# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.464352798461917*${_u_distance} variable latticeconst_converted equal 5.464352798461917*1 lattice diamond ${latticeconst_converted} lattice diamond 5.46435279846192 Lattice spacing in x,y,z = 5.46435 5.46435 5.46435 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (54.6435 54.6435 54.6435) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.000769138 secs variable mass_converted equal 28.0855*${_u_mass} variable mass_converted equal 28.0855*1 # specify which KIM Model to use pair_style kim SNAP_ZuoChenLi_2019quadratic_Si__MO_721469752060_000 pair_coeff * * Si mass 1 ${mass_converted} mass 1 28.0855 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 163160.93809183 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 163160.93809183/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 163160.93809183/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 163160.93809183/(1*1*${_u_distance}) variable V0_metal equal 163160.93809183/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 163160.93809183*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 163160.93809183 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.44 | 5.44 | 5.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -43055.196 -43055.196 -43399.657 -43399.657 333.15 333.15 163160.94 163160.94 2254.9631 2254.9631 1000 -42677.777 -42677.777 -43049.002 -43049.002 359.03482 359.03482 164002.81 164002.81 -29.413711 -29.413711 Loop time of 6888.71 on 1 procs for 1000 steps with 8000 atoms Performance: 0.013 ns/day, 1913.531 hours/ns, 0.145 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6888 | 6888 | 6888 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067775 | 0.067775 | 0.067775 | 0.0 | 0.00 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.58229 | 0.58229 | 0.58229 | 0.0 | 0.01 Other | | 0.03133 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 70 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.445 | 5.445 | 5.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -42677.777 -42677.777 -43049.002 -43049.002 359.03482 359.03482 164002.81 164002.81 -29.413711 -29.413711 2000 -42715.895 -42715.895 -43045.03 -43045.03 318.32702 318.32702 163900.38 163900.38 -53.987802 -53.987802 Loop time of 6884.93 on 1 procs for 1000 steps with 8000 atoms Performance: 0.013 ns/day, 1912.480 hours/ns, 0.145 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6884.3 | 6884.3 | 6884.3 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10017 | 0.10017 | 0.10017 | 0.0 | 0.00 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 0.45299 | 0.45299 | 0.45299 | 0.0 | 0.01 Other | | 0.0315 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7211 ave 7211 max 7211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525642 ave 525642 max 525642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525642 Ave neighs/atom = 65.7053 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -42715.895 -42715.895 -43045.03 -43045.03 318.32702 318.32702 163900.38 163900.38 -53.987802 -53.987802 3000 -42696.47 -42696.47 -43046.754 -43046.754 338.78184 338.78184 163883.54 163883.54 63.985319 63.985319 Loop time of 7011.03 on 1 procs for 1000 steps with 8000 atoms Performance: 0.012 ns/day, 1947.509 hours/ns, 0.143 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7010.3 | 7010.3 | 7010.3 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13101 | 0.13101 | 0.13101 | 0.0 | 0.00 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.55742 | 0.55742 | 0.55742 | 0.0 | 0.01 Other | | 0.03194 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7239 ave 7239 max 7239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 523862 ave 523862 max 523862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 523862 Ave neighs/atom = 65.4827 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -42696.47 -42696.47 -43046.754 -43046.754 338.78184 338.78184 163883.54 163883.54 63.985319 63.985319 4000 -42708.616 -42708.616 -43040.623 -43040.623 321.10458 321.10458 163984.6 163984.6 -346.99825 -346.99825 Loop time of 7079.2 on 1 procs for 1000 steps with 8000 atoms Performance: 0.012 ns/day, 1966.446 hours/ns, 0.141 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7078.7 | 7078.7 | 7078.7 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052937 | 0.052937 | 0.052937 | 0.0 | 0.00 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.41752 | 0.41752 | 0.41752 | 0.0 | 0.01 Other | | 0.03257 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7163 ave 7163 max 7163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524364 ave 524364 max 524364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524364 Ave neighs/atom = 65.5455 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -42708.616 -42708.616 -43040.623 -43040.623 321.10458 321.10458 163984.6 163984.6 -346.99825 -346.99825 5000 -42704.352 -42704.352 -43048.744 -43048.744 333.08327 333.08327 163880.2 163880.2 148.40597 148.40597 Loop time of 6903.09 on 1 procs for 1000 steps with 8000 atoms Performance: 0.013 ns/day, 1917.526 hours/ns, 0.145 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6902.4 | 6902.4 | 6902.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090051 | 0.090051 | 0.090051 | 0.0 | 0.00 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.54084 | 0.54084 | 0.54084 | 0.0 | 0.01 Other | | 0.07139 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7283 ave 7283 max 7283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 523538 ave 523538 max 523538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 523538 Ave neighs/atom = 65.4423 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.68587457078, Press = -426.829446160338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -42704.352 -42704.352 -43048.744 -43048.744 333.08327 333.08327 163880.2 163880.2 148.40597 148.40597 6000 -42701.357 -42701.357 -43047.026 -43047.026 334.31772 334.31772 163835.76 163835.76 373.04633 373.04633 Loop time of 6875.97 on 1 procs for 1000 steps with 8000 atoms Performance: 0.013 ns/day, 1909.991 hours/ns, 0.145 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6875.3 | 6875.3 | 6875.3 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08056 | 0.08056 | 0.08056 | 0.0 | 0.00 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.56919 | 0.56919 | 0.56919 | 0.0 | 0.01 Other | | 0.03153 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525192 ave 525192 max 525192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525192 Ave neighs/atom = 65.649 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.702974916976, Press = 3.76767174850792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -42701.357 -42701.357 -43047.026 -43047.026 334.31772 334.31772 163835.76 163835.76 373.04633 373.04633 7000 -42707.001 -42707.001 -43046.992 -43046.992 328.8266 328.8266 164067.15 164067.15 -865.31113 -865.31113 Loop time of 6914.07 on 1 procs for 1000 steps with 8000 atoms Performance: 0.012 ns/day, 1920.576 hours/ns, 0.145 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6913.3 | 6913.3 | 6913.3 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090358 | 0.090358 | 0.090358 | 0.0 | 0.00 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.55694 | 0.55694 | 0.55694 | 0.0 | 0.01 Other | | 0.09125 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7324 ave 7324 max 7324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525074 ave 525074 max 525074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525074 Ave neighs/atom = 65.6342 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.144308579933, Press = -13.7046692363473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -42707.001 -42707.001 -43046.992 -43046.992 328.8266 328.8266 164067.15 164067.15 -865.31113 -865.31113 8000 -42698.391 -42698.391 -43048.908 -43048.908 339.00745 339.00745 163858.26 163858.26 406.33273 406.33273 Loop time of 6907.24 on 1 procs for 1000 steps with 8000 atoms Performance: 0.013 ns/day, 1918.678 hours/ns, 0.145 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6906.6 | 6906.6 | 6906.