# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.262299403548241*${_u_distance} variable latticeconst_converted equal 5.262299403548241*1 lattice fcc ${latticeconst_converted} lattice fcc 5.26229940354824 Lattice spacing in x,y,z = 5.2623 5.2623 5.2623 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.623 52.623 52.623) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000340939 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*1 # specify which KIM Model to use pair_style kim Morse_SigmoidalSmoothed_Jelinek_1972_Ar__MO_071460865933_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ar mass 1 ${mass_converted} mass 1 39.948 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 145722.516377902 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 145722.516377902/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 145722.516377902/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 145722.516377902/(1*1*${_u_distance}) variable V0_metal equal 145722.516377902/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 145722.516377902*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 145722.516377902 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.15 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 161.64402 161.64402 -0.2267577 -0.2267577 313.15 313.15 145722.52 145722.52 1186.4813 1186.4813 1000 170.66289 170.66289 8.330025 8.330025 314.04394 314.04394 187831.6 187831.6 1035.4156 1035.4156 Loop time of 25.9173 on 1 procs for 1000 steps with 4000 atoms Performance: 3.334 ns/day, 7.199 hours/ns, 38.584 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.056 | 25.056 | 25.056 | 0.0 | 96.68 Neigh | 0.46493 | 0.46493 | 0.46493 | 0.0 | 1.79 Comm | 0.10392 | 0.10392 | 0.10392 | 0.0 | 0.40 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.27426 | 0.27426 | 0.27426 | 0.0 | 1.06 Other | | 0.01842 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5971 ave 5971 max 5971 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: 371212 ave 371212 max 371212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371212 Ave neighs/atom = 92.803 Neighbor list builds = 14 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.379 | 5.379 | 5.379 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 170.66289 170.66289 8.330025 8.330025 314.04394 314.04394 187831.6 187831.6 1035.4156 1035.4156 2000 168.95045 168.95045 6.4890847 6.4890847 314.29253 314.29253 234662.49 234662.49 810.14936 810.14936 Loop time of 19.9123 on 1 procs for 1000 steps with 4000 atoms Performance: 4.339 ns/day, 5.531 hours/ns, 50.220 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.103 | 19.103 | 19.103 | 0.0 | 95.94 Neigh | 0.3765 | 0.3765 | 0.3765 | 0.0 | 1.89 Comm | 0.080896 | 0.080896 | 0.080896 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31328 | 0.31328 | 0.31328 | 0.0 | 1.57 Other | | 0.03815 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428 ave 5428 max 5428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 298208 ave 298208 max 298208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 298208 Ave neighs/atom = 74.552 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.382 | 5.382 | 5.382 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 168.95045 168.95045 6.4890847 6.4890847 314.29253 314.29253 234662.49 234662.49 810.14936 810.14936 3000 167.99366 167.99366 5.2276352 5.2276352 314.88191 314.88191 289360.31 289360.31 647.58001 647.58001 Loop time of 17.0226 on 1 procs for 1000 steps with 4000 atoms Performance: 5.076 ns/day, 4.729 hours/ns, 58.745 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.295 | 16.295 | 16.295 | 0.0 | 95.73 Neigh | 0.33302 | 0.33302 | 0.33302 | 0.0 | 1.96 Comm | 0.097434 | 0.097434 | 0.097434 | 0.0 | 0.57 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.2796 | 0.2796 | 0.2796 | 0.0 | 1.64 Other | | 0.01734 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4896 ave 4896 max 4896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241420 ave 241420 max 241420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241420 Ave neighs/atom = 60.355 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.386 | 5.386 | 5.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 167.99366 167.99366 5.2276352 5.2276352 314.88191 314.88191 289360.31 289360.31 647.58001 647.58001 4000 165.07569 165.07569 4.2599791 4.2599791 311.1089 311.1089 353624.62 353624.62 516.14897 516.14897 Loop time of 14.7436 on 1 procs for 1000 steps with 4000 atoms Performance: 5.860 ns/day, 4.095 hours/ns, 67.826 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.9 | 13.9 | 13.9 | 0.0 | 94.28 Neigh | 0.28205 | 0.28205 | 0.28205 | 0.0 | 1.91 Comm | 0.095563 | 0.095563 | 0.095563 | 0.0 | 0.65 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36838 | 0.36838 | 0.36838 | 0.0 | 2.50 Other | | 0.09761 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4567 ave 4567 max 4567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196608 ave 196608 max 196608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196608 Ave neighs/atom = 49.152 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.386 | 5.386 | 5.