.971 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 506.36 | 506.36 | 506.36 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15153 | 0.15153 | 0.15153 | 0.0 | 0.03 Output | 0.00023703 | 0.00023703 | 0.00023703 | 0.0 | 0.00 Modify | 0.75247 | 0.75247 | 0.75247 | 0.0 | 0.15 Other | | 0.1001 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530216 ave 530216 max 530216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530216 Ave neighs/atom = 132.554 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.808941640791, Press = 0.546411607534383 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13831.327 -13831.327 -13993.403 -13993.403 313.54675 313.54675 47950.936 47950.936 -782.79347 -782.79347 64000 -13833.039 -13833.039 -13992.573 -13992.573 308.62927 308.62927 48007.708 48007.708 -2183.0881 -2183.0881 Loop time of 503.365 on 1 procs for 1000 steps with 4000 atoms Performance: 0.172 ns/day, 139.824 hours/ns, 1.987 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 502.37 | 502.37 | 502.37 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15034 | 0.15034 | 0.15034 | 0.0 | 0.03 Output | 0.00019044 | 0.00019044 | 0.00019044 | 0.0 | 0.00 Modify | 0.74353 | 0.74353 | 0.74353 | 0.0 | 0.15 Other | | 0.0989 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529670 ave 529670 max 529670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529670 Ave neighs/atom = 132.4175 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.780753751323, Press = 0.652906926142168 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13833.039 -13833.039 -13992.573 -13992.573 308.62927 308.62927 48007.708 48007.708 -2183.0881 -2183.0881 65000 -13834.855 -13834.855 -13992.937 -13992.937 305.81947 305.81947 48011.785 48011.785 -2411.3735 -2411.3735 Loop time of 503.325 on 1 procs for 1000 steps with 4000 atoms Performance: 0.172 ns/day, 139.812 hours/ns, 1.987 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 502.34 | 502.34 | 502.34 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15003 | 0.15003 | 0.15003 | 0.0 | 0.03 Output | 0.00022965 | 0.00022965 | 0.00022965 | 0.0 | 0.00 Modify | 0.73897 | 0.73897 | 0.73897 | 0.0 | 0.15 Other | | 0.09804 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529352 ave 529352 max 529352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529352 Ave neighs/atom = 132.338 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.776867652664, Press = 0.667912159093546 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13834.855 -13834.855 -13992.937 -13992.937 305.81947 305.81947 48011.785 48011.785 -2411.3735 -2411.3735 66000 -13825.031 -13825.031 -13992.675 -13992.675 324.31891 324.31891 48012.219 48012.219 -2221.7 -2221.7 Loop time of 499.716 on 1 procs for 1000 steps with 4000 atoms Performance: 0.173 ns/day, 138.810 hours/ns, 2.001 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 498.72 | 498.72 | 498.72 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15041 | 0.15041 | 0.15041 | 0.0 | 0.03 Output | 0.00019018 | 0.00019018 | 0.00019018 | 0.0 | 0.00 Modify | 0.74122 | 0.74122 | 0.74122 | 0.0 | 0.15 Other | | 0.09924 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529298 ave 529298 max 529298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529298 Ave neighs/atom = 132.3245 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.787645422507, Press = 0.549226355635719 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13825.031 -13825.031 -13992.675 -13992.675 324.31891 324.31891 48012.219 48012.219 -2221.7 -2221.7 67000 -13833.144 -13833.144 -13993.682 -13993.682 310.57155 310.57155 47973.777 47973.777 -1460.4856 -1460.4856 Loop time of 503.976 on 1 procs for 1000 steps with 4000 atoms Performance: 0.171 ns/day, 139.993 hours/ns, 1.984 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 502.98 | 502.98 | 502.98 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15076 | 0.15076 | 0.15076 | 0.0 | 0.03 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.74269 | 0.74269 | 0.74269 | 0.0 | 0.15 Other | | 0.09952 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529142 ave 529142 max 529142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529142 Ave neighs/atom = 132.2855 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.807186641074, Press = 0.449202436340262 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13833.144 -13833.144 -13993.682 -13993.682 310.57155 310.57155 47973.777 47973.777 -1460.4856 -1460.4856 68000 -13827.005 -13827.005 -13990.649 -13990.649 316.58055 316.58055 47956.899 47956.899 -668.53404 -668.53404 Loop time of 510.286 on 1 procs for 1000 steps with 4000 atoms Performance: 0.169 ns/day, 141.746 hours/ns, 1.960 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 509.28 | 509.28 | 509.28 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15327 | 0.15327 | 0.15327 | 0.0 | 0.03 Output | 0.00019394 | 0.00019394 | 0.00019394 | 0.0 | 0.00 Modify | 0.75692 | 0.75692 | 0.75692 | 0.0 | 0.15 Other | | 0.09952 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529306 ave 529306 max 529306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529306 Ave neighs/atom = 132.3265 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.828554181824, Press = 0.507456605347383 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13827.005 -13827.005 -13990.649 -13990.649 316.58055 316.58055 47956.899 47956.899 -668.53404 -668.53404 69000 -13831.46 -13831.46 -13995.301 -13995.301 316.96063 316.96063 47949.893 47949.893 -900.98796 -900.98796 Loop time of 500.537 on 1 procs for 1000 steps with 4000 atoms Performance: 0.173 ns/day, 139.038 hours/ns, 1.998 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 499.55 | 499.55 | 499.55 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.149 | 0.149 | 0.149 | 0.0 | 0.03 Output | 0.00019032 | 0.00019032 | 0.00019032 | 0.0 | 0.00 Modify | 0.73862 | 0.73862 | 0.73862 | 0.0 | 0.15 Other | | 0.09904 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529422 ave 529422 max 529422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529422 Ave neighs/atom = 132.3555 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.846845617587, Press = 0.256163853749519 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13831.46 -13831.46 -13995.301 -13995.301 316.96063 316.96063 47949.893 47949.893 -900.98796 -900.98796 70000 -13834.792 -13834.792 -13995.184 -13995.184 310.2907 