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070544 | 0.070544 | 0.070544 | 0.0 | 0.00 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.54839 | 0.54839 | 0.54839 | 0.0 | 0.01 Other | | 0.03186 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7302 ave 7302 max 7302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 523698 ave 523698 max 523698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 523698 Ave neighs/atom = 65.4622 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.056119374092, Press = -7.54326682079066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -42698.391 -42698.391 -43048.908 -43048.908 339.00745 339.00745 163858.26 163858.26 406.33273 406.33273 9000 -42706.764 -42706.764 -43053.72 -43053.72 335.56338 335.56338 163975.38 163975.38 -275.48745 -275.48745 Loop time of 6461.85 on 1 procs for 1000 steps with 8000 atoms Performance: 0.013 ns/day, 1794.959 hours/ns, 0.155 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6461.2 | 6461.2 | 6461.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050598 | 0.050598 | 0.050598 | 0.0 | 0.00 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48135 | 0.48135 | 0.48135 | 0.0 | 0.01 Other | | 0.1117 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7273 ave 7273 max 7273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524786 ave 524786 max 524786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524786 Ave neighs/atom = 65.5982 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.087105370043, Press = -3.52729784984577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -42706.764 -42706.764 -43053.72 -43053.72 335.56338 335.56338 163975.38 163975.38 -275.48745 -275.48745 10000 -42697.901 -42697.901 -43049.849 -43049.849 340.39094 340.39094 163940.7 163940.7 -35.933212 -35.933212 Loop time of 6098.31 on 1 procs for 1000 steps with 8000 atoms Performance: 0.014 ns/day, 1693.975 hours/ns, 0.164 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6097.6 | 6097.6 | 6097.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050306 | 0.050306 | 0.050306 | 0.0 | 0.00 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.55821 | 0.55821 | 0.55821 | 0.0 | 0.01 Other | | 0.07123 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7215 ave 7215 max 7215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524978 ave 524978 max 524978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524978 Ave neighs/atom = 65.6222 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.103263135029, Press = -5.86691758158447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -42697.901 -42697.901 -43049.849 -43049.849 340.39094 340.39094 163940.7 163940.7 -35.933212 -35.933212 11000 -42705.317 -42705.317 -43050.905 -43050.905 334.24034 334.24034 163779.78 163779.78 726.94028 726.94028 Loop time of 5680.79 on 1 procs for 1000 steps with 8000 atoms Performance: 0.015 ns/day, 1577.997 hours/ns, 0.176 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5680.2 | 5680.2 | 5680.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090438 | 0.090438 | 0.090438 | 0.0 | 0.00 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.5029 | 0.5029 | 0.5029 | 0.0 | 0.01 Other | | 0.0315 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7229 ave 7229 max 7229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524772 ave 524772 max 524772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524772 Ave neighs/atom = 65.5965 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.433055937241, Press = -2.0422849669532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -42705.317 -42705.317 -43050.905 -43050.905 334.24034 334.24034 163779.78 163779.78 726.94028 726.94028 12000 -42696.699 -42696.699 -43045.511 -43045.511 337.35826 337.35826 164092.14 164092.14 -860.52011 -860.52011 Loop time of 5638.72 on 1 procs for 1000 steps with 8000 atoms Performance: 0.015 ns/day, 1566.311 hours/ns, 0.177 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5638.2 | 5638.2 | 5638.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080228 | 0.080228 | 0.080228 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.40843 | 0.40843 | 0.40843 | 0.0 | 0.01 Other | | 0.03132 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7250 ave 7250 max 7250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525948 ave 525948 max 525948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525948 Ave neighs/atom = 65.7435 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.426415869713, Press = -0.252466142221389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -42696.699 -42696.699 -43045.511 -43045.511 337.35826 337.35826 164092.14 164092.14 -860.52011 -860.52011 13000 -42702.843 -42702.843 -43048.59 -43048.59 334.39354 334.39354 163917.41 163917.41 67.214103 67.214103 Loop time of 5659.13 on 1 procs for 1000 steps with 8000 atoms Performance: 0.015 ns/day, 1571.981 hours/ns, 0.177 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5658.6 | 5658.6 | 5658.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049877 | 0.049877 | 0.049877 | 0.0 | 0.00 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.44145 | 0.44145 | 0.44145 | 0.0 | 0.01 Other | | 0.03165 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7205 ave 7205 max 7205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 523980 ave 523980 max 523980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 523980 Ave neighs/atom = 65.4975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.387339888255, Press = -5.32909838037625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -42702.843 -42702.843 -43048.59 -43048.59 334.39354 334.39354 163917.41 163917.41 67.214103 67.214103 14000 -42707.881 -42707.881 -43051.808 -43051.808 332.63374 332.63374 163846.05 163846.05 411.96502 411.96502 Loop time of 5655.13 on 1 procs for 1000 steps with 8000 atoms Performance: 0.015 ns/day, 1570.868 hours/ns, 0.177 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5654.5 | 5654.5 | 5654.5 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090019 | 0.090019 | 0.090019 | 0.0 | 0.00 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.45627 | 0.45627 | 0.45627 | 0.0 | 0.01 Other | | 0.07119 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7280 ave 7280 max 7280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524886 ave 524886 max 524886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524886 Ave neighs/atom = 65.6107 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.381642482113, Press = -0.747545291602799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -42707.881 -42707.881 -43051.808 -43051.808 332.63374 332.63374 163846.05 163846.05 411.96502 411.96502 15000 -42686.859 -42686.859 -43038.422 -43038.422 340.01875 340.01875 164028.96 164028.96 -387.57067 -387.57067 Loop time of 5676.89 on 1 procs for 1000 steps with 8000 atoms Performance: 0.015 ns/day, 1576.913 hours/ns, 0.176 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5676.3 | 5676.3 | 5676.3 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050294 | 0.050294 | 0.050294 | 0.0 | 0.00 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.48773 | 0.48773 | 0.48773 | 0.0 | 0.01 Other | | 0.05137 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7302 ave 7302 max 7302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525546 ave 525546 max 525546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525546 Ave neighs/atom = 65.6933 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.506572312071, Press = -2.58931733200033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -42686.859 -42686.859 -43038.422 -43038.422 340.01875 340.01875 164028.96 164028.96 -387.57067 -387.57067 16000 -42704.757 -42704.757 -43053.11 -43053.11 336.91418 336.91418 163843.8 163843.8 426.91665 426.91665 Loop time of 5641.02 on 1 procs for 1000 steps with 8000 