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 165.07569 165.07569 4.2599791 4.2599791 311.1089 311.1089 353624.62 353624.62 516.14897 516.14897 5000 164.64375 164.64375 3.2905936 3.2905936 312.14863 312.14863 429490.12 429490.12 421.1637 421.1637 Loop time of 11.8833 on 1 procs for 1000 steps with 4000 atoms Performance: 7.271 ns/day, 3.301 hours/ns, 84.151 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.969 | 10.969 | 10.969 | 0.0 | 92.30 Neigh | 0.30161 | 0.30161 | 0.30161 | 0.0 | 2.54 Comm | 0.09231 | 0.09231 | 0.09231 | 0.0 | 0.78 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46343 | 0.46343 | 0.46343 | 0.0 | 3.90 Other | | 0.05709 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4172 ave 4172 max 4172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 163814 ave 163814 max 163814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163814 Ave neighs/atom = 40.9535 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.932590841963, Press = 425.040626924771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.391 | 5.391 | 5.391 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 164.64375 164.64375 3.2905936 3.2905936 312.14863 312.14863 429490.12 429490.12 421.1637 421.1637 6000 163.45911 163.45911 2.5298176 2.5298176 311.32862 311.32862 519310.09 519310.09 344.14167 344.14167 Loop time of 10.3354 on 1 procs for 1000 steps with 4000 atoms Performance: 8.360 ns/day, 2.871 hours/ns, 96.755 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4827 | 9.4827 | 9.4827 | 0.0 | 91.75 Neigh | 0.30817 | 0.30817 | 0.30817 | 0.0 | 2.98 Comm | 0.070884 | 0.070884 | 0.070884 | 0.0 | 0.69 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43695 | 0.43695 | 0.43695 | 0.0 | 4.23 Other | | 0.03661 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3864 ave 3864 max 3864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134794 ave 134794 max 134794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134794 Ave neighs/atom = 33.6985 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.265613013918, Press = 384.672014803237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.395 | 5.395 | 5.395 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 163.45911 163.45911 2.5298176 2.5298176 311.32862 311.32862 519310.09 519310.09 344.14167 344.14167 7000 162.78568 162.78568 2.1802523 2.1802523 310.70209 310.70209 625900.17 625900.17 283.26836 283.26836 Loop time of 8.45772 on 1 procs for 1000 steps with 4000 atoms Performance: 10.216 ns/day, 2.349 hours/ns, 118.235 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8107 | 7.8107 | 7.8107 | 0.0 | 92.35 Neigh | 0.26332 | 0.26332 | 0.26332 | 0.0 | 3.11 Comm | 0.04726 | 0.04726 | 0.04726 | 0.0 | 0.56 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31963 | 0.31963 | 0.31963 | 0.0 | 3.78 Other | | 0.01682 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 111356 ave 111356 max 111356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111356 Ave neighs/atom = 27.839 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.253239564924, Press = 350.860889659917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.401 | 5.401 | 5.401 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 162.78568 162.78568 2.1802523 2.1802523 310.70209 310.70209 625900.17 625900.17 283.26836 283.26836 8000 162.63332 162.63332 1.6106591 1.6106591 311.50926 311.50926 752091.63 752091.63 234.67024 234.67024 Loop time of 5.29729 on 1 procs for 1000 steps with 4000 atoms Performance: 16.310 ns/day, 1.471 hours/ns, 188.776 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7986 | 4.7986 | 4.7986 | 0.0 | 90.59 Neigh | 0.1786 | 0.1786 | 0.1786 | 0.0 | 3.37 Comm | 0.086987 | 0.086987 | 0.086987 | 0.0 | 1.64 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21687 | 0.21687 | 0.21687 | 0.0 | 4.09 Other | | 0.01624 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 93840 ave 93840 max 93840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93840 Ave neighs/atom = 23.46 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.287221936309, Press = 321.136375419987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.406 | 5.406 | 5.406 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 162.63332 162.63332 1.6106591 1.6106591 311.50926 311.50926 752091.63 752091.63 234.67024 234.67024 9000 163.54355 163.54355 1.484884 1.484884 313.51348 313.51348 901495.55 901495.55 196.3948 196.3948 Loop time of 4.394 on 1 procs for 1000 steps with 4000 atoms Performance: 19.663 ns/day, 1.221 hours/ns, 227.583 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9665 | 3.9665 | 3.9665 | 0.0 | 90.27 Neigh | 0.17053 | 0.17053 | 0.17053 | 0.0 | 3.88 Comm | 0.025403 | 0.025403 | 0.025403 | 0.0 | 0.58 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21541 | 0.21541 | 0.21541 | 0.0 | 4.90 Other | | 0.01615 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3157 ave 3157 max 3157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 78512 ave 78512 max 78512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78512 Ave neighs/atom = 19.628 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.312693484189, Press = 295.104394571762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.42 | 5.42 | 5.