310.2907 47973.104 47973.104 -1530.893 -1530.893 Loop time of 503.783 on 1 procs for 1000 steps with 4000 atoms Performance: 0.172 ns/day, 139.940 hours/ns, 1.985 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 502.79 | 502.79 | 502.79 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14961 | 0.14961 | 0.14961 | 0.0 | 0.03 Output | 0.00018781 | 0.00018781 | 0.00018781 | 0.0 | 0.00 Modify | 0.74203 | 0.74203 | 0.74203 | 0.0 | 0.15 Other | | 0.09902 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530176 ave 530176 max 530176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530176 Ave neighs/atom = 132.544 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.857289011793, Press = -0.5873194157468 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13834.792 -13834.792 -13995.184 -13995.184 310.2907 310.2907 47973.104 47973.104 -1530.893 -1530.893 71000 -13834.131 -13834.131 -13993.923 -13993.923 309.12936 309.12936 47958.196 47958.196 -1115.273 -1115.273 Loop time of 506.566 on 1 procs for 1000 steps with 4000 atoms Performance: 0.171 ns/day, 140.713 hours/ns, 1.974 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 505.57 | 505.57 | 505.57 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15077 | 0.15077 | 0.15077 | 0.0 | 0.03 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.00 Modify | 0.74583 | 0.74583 | 0.74583 | 0.0 | 0.15 Other | | 0.09852 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530228 ave 530228 max 530228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530228 Ave neighs/atom = 132.557 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.877437439372, Press = -0.319397173038128 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13834.131 -13834.131 -13993.923 -13993.923 309.12936 309.12936 47958.196 47958.196 -1115.273 -1115.273 72000 -13831.283 -13831.283 -13994.589 -13994.589 315.92817 315.92817 47938.132 47938.132 -600.90958 -600.90958 Loop time of 503.514 on 1 procs for 1000 steps with 4000 atoms Performance: 0.172 ns/day, 139.865 hours/ns, 1.986 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 502.53 | 502.53 | 502.53 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1503 | 0.1503 | 0.1503 | 0.0 | 0.03 Output | 0.00018975 | 0.00018975 | 0.00018975 | 0.0 | 0.00 Modify | 0.73892 | 0.73892 | 0.73892 | 0.0 | 0.15 Other | | 0.09851 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529872 ave 529872 max 529872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529872 Ave neighs/atom = 132.468 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.894490906339, Press = 0.0437682541152097 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13831.283 -13831.283 -13994.589 -13994.589 315.92817 315.92817 47938.132 47938.132 -600.90958 -600.90958 73000 -13834.253 -13834.253 -13996.248 -13996.248 313.39018 313.39018 47934.975 47934.975 -719.38665 -719.38665 Loop time of 506.727 on 1 procs for 1000 steps with 4000 atoms Performance: 0.171 ns/day, 140.758 hours/ns, 1.973 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 505.73 | 505.73 | 505.73 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15012 | 0.15012 | 0.15012 | 0.0 | 0.03 Output | 0.00018802 | 0.00018802 | 0.00018802 | 0.0 | 0.00 Modify | 0.74559 | 0.74559 | 0.74559 | 0.0 | 0.15 Other | | 0.09955 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529770 ave 529770 max 529770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529770 Ave neighs/atom = 132.4425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.899736827292, Press = 0.125932856127189 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13834.253 -13834.253 -13996.248 -13996.248 313.39018 313.39018 47934.975 47934.975 -719.38665 -719.38665 74000 -13831.452 -13831.452 -13994.268 -13994.268 314.97888 314.97888 47925.823 47925.823 -237.33892 -237.33892 Loop time of 504.96 on 1 procs for 1000 steps with 4000 atoms Performance: 0.171 ns/day, 140.267 hours/ns, 1.980 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 503.95 | 503.95 | 503.95 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15185 | 0.15185 | 0.15185 | 0.0 | 0.03 Output | 0.0001925 | 0.0001925 | 0.0001925 | 0.0 | 0.00 Modify | 0.75568 | 0.75568 | 0.75568 | 0.0 | 0.15 Other | | 0.09987 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529980 ave 529980 max 529980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529980 Ave neighs/atom = 132.495 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.899431770652, Press = -0.119927540585821 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13831.452 -13831.452 -13994.268 -13994.268 314.97888 314.97888 47925.823 47925.823 -237.33892 -237.33892 75000 -13840.039 -13840.039 -13999.623 -13999.623 308.726 308.726 47898.629 47898.629 -134.95711 -134.95711 Loop time of 504.898 on 1 procs for 1000 steps with 4000 atoms Performance: 0.171 ns/day, 140.249 hours/ns, 1.981 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 503.9 | 503.9 | 503.9 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15141 | 0.15141 | 0.15141 | 0.0 | 0.03 Output | 0.00019063 | 0.00019063 | 0.00019063 | 0.0 | 0.00 Modify | 0.74514 | 0.74514 | 0.74514 | 0.0 | 0.15 Other | | 0.0985 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530128 ave 530128 max 530128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530128 Ave neighs/atom = 132.532 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.888138874925, Press = -0.23953976195222 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13840.039 -13840.039 -13999.623 -13999.623 308.726 308.726 47898.629 47898.629 -134.95711 -134.95711 76000 -13829.381 -13829.381 -13992.329 -13992.329 315.23445 315.23445 47907.801 47907.801 436.64863 436.64863 Loop time of 500.294 on 1 procs for 1000 steps with 4000 atoms Performance: 0.173 ns/day, 138.970 hours/ns, 1.999 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 499.3 | 499.3 | 499.3 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14955 | 0.14955 | 0.14955 | 0.0 | 0.03 Output | 0.00024981 | 0.00024981 | 0.00024981 | 0.0 | 0.00 Modify | 0.74336 | 0.74336 | 0.74336 | 0.0 | 0.15 Other | | 0.09907 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530674 ave 530674 max 530674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530674 Ave neighs/atom = 132.6685 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.875664615789, Press = -0.231071148465033 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13829.381 -13829.381 -13992.329 -13992.329 315.23445 315.23445 47907.801 47907.801 436.64863 436.64863 77000 -13830.067 -13830.067 -13991.136 -13991.136 311.60043 311.60043 47893.565 47893.565 795.02677 795.02677 Loop time of 499.66 on 1 procs for 1000 steps with 4000 atoms Performance: 0.173 ns/day, 138.794 hours/ns, 2.001 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 498.67 | 498.67 | 498.67 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14928 | 0.14928 | 0.14928 | 0.0 | 0.03 Output | 0.00023318 | 0.00023318 | 0.00023318 | 0.0 | 0.00 Modify | 0.73746 | 0.73746 | 0.73746 | 0.0 | 0.15 Other | | 0.09872 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530174 ave 530174 max 530174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530174 Ave neighs/atom = 132.5435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.881654083131, Press = -0.216431502882603 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13830.067 -13830.067 -13991.136 -13991.136 311.60043 311.60043 47893.565 47893.565 795.02677 795.02677 78000 -13835.679 -13835.679 -13996.209 -13996.209 310.55589 310.55589 47876.872 47876.872 775.05375 775.05375 Loop time of 500.534 on 1 procs for 1000 steps with 4000 atoms Performance: 0.173 ns/day, 139.037 hours/ns, 1.998 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 499.55 | 499.55 | 499.55 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14966 | 0.14966 | 0.14966 | 0.0 | 0.03 Output | 0.00018982 | 0.00018982 | 0.00018982 | 0.0 | 0.00 Modify | 0.73188 | 0.73188 | 0.73188 | 0.0 | 0.15 Other | | 0.09825 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529782 ave 529782 max 529782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529782 Ave neighs/atom = 132.4455 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.86494693467, Press = 0.0968079414388978 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13835.679 -13835.679 -13996.209 -13996.209 310.55589 310.55589 47876.872 47876.872 775.05375 775.05375 79000 -13830.612 -13830.612 -13992.903 -13992.903 313.96305 313.96305 47902.944 47902.944 438.70804 438.70804 Loop time of 501.234 on 1 procs for 1000 steps with 4000 atoms Performance: 0.172 ns/day, 139.232 hours/ns, 1.995 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 500.25 | 500.25 | 500.25 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14997 | 0.14997 | 0.14997 | 0.0 | 0.03 Output | 0.00018991 | 0.00018991 | 0.00018991 | 0.0 | 0.00 Modify | 0.7359 | 0.7359 | 0.7359 | 0.0 | 0.15 Other | | 0.09732 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530312 ave 530312 max 530312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530312 Ave neighs/atom = 132.578 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.869033205932, Press = 0.307219450012331 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13830.612 -13830.612 -13992.903 -13992.903 313.96305 313.96305 47902.944 47902.944 438.70804 438.70804 80000 -13835.18 -13835.18 -13993.658 -13993.658 306.58732 306.58732 47892.396 47892.396 549.104 549.104 Loop time of 491.063 on 1 procs for 1000 steps with 4000 atoms Performance: 0.176 ns/day, 136.407 hours/ns, 2.036 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 490.1 | 490.1 | 490.1 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14671 | 0.14671 | 0.14671 | 0.0 | 0.03 Output | 0.00024351 | 0.00024351 | 0.00024351 | 0.0 | 0.00 Modify | 0.7192 | 0.7192 | 0.7192 | 0.0 | 0.15 Other | | 0.09763 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529860 ave 529860 max 529860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529860 Ave neighs/atom = 132.465 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.841419987133, Press = 0.595198832988083 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13835.18 -13835.18 -13993.658 -13993.658 306.58732 306.58732 47892.396 47892.396 549.104 549.104 81000 -13834.625 -13834.625 -13993.568 -13993.568 307.48463 307.48463 47894.594 47894.594 542.29975 542.29975 Loop time of 486.986 on 1 procs for 1000 steps with 4000 atoms Performance: 0.177 ns/day, 135.274 hours/ns, 2.053 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 486.04 | 486.04 | 486.04 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14586 | 0.14586 | 0.14586 | 0.0 | 0.03 Output | 0.0002413 | 0.0002413 | 0.0002413 | 0.0 | 0.00 Modify | 0.70793 | 0.70793 | 0.70793 | 0.0 | 0.15 Other | | 0.09546 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530260 ave 530260 max 530260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530260 Ave neighs/atom = 132.565 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.85076749721, Press = 0.547414696513764 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13834.625 -13834.625 -13993.568 -13993.568 307.48463 307.48463 47894.594 47894.594 542.29975 542.29975 82000 -13830.246 -13830.246 -13993.335 -13993.335 315.50736 315.50736 47919.282 47919.282 2.7094807 2.7094807 Loop time of 497.841 on 1 procs for 1000 steps with 4000 atoms Performance: 0.174 ns/day, 138.289 hours/ns, 2.009 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 496.86 | 496.86 | 496.86 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14774 | 0.14774 | 0.14774 | 0.0 | 0.03 Output | 0.00018998 | 0.00018998 | 0.00018998 | 0.0 | 0.00 Modify | 0.73743 | 0.73743 | 0.73743 | 0.0 | 0.15 Other | | 0.09832 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530072 ave 530072 max 530072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530072 Ave neighs/atom = 132.518 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.836070978145, Press = 0.496134906112517 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13830.246 -13830.246 -13993.335 -13993.335 315.50736 315.50736 47919.282 47919.282 2.7094807 2.7094807 83000 -13833.585 -13833.585 -13993.713 -13993.713 309.77797 309.77797 47905.924 47905.924 296.05436 296.05436 Loop time of 497.385 on 1 procs for 1000 steps with 4000 atoms Performance: 0.174 ns/day, 138.162 hours/ns, 2.011 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 496.4 | 496.4 | 496.4 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14914 | 0.14914 | 0.14914 | 0.0 | 0.03 Output | 0.00018997 | 0.00018997 | 0.00018997 | 0.0 | 0.00 Modify | 0.73414 | 0.73414 | 0.73414 | 0.0 | 0.15 Other | | 0.09809 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530084 ave 530084 max 530084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530084 Ave neighs/atom = 132.521 