atoms Performance: 0.015 ns/day, 1566.949 hours/ns, 0.177 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5640.5 | 5640.5 | 5640.5 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080174 | 0.080174 | 0.080174 | 0.0 | 0.00 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.37896 | 0.37896 | 0.37896 | 0.0 | 0.01 Other | | 0.03128 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7228 ave 7228 max 7228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 523874 ave 523874 max 523874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 523874 Ave neighs/atom = 65.4843 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.567549715852, Press = -1.83372992645811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -42704.757 -42704.757 -43053.11 -43053.11 336.91418 336.91418 163843.8 163843.8 426.91665 426.91665 17000 -42689.319 -42689.319 -43042.483 -43042.483 341.56682 341.56682 163936.59 163936.59 37.24137 37.24137 Loop time of 5646.01 on 1 procs for 1000 steps with 8000 atoms Performance: 0.015 ns/day, 1568.336 hours/ns, 0.177 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5645.5 | 5645.5 | 5645.5 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05034 | 0.05034 | 0.05034 | 0.0 | 0.00 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.4085 | 0.4085 | 0.4085 | 0.0 | 0.01 Other | | 0.07127 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525526 ave 525526 max 525526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525526 Ave neighs/atom = 65.6907 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.606692743399, Press = -0.770796762345588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -42689.319 -42689.319 -43042.483 -43042.483 341.56682 341.56682 163936.59 163936.59 37.24137 37.24137 18000 -42705.747 -42705.747 -43051.428 -43051.428 334.32976 334.32976 163902.36 163902.36 -8.0279255 -8.0279255 Loop time of 5686.4 on 1 procs for 1000 steps with 8000 atoms Performance: 0.015 ns/day, 1579.557 hours/ns, 0.176 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5685.9 | 5685.9 | 5685.9 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050063 | 0.050063 | 0.050063 | 0.0 | 0.00 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.41803 | 0.41803 | 0.41803 | 0.0 | 0.01 Other | | 0.05146 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7244 ave 7244 max 7244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524206 ave 524206 max 524206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524206 Ave neighs/atom = 65.5258 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.680204198674, Press = -1.72186644499075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -42705.747 -42705.747 -43051.428 -43051.428 334.32976 334.32976 163902.36 163902.36 -8.0279255 -8.0279255 19000 -42701.486 -42701.486 -43049.472 -43049.472 336.55873 336.55873 163950.94 163950.94 -295.43647 -295.43647 Loop time of 5728.15 on 1 procs for 1000 steps with 8000 atoms Performance: 0.015 ns/day, 1591.154 hours/ns, 0.175 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5727.7 | 5727.7 | 5727.7 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051319 | 0.051319 | 0.051319 | 0.0 | 0.00 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38314 | 0.38314 | 0.38314 | 0.0 | 0.01 Other | | 0.03207 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7283 ave 7283 max 7283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524816 ave 524816 max 524816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524816 Ave neighs/atom = 65.602 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.727817249599, Press = -1.19564726960488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -42701.486 -42701.486 -43049.472 -43049.472 336.55873 336.55873 163950.94 163950.94 -295.43647 -295.43647 20000 -42710.517 -42710.517 -43050.306 -43050.306 328.63096 328.63096 163926.97 163926.97 -121.66992 -121.66992 Loop time of 6631.82 on 1 procs for 1000 steps with 8000 atoms Performance: 0.013 ns/day, 1842.173 hours/ns, 0.151 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6631.3 | 6631.3 | 6631.3 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069683 | 0.069683 | 0.069683 | 0.0 | 0.00 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.36741 | 0.36741 | 0.36741 | 0.0 | 0.01 Other | | 0.06115 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7200 ave 7200 max 7200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524606 ave 524606 max 524606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524606 Ave neighs/atom = 65.5757 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.652845237204, Press = -1.77299140423681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -42710.517 -42710.517 -43050.306 -43050.306 328.63096 328.63096 163926.97 163926.97 -121.66992 -121.66992 21000 -42699.699 -42699.699 -43042.921 -43042.921 331.95181 331.95181 163797.94 163797.94 592.55796 592.55796 Loop time of 7307.11 on 1 procs for 1000 steps with 8000 atoms Performance: 0.012 ns/day, 2029.752 hours/ns, 0.137 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7306.4 | 7306.4 | 7306.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10418 | 0.10418 | 0.10418 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.61706 | 0.61706 | 0.61706 | 0.0 | 0.01 Other | | 0.03122 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524548 ave 524548 max 524548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524548 Ave neighs/atom = 65.5685 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.569901688205, Press = -1.21772175406329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -42699.699 -42699.699 -43042.921 -43042.921 331.95181 331.95181 163797.94 163797.94 592.55796 592.55796 22000 -42708.201 -42708.201 -43045.45 -43045.45 326.17539 326.17539 164015.65 164015.65 -520.86762 -520.86762 Loop time of 6907.32 on 1 procs for 1000 steps with 8000 atoms Performance: 0.013 ns/day, 1918.699 hours/ns, 0.145 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6906.6 | 6906.6 | 6906.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070174 | 0.070174 | 0.070174 | 0.0 | 0.00 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.59647 | 0.59647 | 0.59647 | 0.0 | 0.01 Other | | 0.03131 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7251 ave 7251 max 7251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524932 ave 524932 max 524932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524932 Ave neighs/atom = 65.6165 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.551407102398, Press = -0.523475156887614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -42708.201 -42708.201 -43045.45 -43045.45 326.17539 326.17539 164015.65 164015.65 -520.86762 -520.86762 23000 -42704.233 -42704.233 -43044.255 -43044.255 328.85629 328.85629 163890.39 163890.39 181.50959 181.50959 Loop time of 6852.48 on 1 procs for 1000 steps with 8000 atoms Performance: 0.013 ns/day, 1903.468 hours/ns, 0.146 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6851.8 | 6851.8 | 6851.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049784 | 0.049784 | 0.049784 | 0.0 | 0.00 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.55924 | 0.55924 | 0.55924 | 0.0 | 0.01 Other | | 0.0311 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7252 ave 7252 max 7252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 523898 ave 523898 max 523898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 523898 Ave neighs/atom = 65.4873 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.546270693802, Press = -1.87931685893194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -42704.233 -42704.233 -43044.255 -43044.255 328.85629 328.85629 163890.39 163890.39 181.50959 181.50959 24000 -42701.714 -42701.714 -43047.236 -43047.236 334.17613 334.17613 163814.43 163814.43 520.67324 520.67324 Loop time of 6826.89 on 1 procs for 1000 steps with 8000 atoms Performance: 0.013 ns/day, 1896.359 hours/ns, 0.146 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6826.1 | 6826.1 | 6826.