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 163.54355 163.54355 1.484884 1.484884 313.51348 313.51348 901495.55 901495.55 196.3948 196.3948 10000 163.60992 163.60992 1.30819 1.30819 313.9837 313.9837 1079140.3 1079140.3 163.8236 163.8236 Loop time of 3.84582 on 1 procs for 1000 steps with 4000 atoms Performance: 22.466 ns/day, 1.068 hours/ns, 260.023 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4955 | 3.4955 | 3.4955 | 0.0 | 90.89 Neigh | 0.10607 | 0.10607 | 0.10607 | 0.0 | 2.76 Comm | 0.023748 | 0.023748 | 0.023748 | 0.0 | 0.62 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16488 | 0.16488 | 0.16488 | 0.0 | 4.29 Other | | 0.05555 | | | 1.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2929 ave 2929 max 2929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65202 ave 65202 max 65202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65202 Ave neighs/atom = 16.3005 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.741090660578, Press = 272.40524882019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.427 | 5.427 | 5.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 163.60992 163.60992 1.30819 1.30819 313.9837 313.9837 1079140.3 1079140.3 163.8236 163.8236 11000 163.84302 163.84302 1.0460296 1.0460296 314.94182 314.94182 1289233.3 1289233.3 136.92703 136.92703 Loop time of 3.47432 on 1 procs for 1000 steps with 4000 atoms Performance: 24.868 ns/day, 0.965 hours/ns, 287.826 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0034 | 3.0034 | 3.0034 | 0.0 | 86.44 Neigh | 0.13605 | 0.13605 | 0.13605 | 0.0 | 3.92 Comm | 0.062775 | 0.062775 | 0.062775 | 0.0 | 1.81 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25661 | 0.25661 | 0.25661 | 0.0 | 7.39 Other | | 0.01549 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2695 ave 2695 max 2695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54452 ave 54452 max 54452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54452 Ave neighs/atom = 13.613 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.906537366436, Press = 252.232508373084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.435 | 5.435 | 5.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 163.84302 163.84302 1.0460296 1.0460296 314.94182 314.94182 1289233.3 1289233.3 136.92703 136.92703 12000 164.8505 164.8505 0.87483847 0.87483847 317.22203 317.22203 1537488.6 1537488.6 115.4107 115.4107 Loop time of 2.59616 on 1 procs for 1000 steps with 4000 atoms Performance: 33.280 ns/day, 0.721 hours/ns, 385.184 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1519 | 2.1519 | 2.1519 | 0.0 | 82.89 Neigh | 0.13483 | 0.13483 | 0.13483 | 0.0 | 5.19 Comm | 0.041079 | 0.041079 | 0.041079 | 0.0 | 1.58 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25297 | 0.25297 | 0.25297 | 0.0 | 9.74 Other | | 0.0153 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2518 ave 2518 max 2518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45622 ave 45622 max 45622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45622 Ave neighs/atom = 11.4055 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.033121077969, Press = 234.253350123718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.444 | 5.444 | 5.444 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 164.8505 164.8505 0.87483847 0.87483847 317.22203 317.22203 1537488.6 1537488.6 115.4107 115.4107 13000 161.07954 161.07954 0.73515031 0.73515031 310.19709 310.19709 1831424.5 1831424.5 94.556691 94.556691 Loop time of 3.44042 on 1 procs for 1000 steps with 4000 atoms Performance: 25.113 ns/day, 0.956 hours/ns, 290.662 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.924 | 2.924 | 2.924 | 0.0 | 84.99 Neigh | 0.085073 | 0.085073 | 0.085073 | 0.0 | 2.47 Comm | 0.020133 | 0.020133 | 0.020133 | 0.0 | 0.59 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39613 | 0.39613 | 0.39613 | 0.0 | 11.51 Other | | 0.01504 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2324 ave 2324 max 2324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37966 ave 37966 max 37966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37966 Ave neighs/atom = 9.4915 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.177880105952, Press = 218.221463488747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.463 | 5.463 | 5.463 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 161.07954 161.07954 0.73515031 0.73515031 310.19709 310.19709 1831424.5 1831424.5 94.556691 94.556691 14000 162.6012 162.6012 0.57634246 0.57634246 313.44808 313.44808 2178390.2 2178390.2 80.168578 80.168578 Loop time of 3.07418 on 1 procs for 1000 steps with 4000 atoms Performance: 28.105 ns/day, 0.854 hours/ns, 325.290 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6344 | 2.6344 | 2.6344 | 0.0 | 85.69 Neigh | 0.11964 | 0.11964 | 0.11964 | 0.0 | 3.89 Comm | 0.018909 | 0.018909 | 0.018909 | 0.0 | 0.62 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25616 | 0.25616 | 0.25616 | 0.0 | 8.33 Other | | 0.04507 | | | 1.