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.834735750705, Press = 0.390099687550612 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13833.585 -13833.585 -13993.713 -13993.713 309.77797 309.77797 47905.924 47905.924 296.05436 296.05436 84000 -13829.176 -13829.176 -13992.974 -13992.974 316.87845 316.87845 47898.206 47898.206 581.27423 581.27423 Loop time of 493.223 on 1 procs for 1000 steps with 4000 atoms Performance: 0.175 ns/day, 137.006 hours/ns, 2.027 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 492.25 | 492.25 | 492.25 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14752 | 0.14752 | 0.14752 | 0.0 | 0.03 Output | 0.00019023 | 0.00019023 | 0.00019023 | 0.0 | 0.00 Modify | 0.72628 | 0.72628 | 0.72628 | 0.0 | 0.15 Other | | 0.09789 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530442 ave 530442 max 530442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530442 Ave neighs/atom = 132.6105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.839789500599, Press = 0.474796545268938 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13829.176 -13829.176 -13992.974 -13992.974 316.87845 316.87845 47898.206 47898.206 581.27423 581.27423 85000 -13833.963 -13833.963 -13993.983 -13993.983 309.57063 309.57063 47873.663 47873.663 1053.749 1053.749 Loop time of 491.951 on 1 procs for 1000 steps with 4000 atoms Performance: 0.176 ns/day, 136.653 hours/ns, 2.033 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 490.98 | 490.98 | 490.98 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14794 | 0.14794 | 0.14794 | 0.0 | 0.03 Output | 0.00023125 | 0.00023125 | 0.00023125 | 0.0 | 0.00 Modify | 0.72887 | 0.72887 | 0.72887 | 0.0 | 0.15 Other | | 0.09783 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530126 ave 530126 max 530126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530126 Ave neighs/atom = 132.5315 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.869692281338, Press = 0.485618495756858 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13833.963 -13833.963 -13993.983 -13993.983 309.57063 309.57063 47873.663 47873.663 1053.749 1053.749 86000 -13828.038 -13828.038 -13994.35 -13994.35 321.74133 321.74133 47883.98 47883.98 850.78416 850.78416 Loop time of 492.705 on 1 procs for 1000 steps with 4000 atoms Performance: 0.175 ns/day, 136.863 hours/ns, 2.030 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 491.74 | 491.74 | 491.74 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14739 | 0.14739 | 0.14739 | 0.0 | 0.03 Output | 0.00019126 | 0.00019126 | 0.00019126 | 0.0 | 0.00 Modify | 0.72458 | 0.72458 | 0.72458 | 0.0 | 0.15 Other | | 0.0971 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530278 ave 530278 max 530278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530278 Ave neighs/atom = 132.5695 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.878835573172, Press = 0.391685807660554 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13828.038 -13828.038 -13994.35 -13994.35 321.74133 321.74133 47883.98 47883.98 850.78416 850.78416 87000 -13834.707 -13834.707 -13994.396 -13994.396 308.92915 308.92915 47854.053 47854.053 1461.5045 1461.5045 Loop time of 495.883 on 1 procs for 1000 steps with 4000 atoms Performance: 0.174 ns/day, 137.745 hours/ns, 2.017 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 494.91 | 494.91 | 494.91 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14735 | 0.14735 | 0.14735 | 0.0 | 0.03 Output | 0.00018678 | 0.00018678 | 0.00018678 | 0.0 | 0.00 Modify | 0.72958 | 0.72958 | 0.72958 | 0.0 | 0.15 Other | | 0.09741 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530114 ave 530114 max 530114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530114 Ave neighs/atom = 132.5285 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.874160616606, Press = 0.441017589144172 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13834.707 -13834.707 -13994.396 -13994.396 308.92915 308.92915 47854.053 47854.053 1461.5045 1461.5045 88000 -13834.685 -13834.685 -13999.731 -13999.731 319.29164 319.29164 47850.315 47850.315 1176.8531 1176.8531 Loop time of 496.32 on 1 procs for 1000 steps with 4000 atoms Performance: 0.174 ns/day, 137.867 hours/ns, 2.015 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 495.34 | 495.34 | 495.34 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14922 | 0.14922 | 0.14922 | 0.0 | 0.03 Output | 0.00022756 | 0.00022756 | 0.00022756 | 0.0 | 0.00 Modify | 0.73303 | 0.73303 | 0.73303 | 0.0 | 0.15 Other | | 0.09802 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530196 ave 530196 max 530196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530196 Ave neighs/atom = 132.549 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.875991184746, Press = 0.511686673719468 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13834.685 -13834.685 -13999.731 -13999.731 319.29164 319.29164 47850.315 47850.315 1176.8531 1176.8531 89000 -13828.191 -13828.191 -13990.825 -13990.825 314.62695 314.62695 47864.73 47864.73 1582.3708 1582.3708 Loop time of 496.796 on 1 procs for 1000 steps with 4000 atoms Performance: 0.174 ns/day, 137.999 hours/ns, 2.013 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 495.82 | 495.82 | 495.82 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14882 | 0.14882 | 0.14882 | 0.0 | 0.03 Output | 0.00018889 | 0.00018889 | 0.00018889 | 0.0 | 0.00 Modify | 0.73149 | 0.73149 | 0.73149 | 0.0 | 0.15 Other | | 0.0983 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530508 ave 530508 max 530508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530508 Ave neighs/atom = 132.627 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.90015279729, Press = 0.592548097154381 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13828.191 -13828.191 -13990.825 -13990.825 314.62695 314.62695 47864.73 47864.73 1582.3708 1582.3708 90000 -13835.003 -13835.003 -13998.561 -13998.561 316.41354 316.41354 47817.942 47817.942 2046.6449 2046.6449 Loop time of 491.616 on 1 procs for 1000 steps with 4000 atoms Performance: 0.176 ns/day, 136.560 hours/ns, 2.034 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 490.65 | 490.65 | 490.65 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14752 | 0.14752 | 0.14752 | 0.0 | 0.03 Output | 0.00048484 | 0.00048484 | 0.00048484 | 0.0 | 0.00 Modify | 0.71886 | 0.71886 | 0.71886 | 0.0 | 0.15 Other | | 0.09772 