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07028 | 0.07028 | 0.07028 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.68465 | 0.68465 | 0.68465 | 0.0 | 0.01 Other | | 0.08446 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524588 ave 524588 max 524588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524588 Ave neighs/atom = 65.5735 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.505018129211, Press = -0.10830537282625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -42701.714 -42701.714 -43047.236 -43047.236 334.17613 334.17613 163814.43 163814.43 520.67324 520.67324 25000 -42707.674 -42707.674 -43049.223 -43049.223 330.33378 330.33378 164109.27 164109.27 -1053.5027 -1053.5027 Loop time of 6178.44 on 1 procs for 1000 steps with 8000 atoms Performance: 0.014 ns/day, 1716.232 hours/ns, 0.162 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6178 | 6178 | 6178 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050483 | 0.050483 | 0.050483 | 0.0 | 0.00 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37877 | 0.37877 | 0.37877 | 0.0 | 0.01 Other | | 0.03129 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525672 ave 525672 max 525672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525672 Ave neighs/atom = 65.709 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.469143109301, Press = -1.56594006899904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -42707.674 -42707.674 -43049.223 -43049.223 330.33378 330.33378 164109.27 164109.27 -1053.5027 -1053.5027 26000 -42696.501 -42696.501 -43042.107 -43042.107 334.25709 334.25709 163765.22 163765.22 789.25838 789.25838 Loop time of 5577 on 1 procs for 1000 steps with 8000 atoms Performance: 0.015 ns/day, 1549.168 hours/ns, 0.179 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5576.5 | 5576.5 | 5576.5 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069979 | 0.069979 | 0.069979 | 0.0 | 0.00 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.37746 | 0.37746 | 0.37746 | 0.0 | 0.01 Other | | 0.03109 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7293 ave 7293 max 7293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 523576 ave 523576 max 523576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 523576 Ave neighs/atom = 65.447 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.455961561217, Press = -1.51264005494204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -42696.501 -42696.501 -43042.107 -43042.107 334.25709 334.25709 163765.22 163765.22 789.25838 789.25838 27000 -42704.924 -42704.924 -43052.372 -43052.372 336.03877 336.03877 163932.38 163932.38 -80.395118 -80.395118 Loop time of 4820.22 on 1 procs for 1000 steps with 8000 atoms Performance: 0.018 ns/day, 1338.949 hours/ns, 0.207 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4819.7 | 4819.7 | 4819.7 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069511 | 0.069511 | 0.069511 | 0.0 | 0.00 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.4059 | 0.4059 | 0.4059 | 0.0 | 0.01 Other | | 0.0511 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525144 ave 525144 max 525144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525144 Ave neighs/atom = 65.643 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.493092432337, Press = -0.381124289499221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -42704.924 -42704.924 -43052.372 -43052.372 336.03877 336.03877 163932.38 163932.38 -80.395118 -80.395118 28000 -42701.966 -42701.966 -43044.084 -43044.084 330.88349 330.88349 163929.26 163929.26 -107.73493 -107.73493 Loop time of 4846.83 on 1 procs for 1000 steps with 8000 atoms Performance: 0.018 ns/day, 1346.341 hours/ns, 0.206 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4846.4 | 4846.4 | 4846.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049327 | 0.049327 | 0.049327 | 0.0 | 0.00 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.37538 | 0.37538 | 0.37538 | 0.0 | 0.01 Other | | 0.031 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7225 ave 7225 max 7225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524692 ave 524692 max 524692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524692 Ave neighs/atom = 65.5865 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.449300838894, Press = -1.52049644250497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -42701.966 -42701.966 -43044.084 -43044.084 330.88349 330.88349 163929.26 163929.26 -107.73493 -107.73493 29000 -42704.037 -42704.037 -43050.055 -43050.055 334.65596 334.65596 163847.24 163847.24 325.87882 325.87882 Loop time of 4841.87 on 1 procs for 1000 steps with 8000 atoms Performance: 0.018 ns/day, 1344.964 hours/ns, 0.207 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4841.4 | 4841.4 | 4841.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049889 | 0.049889 | 0.049889 | 0.0 | 0.00 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3586 | 0.3586 | 0.3586 | 0.0 | 0.01 Other | | 0.05146 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7226 ave 7226 max 7226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524356 ave 524356 max 524356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524356 Ave neighs/atom = 65.5445 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.482520285466, Press = -0.4154577242374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -42704.037 -42704.037 -43050.055 -43050.055 334.65596 334.65596 163847.24 163847.24 325.87882 325.87882 30000 -42694.488 -42694.488 -43037.658 -43037.658 331.90188 331.90188 164058.01 164058.01 -712.28827 -712.28827 Loop time of 5013.07 on 1 procs for 1000 steps with 8000 atoms Performance: 0.017 ns/day, 1392.519 hours/ns, 0.199 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5012.6 | 5012.6 | 5012.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051008 | 0.051008 | 0.051008 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.34359 | 0.34359 | 0.34359 | 0.0 | 0.01 Other | | 0.03195 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7247 ave 7247 max 7247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525146 ave 525146 max 525146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525146 Ave neighs/atom = 65.6432 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.50188855804, Press = -0.822759449498308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -42694.488 -42694.488 -43037.658 -43037.658 331.90188 331.90188 164058.01 164058.01 -712.28827 -712.28827 31000 -42706.6 -42706.6 -43049.341 -43049.341 331.48683 331.48683 163773.17 163773.17 644.50476 644.50476 Loop time of 4848.65 on 1 procs for 1000 steps with 8000 atoms Performance: 0.018 ns/day, 1346.847 hours/ns, 0.206 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4848.2 | 4848.2 | 4848.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069057 | 0.069057 | 0.069057 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.37596 | 0.37596 | 0.37596 | 0.0 | 0.01 Other | | 0.03095 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7204 ave 7204 max 7204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 522920 ave 522920 max 522920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 522920 Ave neighs/atom = 65.365 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.533692352282, Press = -1.93445149346066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -42706.6 -42706.6 -43049.341 -43049.341 331.48683 331.48683 163773.17 163773.17 644.50476 644.50476 32000 -42696.085 -42696.085 -43043.28 -43043.28 335.79412 335.79412 163915.77 163915.77 -72.676023 -72.676023 Loop time of 4842.03 on 1 procs for 1000 steps with 8000 atoms Performance: 0.018 ns/day, 1345.009 hours/ns, 0.207 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4841.5 | 4841.5 | 4841.5 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051496 | 0.051496 | 0.051496 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.4106 | 0.4106 | 0.4106 | 0.0 | 0.01 Other | | 0.03133 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525228 ave 525228 max 525228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525228 Ave neighs/atom = 65.6535 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.561193383403, Press = 0.32768111202885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -42696.085 -42696.085 -43043.28 -43043.28 335.79412 335.79412 163915.77 163915.77 -72.676023 -72.676023 33000 -42704.591 -42704.591 -43052.563 -43052.563 336.54496 336.54496 163992.39 163992.39 -424.02926 -424.02926 Loop time of 4896.07 on 1 procs for 1000 steps with 8000 atoms Performance: 0.018 ns/day, 1360.020 hours/ns, 0.204 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4895.6 | 4895.6 | 4895.