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2146 ave 2146 max 2146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32140 ave 32140 max 32140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32140 Ave neighs/atom = 8.035 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.217158611844, Press = 203.85641733292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.474 | 5.474 | 5.474 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 162.6012 162.6012 0.57634246 0.57634246 313.44808 313.44808 2178390.2 2178390.2 80.168578 80.168578 15000 162.76634 162.76634 0.46689752 0.46689752 313.97928 313.97928 2588404.3 2588404.3 67.426853 67.426853 Loop time of 2.11183 on 1 procs for 1000 steps with 4000 atoms Performance: 40.912 ns/day, 0.587 hours/ns, 473.523 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.71 | 1.71 | 1.71 | 0.0 | 80.97 Neigh | 0.11578 | 0.11578 | 0.11578 | 0.0 | 5.48 Comm | 0.0376 | 0.0376 | 0.0376 | 0.0 | 1.78 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23393 | 0.23393 | 0.23393 | 0.0 | 11.08 Other | | 0.01452 | | | 0.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1984 ave 1984 max 1984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26860 ave 26860 max 26860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26860 Ave neighs/atom = 6.715 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.313726844503, Press = 190.951904797308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.497 | 5.497 | 5.497 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 162.76634 162.76634 0.46689752 0.46689752 313.97928 313.97928 2588404.3 2588404.3 67.426853 67.426853 16000 164.7573 164.7573 0.37635347 0.37635347 318.00609 318.00609 3072094.1 3072094.1 57.5023 57.5023 Loop time of 2.53782 on 1 procs for 1000 steps with 4000 atoms Performance: 34.045 ns/day, 0.705 hours/ns, 394.040 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0364 | 2.0364 | 2.0364 | 0.0 | 80.24 Neigh | 0.1423 | 0.1423 | 0.1423 | 0.0 | 5.61 Comm | 0.017048 | 0.017048 | 0.017048 | 0.0 | 0.67 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28763 | 0.28763 | 0.28763 | 0.0 | 11.33 Other | | 0.05437 | | | 2.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1870 ave 1870 max 1870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22604 ave 22604 max 22604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22604 Ave neighs/atom = 5.651 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.400526647151, Press = 179.314829754837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.51 | 5.51 | 5.51 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 164.7573 164.7573 0.37635347 0.37635347 318.00609 318.00609 3072094.1 3072094.1 57.5023 57.5023 17000 164.58073 164.58073 0.44787331 0.44787331 317.52615 317.52615 3643521.4 3643521.4 48.419521 48.419521 Loop time of 1.76525 on 1 procs for 1000 steps with 4000 atoms Performance: 48.945 ns/day, 0.490 hours/ns, 566.493 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4155 | 1.4155 | 1.4155 | 0.0 | 80.19 Neigh | 0.084989 | 0.084989 | 0.084989 | 0.0 | 4.81 Comm | 0.016443 | 0.016443 | 0.016443 | 0.0 | 0.93 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.23385 | 0.23385 | 0.23385 | 0.0 | 13.25 Other | | 0.01439 | | | 0.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1776 ave 1776 max 1776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19132 ave 19132 max 19132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19132 Ave neighs/atom = 4.783 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.476121286033, Press = 168.802252190114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.538 | 5.538 | 5.538 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 164.58073 164.58073 0.44787331 0.44787331 317.52615 317.52615 3643521.4 3643521.4 48.419521 48.419521 18000 156.23784 156.23784 0.35958655 0.35958655 301.55704 301.55704 4315981.5 4315981.5 38.789396 38.789396 Loop time of 1.90932 on 1 procs for 1000 steps with 4000 atoms Performance: 45.252 ns/day, 0.530 hours/ns, 523.746 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4929 | 1.4929 | 1.4929 | 0.0 | 78.19 Neigh | 0.061122 | 0.061122 | 0.061122 | 0.0 | 3.20 Comm | 0.035156 | 0.035156 | 0.035156 | 0.0 | 1.84 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28591 | 0.28591 | 0.28591 | 0.0 | 14.97 Other | | 0.03422 | | | 1.