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530006 ave 530006 max 530006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530006 Ave neighs/atom = 132.5015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.918851208639, Press = 0.867639064961869 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13835.003 -13835.003 -13998.561 -13998.561 316.41354 316.41354 47817.942 47817.942 2046.6449 2046.6449 91000 -13828.686 -13828.686 -13993.348 -13993.348 318.5484 318.5484 47862.22 47862.22 1524.2711 1524.2711 Loop time of 491.862 on 1 procs for 1000 steps with 4000 atoms Performance: 0.176 ns/day, 136.628 hours/ns, 2.033 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 490.9 | 490.9 | 490.9 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14706 | 0.14706 | 0.14706 | 0.0 | 0.03 Output | 0.00023569 | 0.00023569 | 0.00023569 | 0.0 | 0.00 Modify | 0.71713 | 0.71713 | 0.71713 | 0.0 | 0.15 Other | | 0.09643 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530722 ave 530722 max 530722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530722 Ave neighs/atom = 132.6805 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.907941372997, Press = 0.843489774061045 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13828.686 -13828.686 -13993.348 -13993.348 318.5484 318.5484 47862.22 47862.22 1524.2711 1524.2711 92000 -13837.626 -13837.626 -13995.675 -13995.675 305.75631 305.75631 47886.974 47886.974 500.91358 500.91358 Loop time of 495.767 on 1 procs for 1000 steps with 4000 atoms Performance: 0.174 ns/day, 137.713 hours/ns, 2.017 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 494.79 | 494.79 | 494.79 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1486 | 0.1486 | 0.1486 | 0.0 | 0.03 Output | 0.00023797 | 0.00023797 | 0.00023797 | 0.0 | 0.00 Modify | 0.72612 | 0.72612 | 0.72612 | 0.0 | 0.15 Other | | 0.09762 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530356 ave 530356 max 530356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530356 Ave neighs/atom = 132.589 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.902432521698, Press = 0.550751608468746 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -13837.626 -13837.626 -13995.675 -13995.675 305.75631 305.75631 47886.974 47886.974 500.91358 500.91358 93000 -13830.388 -13830.388 -13993.151 -13993.151 314.87472 314.87472 47908.474 47908.474 304.67109 304.67109 Loop time of 499.046 on 1 procs for 1000 steps with 4000 atoms Performance: 0.173 ns/day, 138.624 hours/ns, 2.004 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 498.07 | 498.07 | 498.07 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14743 | 0.14743 | 0.14743 | 0.0 | 0.03 Output | 0.00019027 | 0.00019027 | 0.00019027 | 0.0 | 0.00 Modify | 0.73059 | 0.73059 | 0.73059 | 0.0 | 0.15 Other | | 0.09795 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530214 ave 530214 max 530214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530214 Ave neighs/atom = 132.5535 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.88709309279, Press = 0.498598554997719 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -13830.388 -13830.388 -13993.151 -13993.151 314.87472 314.87472 47908.474 47908.474 304.67109 304.67109 94000 -13837.448 -13837.448 -13996.047 -13996.047 306.8208 306.8208 47870.879 47870.879 844.75116 844.75116 Loop time of 499.44 on 1 procs for 1000 steps with 4000 atoms Performance: 0.173 ns/day, 138.733 hours/ns, 2.002 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 498.45 | 498.45 | 498.45 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14919 | 0.14919 | 0.14919 | 0.0 | 0.03 Output | 0.00019025 | 0.00019025 | 0.00019025 | 0.0 | 0.00 Modify | 0.73925 | 0.73925 | 0.73925 | 0.0 | 0.15 Other | | 0.0987 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530144 ave 530144 max 530144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530144 Ave neighs/atom = 132.536 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.873509789917, Press = 0.471366753960898 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -13837.448 -13837.448 -13996.047 -13996.047 306.8208 306.8208 47870.879 47870.879 844.75116 844.75116 95000 -13832.367 -13832.367 -13993.906 -13993.906 312.50809 312.50809 47837.396 47837.396 2034.213 2034.213 Loop time of 495.137 on 1 procs for 1000 steps with 4000 atoms Performance: 0.174 ns/day, 137.538 hours/ns, 2.020 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 494.15 | 494.15 | 494.15 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14939 | 0.14939 | 0.14939 | 0.0 | 0.03 Output | 0.00018784 | 0.00018784 | 0.00018784 | 0.0 | 0.00 Modify | 0.73646 | 0.73646 | 0.73646 | 0.0 | 0.15 Other | | 0.09935 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530292 ave 530292 max 530292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530292 Ave neighs/atom = 132.573 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.880721811225, Press = 1.13857966679085 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -13832.367 -13832.367 -13993.906 -13993.906 312.50809 312.50809 47837.396 47837.396 2034.213 2034.213 96000 -13831.3 -13831.3 -13993.046 -13993.046 312.90853 312.90853 47868.541 47868.541 1292.5525 1292.5525 Loop time of 513.771 on 1 procs for 1000 steps with 4000 atoms Performance: 0.168 ns/day, 142.714 hours/ns, 1.946 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 512.75 | 512.75 | 512.75 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15305 | 0.15305 | 0.15305 | 0.0 | 0.03 Output | 0.00028298 | 0.00028298 | 0.00028298 | 0.0 | 0.00 Modify | 0.76532 | 0.76532 | 0.76532 | 0.0 | 0.15 Other | | 0.1002 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530734 ave 530734 max 530734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530734 Ave neighs/atom = 132.6835 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.891569146564, Press = 0.998228268943582 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -13831.3 -13831.3 -13993.046 -13993.046 312.90853 312.90853 47868.541 47868.541 1292.5525 1292.5525 97000 -13834.07 -13834.07 -13995.905 -13995.905 313.08126 313.08126 47871.568 47871.568 913.1253 913.1253 Loop time of 506.239 on 1 procs for 1000 steps with 4000 atoms Performance: 0.171 ns/day, 140.622 hours/ns, 1.975 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 505.25 | 505.25 | 505.25 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1519 | 0.1519 | 0.1519 | 0.0 | 0.03 Output | 0.00023345 | 0.00023345 | 0.00023345 | 0.0 | 0.00 Modify | 0.74073 | 0.74073 | 0.74073 | 0.0 | 0.15 Other | | 0.09824 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530348 ave 530348 max 530348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530348 Ave neighs/atom = 132.587 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.913037175115, Press = 0.797750809128989 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -13834.07 -13834.07 -13995.905 -13995.905 313.08126 313.08126 47871.568 47871.568 913.1253 913.1253 98000 -13829.718 -13829.718 -13991.344 -13991.344 312.67655 312.67655 47893.422 47893.422 791.37973 791.37973 Loop time of 503.407 on 1 procs for 1000 steps with 4000 atoms Performance: 0.172 ns/day, 139.835 hours/ns, 1.986 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 502.41 | 502.41 | 502.41 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15133 | 0.15133 | 0.15133 | 0.0 | 0.03 Output | 0.00018942 | 0.00018942 | 0.00018942 | 0.0 | 0.00 Modify | 0.74364 | 0.74364 | 0.74364 | 0.0 | 0.15 Other | | 0.09896 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530046 ave 530046 max 530046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530046 Ave neighs/atom = 132.5115 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.930275333251, Press = 0.735618383272849 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -13829.718 -13829.718 -13991.344 -13991.344 312.67655 312.67655 47893.422 47893.422 791.37973 791.37973 99000 -13833.542 -13833.542 -13995.416 -13995.416 313.15628 313.15628 47907.242 47907.242 96.298352 96.298352 Loop time of 507.042 on 1 procs for 1000 steps with 4000 atoms Performance: 0.170 ns/day, 140.845 hours/ns, 1.972 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 506.05 | 506.05 | 506.05 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15085 | 0.15085 | 0.15085 | 0.0 | 0.03 Output | 0.00023944 | 0.00023944 | 0.00023944 | 0.0 | 0.00 Modify | 0.74509 | 0.74509 | 0.74509 | 0.0 | 0.15 Other | | 0.09888 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529938 ave 529938 max 529938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529938 Ave neighs/atom = 132.4845 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.938976555866, Press = 0.591754940589881 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -13833.542 -13833.542 -13995.416 -13995.416 313.15628 313.15628 47907.242 47907.242 96.298352 96.298352 100000 -13828.762 -13828.762 -13992.983 -13992.983 317.69759 317.69759 47926.842 47926.842 -90.850433 -90.850433 Loop time of 509.388 on 1 procs for 1000 steps with 4000 atoms Performance: 0.170 ns/day, 141.497 hours/ns, 1.963 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 508.38 | 508.38 | 508.38 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15299 | 0.15299 | 0.15299 | 0.0 | 0.03 Output | 0.00019175 | 0.00019175 | 0.00019175 | 0.0 | 0.00 Modify | 0.75595 | 0.75595 | 0.75595 | 0.0 | 0.15 Other | | 0.1002 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530386 ave 530386 max 530386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530386 Ave neighs/atom = 132.5965 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.92785205058, Press = 0.53536196281888 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -13828.762 -13828.762 -13992.983 -13992.983 317.69759 317.69759 47926.842 47926.842 -90.850433 -90.850433 101000 -13832.668 -13832.668 -13996.13 -13996.13 316.22906 316.22906 47919.061 47919.061 -159.24799 -159.24799 Loop time of 512.295 on 1 procs for 1000 steps with 4000 atoms Performance: 0.169 ns/day, 142.304 hours/ns, 1.952 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 511.27 | 511.27 | 511.27 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15215 | 0.15215 | 0.15215 | 0.0 | 0.03 Output | 0.00019047 | 0.00019047 | 0.00019047 | 0.0 | 0.00 Modify | 0.76825 | 0.76825 | 0.76825 | 0.0 | 0.15 Other | | 0.1 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530008 ave 530008 max 530008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530008 Ave neighs/atom = 132.502 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.931737135177, Press = 0.614244332654723 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -13832.668 -13832.668 -13996.13 -13996.13 316.22906 316.22906 47919.061 47919.061 -159.24799 -159.24799 102000 -13832.589 -13832.589 -13994.101 -13994.101 312.45594 312.45594 47942.174 47942.174 -643.51914 -643.51914 Loop time of 503.967 on 1 procs for 1000 steps with 4000 atoms Performance: 0.171 ns/day, 139.991 hours/ns, 1.984 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 502.97 | 502.97 | 502.97 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15112 | 0.15112 | 0.15112 | 0.0 | 0.03 Output | 0.00022918 | 0.00022918 | 0.00022918 | 0.0 | 0.00 Modify | 0.74837 | 0.74837 | 0.74837 | 0.0 | 0.15 Other | | 0.09916 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530486 ave 530486 max 530486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530486 Ave neighs/atom = 132.6215 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.953429339955, Press = 0.634696949923309 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -13832.589 -13832.589 -13994.101 -13994.101 312.45594 312.45594 47942.174 47942.174 -643.51914 -643.51914 103000 -13830.107 -13830.107 -13995.573 -13995.573 320.10644 320.10644 47969.977 47969.977 -1398.8083 -1398.8083 Loop time of 507.216 on 1 procs for 1000 steps with 4000 atoms Performance: 0.170 ns/day, 140.893 hours/ns, 1.972 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 506.21 | 506.21 | 506.21 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15111 | 0.15111 | 0.15111 | 0.0 | 0.03 Output | 0.00019001 | 0.00019001 | 0.00019001 | 0.0 | 0.00 Modify | 0.75494 | 0.75494 | 0.75494 | 0.0 | 0.15 Other | | 0.09978 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529942 ave 529942 max 529942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529942 Ave neighs/atom = 132.4855 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.955698728906, Press = 0.657156739898706 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -13830.107 -13830.107 -13995.573 -13995.573 320.10644 320.10644 47969.977 47969.977 -1398.8083 -1398.8083 104000 -13838.195 -13838.195 -13997.167 -13997.167 307.54126 307.54126 47949.002 47949.002 -1132.0874 -1132.0874 Loop time of 499.986 on 1 procs for 1000 steps with 4000 atoms Performance: 0.173 ns/day, 138.885 hours/ns, 2.000 