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050722 | 0.050722 | 0.050722 | 0.0 | 0.00 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.3415 | 0.3415 | 0.3415 | 0.0 | 0.01 Other | | 0.07217 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7250 ave 7250 max 7250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524158 ave 524158 max 524158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524158 Ave neighs/atom = 65.5198 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.56956733201, Press = -1.36975506028467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -42704.591 -42704.591 -43052.563 -43052.563 336.54496 336.54496 163992.39 163992.39 -424.02926 -424.02926 34000 -42696.135 -42696.135 -43042.665 -43042.665 335.15155 335.15155 163779.32 163779.32 767.21263 767.21263 Loop time of 4841.08 on 1 procs for 1000 steps with 8000 atoms Performance: 0.018 ns/day, 1344.743 hours/ns, 0.207 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4840.6 | 4840.6 | 4840.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050147 | 0.050147 | 0.050147 | 0.0 | 0.00 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.37704 | 0.37704 | 0.37704 | 0.0 | 0.01 Other | | 0.06133 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7292 ave 7292 max 7292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524586 ave 524586 max 524586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524586 Ave neighs/atom = 65.5733 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.600705132628, Press = -0.707057746932775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -42696.135 -42696.135 -43042.665 -43042.665 335.15155 335.15155 163779.32 163779.32 767.21263 767.21263 35000 -42701.386 -42701.386 -43048.926 -43048.926 336.12798 336.12798 163978.43 163978.43 -351.34739 -351.34739 Loop time of 4830.78 on 1 procs for 1000 steps with 8000 atoms Performance: 0.018 ns/day, 1341.884 hours/ns, 0.207 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4830.3 | 4830.3 | 4830.3 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050846 | 0.050846 | 0.050846 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.39956 | 0.39956 | 0.39956 | 0.0 | 0.01 Other | | 0.03144 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7276 ave 7276 max 7276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525102 ave 525102 max 525102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525102 Ave neighs/atom = 65.6377 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.577100693292, Press = -0.0995232011026571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -42701.386 -42701.386 -43048.926 -43048.926 336.12798 336.12798 163978.43 163978.43 -351.34739 -351.34739 36000 -42709.244 -42709.244 -43048.606 -43048.606 328.21775 328.21775 163928.62 163928.62 -58.779471 -58.779471 Loop time of 5555.67 on 1 procs for 1000 steps with 8000 atoms Performance: 0.016 ns/day, 1543.242 hours/ns, 0.180 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5555.1 | 5555.1 | 5555.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07006 | 0.07006 | 0.07006 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.42117 | 0.42117 | 0.42117 | 0.0 | 0.01 Other | | 0.0314 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7220 ave 7220 max 7220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524632 ave 524632 max 524632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524632 Ave neighs/atom = 65.579 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.528960172147, Press = -0.881610251336216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -42709.244 -42709.244 -43048.606 -43048.606 328.21775 328.21775 163928.62 163928.62 -58.779471 -58.779471 37000 -42699.535 -42699.535 -43044.944 -43044.944 334.06719 334.06719 163895.6 163895.6 98.912978 98.912978 Loop time of 6449.26 on 1 procs for 1000 steps with 8000 atoms Performance: 0.013 ns/day, 1791.461 hours/ns, 0.155 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6448.6 | 6448.6 | 6448.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12014 | 0.12014 | 0.12014 | 0.0 | 0.00 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.48726 | 0.48726 | 0.48726 | 0.0 | 0.01 Other | | 0.03141 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7228 ave 7228 max 7228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524862 ave 524862 max 524862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524862 Ave neighs/atom = 65.6077 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.489068108459, Press = -0.687481236734962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -42699.535 -42699.535 -43044.944 -43044.944 334.06719 334.06719 163895.6 163895.6 98.912978 98.912978 38000 -42709.893 -42709.893 -43053.405 -43053.405 332.23255 332.23255 163958.76 163958.76 -265.76138 -265.76138 Loop time of 6257.72 on 1 procs for 1000 steps with 8000 atoms Performance: 0.014 ns/day, 1738.256 hours/ns, 0.160 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6257.2 | 6257.2 | 6257.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070031 | 0.070031 | 0.070031 | 0.0 | 0.00 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42941 | 0.42941 | 0.42941 | 0.0 | 0.01 Other | | 0.03142 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7235 ave 7235 max 7235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524738 ave 524738 max 524738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524738 Ave neighs/atom = 65.5923 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.454214981316, Press = -0.559857589996487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -42709.893 -42709.893 -43053.405 -43053.405 332.23255 332.23255 163958.76 163958.76 -265.76138 -265.76138 39000 -42701.318 -42701.318 -43048.712 -43048.712 335.98639 335.98639 163941.66 163941.66 -56.574257 -56.574257 Loop time of 5876.32 on 1 procs for 1000 steps with 8000 atoms Performance: 0.015 ns/day, 1632.312 hours/ns, 0.170 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5875.8 | 5875.8 | 5875.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08627 | 0.08627 | 0.08627 | 0.0 | 0.00 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.3766 | 0.3766 | 0.3766 | 0.0 | 0.01 Other | | 0.03132 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7226 ave 7226 max 7226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524690 ave 524690 max 524690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524690 Ave neighs/atom = 65.5863 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.418193455561, Press = -0.769008064944223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -42701.318 -42701.318 -43048.712 -43048.712 335.98639 335.98639 163941.66 163941.66 -56.574257 -56.574257 40000 -42700.788 -42700.788 -43044.419 -43044.419 332.34664 332.34664 163847.6 163847.6 297.9479 297.9479 Loop time of 5662.76 on 1 procs for 1000 steps with 8000 atoms Performance: 0.015 ns/day, 1572.988 hours/ns, 0.177 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5662.3 | 5662.3 | 5662.3 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050228 | 0.050228 | 0.050228 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.33916 | 0.33916 | 0.33916 | 0.0 | 0.01 Other | | 0.05151 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7292 ave 7292 max 7292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524644 ave 524644 max 524644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524644 Ave neighs/atom = 65.5805 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.393506189142, Press = -0.387082752088377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -42700.788 -42700.788 -43044.419 -43044.419 332.34664 332.34664 163847.6 163847.6 297.9479 297.9479 41000 -42705.502 -42705.502 -43048.472 -43048.472 331.7078 331.7078 164091.06 164091.06 -950.42922 -950.42922 Loop time of 5657.11 on 1 procs for 1000 steps with 8000 atoms Performance: 0.015 ns/day, 1571.420 hours/ns, 0.177 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5656.6 | 5656.6 | 5656.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073054 | 0.073054 | 0.073054 | 0.0 | 0.00 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.43882 | 0.43882 | 0.43882 | 0.0 | 0.01 Other | | 0.03151 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7260 ave 7260 max 7260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525018 ave 525018 max 525018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525018 Ave neighs/atom = 65.6273 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.418453395354, Press = -0.572778759384953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -42705.502 -42705.502 -43048.472 -43048.472 331.7078 331.7078 164091.06 164091.06 -950.42922 -950.42922 42000 -42696.947 -42696.947 -43040.442 -43040.442 332.21558 332.21558 163786.72 163786.72 720.28427 720.28427 Loop time of 5671.46 on 1 procs for 1000 steps with 8000 atoms Performance: 0.015 ns/day, 1575.404 hours/ns, 0.176 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5670.9 | 5670.9 | 5670.9 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060528 | 0.060528 | 0.060528 | 0.0 | 0.00 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.41777 | 0.41777 | 0.41777 | 0.0 | 0.01 Other | | 0.05137 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7300 ave 7300 max 7300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 523768 ave 523768 max 523768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 523768 Ave neighs/atom = 65.471 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.443575205259, Press = -0.997576022162085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -42696.947 -42696.947 -43040.442 -43040.442 332.21558 332.21558 163786.72 163786.72 720.28427 720.28427 43000 -42702.732 -42702.732 -43048.602 -43048.602 334.51308 334.51308 163909.01 163909.01 -12.482242 -12.482242 Loop time of 5657.88 on 1 procs for 1000 steps with 8000 atoms Performance: 0.015 ns/day, 1571.633 hours/ns, 0.177 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5657.4 | 5657.4 | 5657.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070277 | 0.070277 | 0.070277 | 0.0 | 0.00 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.39817 | 0.39817 | 0.39817 | 0.0 | 0.01 Other | | 0.03142 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7271 ave 7271 max 7271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525478 ave 525478 max 525478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525478 Ave neighs/atom = 65.6847 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.487325212219, Press = -0.09346795217092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -42702.732 -42702.732 -43048.602 -43048.602 334.51308 334.51308 163909.01 163909.01 -12.482242 -12.482242 44000 -42699.271 -42699.271 -43044.518 -43044.518 333.91015 333.91015 163978.3 163978.3 -423.48139 -423.48139 Loop time of 5444.95 on 1 procs for 1000 steps with 8000 atoms Performance: 0.016 ns/day, 1512.486 hours/ns, 0.184 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5444.4 | 5444.4 | 5444.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049836 | 0.049836 | 0.049836 | 0.0 | 0.00 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.4517 | 0.4517 | 0.4517 | 0.0 | 0.01 Other | | 0.05156 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7276 ave 7276 max 7276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524886 ave 524886 max 524886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524886 Ave neighs/atom = 65.6107 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.483150375423, Press = -0.59618319254506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -42699.271 -42699.271 -43044.518 -43044.518 333.91015 333.91015 163978.3 163978.3 -423.48139 -423.48139 45000 -42713.713 -42713.713 -43057.114 -43057.114 332.12483 332.12483 163857.8 163857.8 184.39751 184.39751 Loop time of 5266.82 on 1 procs for 1000 steps with 8000 atoms Performance: 0.016 ns/day, 1463.005 hours/ns, 0.190 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5266.3 | 5266.3 | 5266.3 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08999 | 0.08999 | 0.08999 | 0.0 | 0.00 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39243 | 0.39243 | 0.39243 | 0.0 | 0.01 Other | | 0.03136 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7251 ave 7251 max 7251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 523632 ave 523632 max 523632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 523632 Ave neighs/atom = 65.454 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.462140518132, Press = -0.441067910727376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -42713.713 -42713.713 -43057.114 -43057.114 332.12483 332.12483 163857.8 163857.8 184.39751 184.39751 46000 -42701.356 -42701.356 -43049.752 -43049.752 336.9558 336.9558 163963.55 163963.55 -249.54464 -249.54464 Loop time of 5144.62 on 1 procs for 1000 steps with 8000 atoms Performance: 0.017 ns/day, 1429.062 hours/ns, 0.194 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5144.2 | 5144.2 | 5144.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050585 | 0.050585 | 0.050585 | 0.0 | 0.00 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29954 | 0.29954 | 0.29954 | 0.0 | 0.01 Other | | 0.05143 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7261 ave 7261 max 7261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525556 ave 525556 max 525556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525556 Ave neighs/atom = 65.6945 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.4226667295, Press = -0.42634776482297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -42701.356 -42701.356 -43049.752 -43049.752 336.9558 336.9558 163963.55 163963.55 -249.54464 -249.54464 47000 -42704.868 -42704.868 -43048.357 -43048.357 332.20943 332.20943 163914.34 163914.34 -58.625686 -58.625686 Loop time of 4655.57 on 1 procs for 1000 steps with 8000 atoms Performance: 0.019 ns/day, 1293.213 hours/ns, 0.215 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4655.2 | 4655.2 | 4655.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050264 | 0.050264 | 0.050264 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.2978 | 0.2978 | 0.2978 | 0.0 | 0.01 Other | | 0.03137 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7238 ave 7238 max 7238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524556 ave 524556 max 524556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524556 Ave neighs/atom = 65.5695 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.398781363679, Press = -0.614799387795177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -42704.868 -42704.868 -43048.357 -43048.357 332.20943 332.20943 163914.34 163914.34 -58.625686 -58.625686 48000 -42701.044 -42701.044 -43046.88 -43046.88 334.48035 334.48035 163922.83 163922.83 23.477952 23.477952 Loop time of 4432.5 on 1 procs for 1000 steps with 8000 atoms Performance: 0.019 ns/day, 1231.251 hours/ns, 0.226 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4432.1 | 4432.1 | 4432.