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 499 | 499 | 499 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1503 | 0.1503 | 0.1503 | 0.0 | 0.03 Output | 0.00019409 | 0.00019409 | 0.00019409 | 0.0 | 0.00 Modify | 0.73511 | 0.73511 | 0.73511 | 0.0 | 0.15 Other | | 0.09811 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529844 ave 529844 max 529844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529844 Ave neighs/atom = 132.461 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.936572712913, Press = 0.721587875241135 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -13838.195 -13838.195 -13997.167 -13997.167 307.54126 307.54126 47949.002 47949.002 -1132.0874 -1132.0874 105000 -13831.093 -13831.093 -13994.355 -13994.355 315.84135 315.84135 47988.59 47988.59 -1835.4098 -1835.4098 Loop time of 514.774 on 1 procs for 1000 steps with 4000 atoms Performance: 0.168 ns/day, 142.993 hours/ns, 1.943 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 513.76 | 513.76 | 513.76 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15191 | 0.15191 | 0.15191 | 0.0 | 0.03 Output | 0.000191 | 0.000191 | 0.000191 | 0.0 | 0.00 Modify | 0.76291 | 0.76291 | 0.76291 | 0.0 | 0.15 Other | | 0.1003 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530362 ave 530362 max 530362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530362 Ave neighs/atom = 132.5905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.922505520724, Press = 0.727805134072731 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -13831.093 -13831.093 -13994.355 -13994.355 315.84135 315.84135 47988.59 47988.59 -1835.4098 -1835.4098 106000 -13833.572 -13833.572 -13993.916 -13993.916 310.19658 310.19658 47943.451 47943.451 -678.40136 -678.40136 Loop time of 496.325 on 1 procs for 1000 steps with 4000 atoms Performance: 0.174 ns/day, 137.868 hours/ns, 2.015 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 495.35 | 495.35 | 495.35 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14917 | 0.14917 | 0.14917 | 0.0 | 0.03 Output | 0.00019254 | 0.00019254 | 0.00019254 | 0.0 | 0.00 Modify | 0.72766 | 0.72766 | 0.72766 | 0.0 | 0.15 Other | | 0.09741 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529884 ave 529884 max 529884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529884 Ave neighs/atom = 132.471 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.920051654031, Press = 0.54614493889757 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -13833.572 -13833.572 -13993.916 -13993.916 310.19658 310.19658 47943.451 47943.451 -678.40136 -678.40136 107000 -13832.621 -13832.621 -13995.132 -13995.132 314.38826 314.38826 47945.436 47945.436 -790.34938 -790.34938 Loop time of 504.962 on 1 procs for 1000 steps with 4000 atoms Performance: 0.171 ns/day, 140.267 hours/ns, 1.980 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 503.97 | 503.97 | 503.97 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15076 | 0.15076 | 0.15076 | 0.0 | 0.03 Output | 0.00018879 | 0.00018879 | 0.00018879 | 0.0 | 0.00 Modify | 0.74036 | 0.74036 | 0.74036 | 0.0 | 0.15 Other | | 0.09848 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530068 ave 530068 max 530068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530068 Ave neighs/atom = 132.517 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.91188277477, Press = 0.49834962786312 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -13832.621 -13832.621 -13995.132 -13995.132 314.38826 314.38826 47945.436 47945.436 -790.34938 -790.34938 108000 -13828.34 -13828.34 -13990.268 -13990.268 313.26006 313.26006 47957.188 47957.188 -658.50421 -658.50421 Loop time of 512.037 on 1 procs for 1000 steps with 4000 atoms Performance: 0.169 ns/day, 142.233 hours/ns, 1.953 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 511.03 | 511.03 | 511.03 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15353 | 0.15353 | 0.15353 | 0.0 | 0.03 Output | 0.00019053 | 0.00019053 | 0.00019053 | 0.0 | 0.00 Modify | 0.75559 | 0.75559 | 0.75559 | 0.0 | 0.15 Other | | 0.09954 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530294 ave 530294 max 530294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530294 Ave neighs/atom = 132.5735 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.906830322073, Press = 0.410124321377637 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -13828.34 -13828.34 -13990.268 -13990.268 313.26006 313.26006 47957.188 47957.188 -658.50421 -658.50421 109000 -13833.898 -13833.898 -13994.349 -13994.349 310.40474 310.40474 47976.169 47976.169 -1541.8158 -1541.8158 Loop time of 506.482 on 1 procs for 1000 steps with 4000 atoms Performance: 0.171 ns/day, 140.690 hours/ns, 1.974 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 505.49 | 505.49 | 505.49 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15065 | 0.15065 | 0.15065 | 0.0 | 0.03 Output | 0.00018977 | 0.00018977 | 0.00018977 | 0.0 | 0.00 Modify | 0.744 | 0.744 | 0.744 | 0.0 | 0.15 Other | | 0.09881 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529502 ave 529502 max 529502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529502 Ave neighs/atom = 132.3755 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.905828204568, Press = 0.395374031934934 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -13833.898 -13833.898 -13994.349 -13994.349 310.40474 310.40474 47976.169 47976.169 -1541.8158 -1541.8158 110000 -13827.008 -13827.008 -13990.641 -13990.641 316.5602 316.5602 48040.625 48040.625 -2780.7139 -2780.7139 Loop time of 507.901 on 1 procs for 1000 steps with 4000 atoms Performance: 0.170 ns/day, 141.084 hours/ns, 1.969 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 506.9 | 506.9 | 506.9 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15112 | 0.15112 | 0.15112 | 0.0 | 0.03 Output | 0.00019402 | 0.00019402 | 0.00019402 | 0.0 | 0.00 Modify | 0.75245 | 0.75245 | 0.75245 | 0.0 | 0.15 Other | | 0.09902 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529896 ave 529896 max 529896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529896 Ave neighs/atom = 132.474 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.91873392911, Press = 0.468722005077317 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -13827.008 -13827.008 -13990.641 -13990.641 316.5602 316.5602 48040.625 48040.625 -2780.7139 -2780.7139 111000 -13833.411 -13833.411 -13992.343 -13992.343 307.46323 