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049919 | 0.049919 | 0.049919 | 0.0 | 0.00 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34789 | 0.34789 | 0.34789 | 0.0 | 0.01 Other | | 0.04162 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7252 ave 7252 max 7252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524820 ave 524820 max 524820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524820 Ave neighs/atom = 65.6025 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.394603811592, Press = -0.264421260063765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -42701.044 -42701.044 -43046.88 -43046.88 334.48035 334.48035 163922.83 163922.83 23.477952 23.477952 49000 -42701.914 -42701.914 -43041.766 -43041.766 328.69284 328.69284 163977.28 163977.28 -234.13487 -234.13487 Loop time of 4546.08 on 1 procs for 1000 steps with 8000 atoms Performance: 0.019 ns/day, 1262.801 hours/ns, 0.220 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4545.7 | 4545.7 | 4545.7 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05015 | 0.05015 | 0.05015 | 0.0 | 0.00 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.31734 | 0.31734 | 0.31734 | 0.0 | 0.01 Other | | 0.05133 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7257 ave 7257 max 7257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525286 ave 525286 max 525286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525286 Ave neighs/atom = 65.6607 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.363385822021, Press = -0.75499768608284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -42701.914 -42701.914 -43041.766 -43041.766 328.69284 328.69284 163977.28 163977.28 -234.13487 -234.13487 50000 -42711.46 -42711.46 -43051.424 -43051.424 328.79997 328.79997 163805.99 163805.99 573.77723 573.77723 Loop time of 8101.42 on 1 procs for 1000 steps with 8000 atoms Performance: 0.011 ns/day, 2250.393 hours/ns, 0.123 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8100.6 | 8100.6 | 8100.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16694 | 0.16694 | 0.16694 | 0.0 | 0.00 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.60553 | 0.60553 | 0.60553 | 0.0 | 0.01 Other | | 0.09123 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524390 ave 524390 max 524390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524390 Ave neighs/atom = 65.5487 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.335254061987, Press = -0.304339430731753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -42711.46 -42711.46 -43051.424 -43051.424 328.79997 328.79997 163805.99 163805.99 573.77723 573.77723 51000 -42700.835 -42700.835 -43048.932 -43048.932 336.66667 336.66667 164090.4 164090.4 -942.23308 -942.23308 Loop time of 7883.94 on 1 procs for 1000 steps with 8000 atoms Performance: 0.011 ns/day, 2189.983 hours/ns, 0.127 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7883.2 | 7883.2 | 7883.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091311 | 0.091311 | 0.091311 | 0.0 | 0.00 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.59899 | 0.59899 | 0.59899 | 0.0 | 0.01 Other | | 0.07145 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7283 ave 7283 max 7283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525706 ave 525706 max 525706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525706 Ave neighs/atom = 65.7133 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.30604804965, Press = -0.390112676497728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -42700.835 -42700.835 -43048.932 -43048.932 336.66667 336.66667 164090.4 164090.4 -942.23308 -942.23308 52000 -42710.566 -42710.566 -43060.581 -43060.581 338.52206 338.52206 163853.94 163853.94 337.38216 337.38216 Loop time of 7472.46 on 1 procs for 1000 steps with 8000 atoms Performance: 0.012 ns/day, 2075.683 hours/ns, 0.134 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7471.8 | 7471.8 | 7471.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070011 | 0.070011 | 0.070011 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.54773 | 0.54773 | 0.54773 | 0.0 | 0.01 Other | | 0.03148 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7222 ave 7222 max 7222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524002 ave 524002 max 524002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524002 Ave neighs/atom = 65.5002 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.274249929796, Press = -0.861359191545444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -42710.566 -42710.566 -43060.581 -43060.581 338.52206 338.52206 163853.94 163853.94 337.38216 337.38216 53000 -42706.647 -42706.647 -43049.65 -43049.65 331.73962 331.73962 163881.97 163881.97 197.50433 197.50433 Loop time of 6469.79 on 1 procs for 1000 steps with 8000 atoms Performance: 0.013 ns/day, 1797.163 hours/ns, 0.155 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6469.1 | 6469.1 | 6469.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11062 | 0.11062 | 0.11062 | 0.0 | 0.00 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.45652 | 0.45652 | 0.45652 | 0.0 | 0.01 Other | | 0.07117 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7275 ave 7275 max 7275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526314 ave 526314 max 526314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526314 Ave neighs/atom = 65.7892 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.272863927434, Press = -0.324550701111968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -42706.647 -42706.647 -43049.65 -43049.65 331.73962 331.73962 163881.97 163881.97 197.50433 197.50433 54000 -42699.424 -42699.424 -43049.275 -43049.275 338.36299 338.36299 163953.57 163953.57 -180.79381 -180.79381 Loop time of 5692.5 on 1 procs for 1000 steps with 8000 atoms Performance: 0.015 ns/day, 1581.251 hours/ns, 0.176 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5692 | 5692 | 5692 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050578 | 0.050578 | 0.050578 | 0.0 | 0.00 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.39723 | 0.39723 | 0.39723 | 0.0 | 0.01 Other | | 0.07132 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7247 ave 7247 max 7247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525228 ave 525228 max 525228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525228 Ave neighs/atom = 65.6535 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.255034763737, Press = -0.573343546070598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -42699.424 -42699.424 -43049.275 -43049.275 338.36299 338.36299 163953.57 163953.57 -180.79381 -180.79381 55000 -42704.279 -42704.279 -43047.937 -43047.937 332.373 332.373 163873.34 163873.34 200.64678 200.64678 Loop time of 4465.6 on 1 procs for 1000 steps with 8000 atoms Performance: 0.019 ns/day, 1240.444 hours/ns, 0.224 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4465.2 | 4465.2 | 4465.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049479 | 0.049479 | 0.049479 | 0.0 | 0.00 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29547 | 0.29547 | 0.29547 | 0.0 | 0.01 Other | | 0.03102 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7232 ave 7232 max 7232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524862 ave 524862 max 524862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524862 Ave neighs/atom = 65.6077 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.269315062974, Press = -0.515150278820348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -42704.279 -42704.279 -43047.937 -43047.937 332.373 332.373 163873.34 163873.34 200.64678 200.64678 56000 -42696.023 -42696.023 -43042.03 -43042.03 334.6452 334.6452 163944.21 163944.21 -155.07765 -155.07765 Loop time of 4178.36 on 1 procs for 1000 steps with 8000 atoms Performance: 0.021 ns/day, 1160.654 hours/ns, 0.239 timesteps/s 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4178 | 4178 | 4178 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050337 | 0.050337 | 0.050337 | 0.0 | 0.00 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2971 | 0.2971 | 0.2971 | 0.0 | 0.01 Other | | 0.03119 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7277 ave 7277 max 7277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525464 ave 525464 max 525464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525464 