307.46323 47985.965 47985.965 -1664.9724 -1664.9724 Loop time of 509.264 on 1 procs for 1000 steps with 4000 atoms Performance: 0.170 ns/day, 141.462 hours/ns, 1.964 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 508.26 | 508.26 | 508.26 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15123 | 0.15123 | 0.15123 | 0.0 | 0.03 Output | 0.00019267 | 0.00019267 | 0.00019267 | 0.0 | 0.00 Modify | 0.75373 | 0.75373 | 0.75373 | 0.0 | 0.15 Other | | 0.09956 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 528800 ave 528800 max 528800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528800 Ave neighs/atom = 132.2 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.930796940513, Press = 0.358570856900067 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -13833.411 -13833.411 -13992.343 -13992.343 307.46323 307.46323 47985.965 47985.965 -1664.9724 -1664.9724 112000 -13831.073 -13831.073 -13994.21 -13994.21 315.5995 315.5995 47979.963 47979.963 -1607.8651 -1607.8651 Loop time of 502.962 on 1 procs for 1000 steps with 4000 atoms Performance: 0.172 ns/day, 139.712 hours/ns, 1.988 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 501.97 | 501.97 | 501.97 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15099 | 0.15099 | 0.15099 | 0.0 | 0.03 Output | 0.00030722 | 0.00030722 | 0.00030722 | 0.0 | 0.00 Modify | 0.7418 | 0.7418 | 0.7418 | 0.0 | 0.15 Other | | 0.09833 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529532 ave 529532 max 529532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529532 Ave neighs/atom = 132.383 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.945746427112, Press = 0.274929289686981 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -13831.073 -13831.073 -13994.21 -13994.21 315.5995 315.5995 47979.963 47979.963 -1607.8651 -1607.8651 113000 -13828.021 -13828.021 -13991.256 -13991.256 315.79042 315.79042 47983.397 47983.397 -1421.7125 -1421.7125 Loop time of 499.265 on 1 procs for 1000 steps with 4000 atoms Performance: 0.173 ns/day, 138.685 hours/ns, 2.003 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 498.28 | 498.28 | 498.28 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1487 | 0.1487 | 0.1487 | 0.0 | 0.03 Output | 0.00018953 | 0.00018953 | 0.00018953 | 0.0 | 0.00 Modify | 0.73513 | 0.73513 | 0.73513 | 0.0 | 0.15 Other | | 0.09811 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529660 ave 529660 max 529660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529660 Ave neighs/atom = 132.415 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.950588778252, Press = 0.314180828625965 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -13828.021 -13828.021 -13991.256 -13991.256 315.79042 315.79042 47983.397 47983.397 -1421.7125 -1421.7125 114000 -13834.326 -13834.326 -13994.553 -13994.553 309.97115 309.97115 47976.864 47976.864 -1577.2913 -1577.2913 Loop time of 506.831 on 1 procs for 1000 steps with 4000 atoms Performance: 0.170 ns/day, 140.786 hours/ns, 1.973 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 505.83 | 505.83 | 505.83 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14991 | 0.14991 | 0.14991 | 0.0 | 0.03 Output | 0.00019367 | 0.00019367 | 0.00019367 | 0.0 | 0.00 Modify | 0.75242 | 0.75242 | 0.75242 | 0.0 | 0.15 Other | | 0.09943 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529402 ave 529402 max 529402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529402 Ave neighs/atom = 132.3505 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.969017692989, Press = 0.356183005005747 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -13834.326 -13834.326 -13994.553 -13994.553 309.97115 309.97115 47976.864 47976.864 -1577.2913 -1577.2913 115000 -13831.577 -13831.577 -13993.713 -13993.713 313.66376 313.66376 47946.708 47946.708 -678.03802 -678.03802 Loop time of 515.973 on 1 procs for 1000 steps with 4000 atoms Performance: 0.167 ns/day, 143.326 hours/ns, 1.938 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 514.96 | 514.96 | 514.96 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15273 | 0.15273 | 0.15273 | 0.0 | 0.03 Output | 0.00018981 | 0.00018981 | 0.00018981 | 0.0 | 0.00 Modify | 0.76329 | 0.76329 | 0.76329 | 0.0 | 0.15 Other | | 0.1001 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529910 ave 529910 max 529910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529910 Ave neighs/atom = 132.4775 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.97467349445, Press = 0.266921341637579 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -13831.577 -13831.577 -13993.713 -13993.713 313.66376 313.66376 47946.708 47946.708 -678.03802 -678.03802 116000 -13830.798 -13830.798 -13991.965 -13991.965 311.78907 311.78907 47925.347 47925.347 -21.026846 -21.026846 Loop time of 511.385 on 1 procs for 1000 steps with 4000 atoms Performance: 0.169 ns/day, 142.051 hours/ns, 1.955 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 510.38 | 510.38 | 510.38 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15299 | 0.15299 | 0.15299 | 0.0 | 0.03 Output | 0.0002381 | 0.0002381 | 0.0002381 | 0.0 | 0.00 Modify | 0.75335 | 0.75335 | 0.75335 | 0.0 | 0.15 Other | | 0.1002 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530000 ave 530000 max 530000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530000 Ave neighs/atom = 132.5 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.982050905294, Press = 0.264237704597145 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -13830.798 -13830.798 -13991.965 -13991.965 311.78907 311.78907 47925.347 47925.347 -21.026846 -21.026846 117000 -13834.125 -13834.125 -13994.863 -13994.863 310.96005 310.96005 47913.479 47913.479 -20.7542 -20.7542 Loop time of 506.733 on 1 procs for 1000 steps with 4000 atoms Performance: 0.171 ns/day, 140.759 hours/ns, 1.973 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 505.73 | 505.73 | 505.73 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15249 | 0.15249 | 0.15249 | 0.0 | 0.03 Output | 0.00018976 | 0.00018976 | 0.00018976 | 0.0 | 0.00 Modify | 0.74999 | 0.74999 | 0.74999 | 0.0 | 0.15 Other | | 0.09978 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529898 ave 529898 max 529898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529898 Ave neighs/atom = 132.4745 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 47915.6749365986 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0