Ave neighs/atom = 65.683 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.269389639257, Press = -0.311023925548548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -42696.023 -42696.023 -43042.03 -43042.03 334.6452 334.6452 163944.21 163944.21 -155.07765 -155.07765 57000 -42704.84 -42704.84 -43052.129 -43052.129 335.88504 335.88504 163960.75 163960.75 -240.43557 -240.43557 Loop time of 4043.23 on 1 procs for 1000 steps with 8000 atoms Performance: 0.021 ns/day, 1123.120 hours/ns, 0.247 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4042.9 | 4042.9 | 4042.9 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050034 | 0.050034 | 0.050034 | 0.0 | 0.00 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.29921 | 0.29921 | 0.29921 | 0.0 | 0.01 Other | | 0.03125 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524274 ave 524274 max 524274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524274 Ave neighs/atom = 65.5343 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.268160137284, Press = -0.684735961018514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -42704.84 -42704.84 -43052.129 -43052.129 335.88504 335.88504 163960.75 163960.75 -240.43557 -240.43557 58000 -42700.26 -42700.26 -43050.491 -43050.491 338.73055 338.73055 163782.6 163782.6 678.11177 678.11177 Loop time of 4042.13 on 1 procs for 1000 steps with 8000 atoms Performance: 0.021 ns/day, 1122.814 hours/ns, 0.247 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4041.8 | 4041.8 | 4041.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050145 | 0.050145 | 0.050145 | 0.0 | 0.00 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29776 | 0.29776 | 0.29776 | 0.0 | 0.01 Other | | 0.03128 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7256 ave 7256 max 7256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524534 ave 524534 max 524534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524534 Ave neighs/atom = 65.5667 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.26835304153, Press = -0.265701533410551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -42700.26 -42700.26 -43050.491 -43050.491 338.73055 338.73055 163782.6 163782.6 678.11177 678.11177 59000 -42703.633 -42703.633 -43049.434 -43049.434 334.44637 334.44637 164025.26 164025.26 -562.62993 -562.62993 Loop time of 4038.27 on 1 procs for 1000 steps with 8000 atoms Performance: 0.021 ns/day, 1121.743 hours/ns, 0.248 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4037.9 | 4037.9 | 4037.9 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050246 | 0.050246 | 0.050246 | 0.0 | 0.00 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.29704 | 0.29704 | 0.29704 | 0.0 | 0.01 Other | | 0.0312 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7292 ave 7292 max 7292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525574 ave 525574 max 525574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525574 Ave neighs/atom = 65.6967 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.262453743636, Press = -0.285264652204626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -42703.633 -42703.633 -43049.434 -43049.434 334.44637 334.44637 164025.26 164025.26 -562.62993 -562.62993 60000 -42709.881 -42709.881 -43051.423 -43051.423 330.32649 330.32649 163879.2 163879.2 153.46117 153.46117 Loop time of 4024.44 on 1 procs for 1000 steps with 8000 atoms Performance: 0.021 ns/day, 1117.899 hours/ns, 0.248 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4024.1 | 4024.1 | 4024.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052715 | 0.052715 | 0.052715 | 0.0 | 0.00 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.29855 | 0.29855 | 0.29855 | 0.0 | 0.01 Other | | 0.03145 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7247 ave 7247 max 7247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524282 ave 524282 max 524282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524282 Ave neighs/atom = 65.5353 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.256852146547, Press = -0.746886338494048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -42709.881 -42709.881 -43051.423 -43051.423 330.32649 330.32649 163879.2 163879.2 153.46117 153.46117 61000 -42702.897 -42702.897 -43044.875 -43044.875 330.74819 330.74819 163768.15 163768.15 816.5398 816.5398 Loop time of 4046.91 on 1 procs for 1000 steps with 8000 atoms Performance: 0.021 ns/day, 1124.142 hours/ns, 0.247 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4046.5 | 4046.5 | 4046.5 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049858 | 0.049858 | 0.049858 | 0.0 | 0.00 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29739 | 0.29739 | 0.29739 | 0.0 | 0.01 Other | | 0.03135 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7232 ave 7232 max 7232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525530 ave 525530 max 525530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525530 Ave neighs/atom = 65.6912 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.243601248868, Press = 0.275032252510757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -42702.897 -42702.897 -43044.875 -43044.875 330.74819 330.74819 163768.15 163768.15 816.5398 816.5398 62000 -42709.613 -42709.613 -43053.865 -43053.865 332.94737 332.94737 164081.32 164081.32 -866.75071 -866.75071 Loop time of 4042.79 on 1 procs for 1000 steps with 8000 atoms Performance: 0.021 ns/day, 1122.997 hours/ns, 0.247 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4042.4 | 4042.4 | 4042.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04998 | 0.04998 | 0.04998 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.29927 | 0.29927 | 0.29927 | 0.0 | 0.01 Other | | 0.03154 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7247 ave 7247 max 7247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525600 ave 525600 max 525600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525600 Ave neighs/atom = 65.7 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.219160613325, Press = -0.44508672737412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -42709.613 -42709.613 -43053.865 -43053.865 332.94737 332.94737 164081.32 164081.32 -866.75071 -866.75071 63000 -42700.988 -42700.988 -43045.296 -43045.296 333.00195 333.00195 163854.89 163854.89 324.35829 324.35829 Loop time of 3900.86 on 1 procs for 1000 steps with 8000 atoms Performance: 0.022 ns/day, 1083.572 hours/ns, 0.256 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3900.5 | 3900.5 | 3900.5 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049321 | 0.049321 | 0.049321 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.29418 | 0.29418 | 0.29418 | 0.0 | 0.01 Other | | 0.03089 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 523594 ave 523594 max 523594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 523594 Ave neighs/atom = 65.4493 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.199276838275, Press = -0.477807797832943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -42700.988 -42700.988 -43045.296 -43045.296 333.00195 333.00195 163854.89 163854.89 324.35829 324.35829 64000 -42701.29 -42701.29 -43050.195 -43050.195 337.44715 337.44715 163879.87 163879.87 104.61134 104.61134 Loop time of 4057.2 on 1 procs for 1000 steps with 8000 atoms Performance: 0.021 ns/day, 1127.001 hours/ns, 0.246 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4056.8 | 4056.8 | 4056.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048539 | 0.048539 | 0.048539 | 0.0 | 0.00 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.28888 | 0.28888 | 0.28888 | 0.0 | 0.01 Other | | 0.03028 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7234 ave 7234 max 7234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525014 ave 525014 max 525014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525014 Ave neighs/atom = 65.6268 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 163915.857477489 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0