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1664 ave 1664 max 1664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16044 ave 16044 max 16044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16044 Ave neighs/atom = 4.011 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.452941685535, Press = 159.255618572509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.569 | 5.569 | 5.569 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 156.23784 156.23784 0.35958655 0.35958655 301.55704 301.55704 4315981.5 4315981.5 38.789396 38.789396 19000 161.2041 161.2041 0.425788 0.425788 311.03655 311.03655 5106202 5106202 33.825741 33.825741 Loop time of 2.08209 on 1 procs for 1000 steps with 4000 atoms Performance: 41.497 ns/day, 0.578 hours/ns, 480.286 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4659 | 1.4659 | 1.4659 | 0.0 | 70.40 Neigh | 0.12371 | 0.12371 | 0.12371 | 0.0 | 5.94 Comm | 0.054734 | 0.054734 | 0.054734 | 0.0 | 2.63 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40388 | 0.40388 | 0.40388 | 0.0 | 19.40 Other | | 0.03388 | | | 1.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1561 ave 1561 max 1561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13558 ave 13558 max 13558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13558 Ave neighs/atom = 3.3895 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.400504311052, Press = 150.575293490032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.586 | 5.586 | 5.586 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 161.2041 161.2041 0.425788 0.425788 311.03655 311.03655 5106202 5106202 33.825741 33.825741 20000 162.20291 162.20291 0.23665902 0.23665902 313.33469 313.33469 6039928.9 6039928.9 28.738136 28.738136 Loop time of 1.66312 on 1 procs for 1000 steps with 4000 atoms Performance: 51.951 ns/day, 0.462 hours/ns, 601.280 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1192 | 1.1192 | 1.1192 | 0.0 | 67.29 Neigh | 0.12025 | 0.12025 | 0.12025 | 0.0 | 7.23 Comm | 0.014198 | 0.014198 | 0.014198 | 0.0 | 0.85 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37549 | 0.37549 | 0.37549 | 0.0 | 22.58 Other | | 0.03399 | | | 2.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1472 ave 1472 max 1472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11648 ave 11648 max 11648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11648 Ave neighs/atom = 2.912 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.436332919935, Press = 142.673894973918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.623 | 5.623 | 5.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 162.20291 162.20291 0.23665902 0.23665902 313.33469 313.33469 6039928.9 6039928.9 28.738136 28.738136 21000 161.7062 161.7062 0.12330536 0.12330536 312.59307 312.59307 7140009.3 7140009.3 24.226319 24.226319 Loop time of 1.50969 on 1 procs for 1000 steps with 4000 atoms Performance: 57.230 ns/day, 0.419 hours/ns, 662.386 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1051 | 1.1051 | 1.1051 | 0.0 | 73.20 Neigh | 0.057147 | 0.057147 | 0.057147 | 0.0 | 3.79 Comm | 0.013268 | 0.013268 | 0.013268 | 0.0 | 0.88 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29116 | 0.29116 | 0.29116 | 0.0 | 19.29 Other | | 0.04299 | | | 2.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1371 ave 1371 max 1371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9780 ave 9780 max 9780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9780 Ave neighs/atom = 2.445 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.491366756378, Press = 135.453440967998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.663 | 5.663 | 5.663 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 161.7062 161.7062 0.12330536 0.12330536 312.59307 312.59307 7140009.3 7140009.3 24.226319 24.226319 22000 165.31276 165.31276 0.18240785 0.18240785 319.45587 319.45587 8434401.6 8434401.6 20.971238 20.971238 Loop time of 1.52192 on 1 procs for 1000 steps with 4000 atoms Performance: 56.770 ns/day, 0.423 hours/ns, 657.065 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0055 | 1.0055 | 1.0055 | 0.0 | 66.07 Neigh | 0.12706 | 0.12706 | 0.12706 | 0.0 | 8.35 Comm | 0.052716 | 0.052716 | 0.052716 | 0.0 | 3.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32307 | 0.32307 | 0.32307 | 0.0 | 21.23 Other | | 0.01354 | | | 0.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1255 ave 1255 max 1255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8082 ave 8082 max 8082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8082 Ave neighs/atom = 2.0205 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.538870058577, Press = 128.840065956997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.731 | 5.731 | 5.731 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 165.31276 165.31276 0.18240785 0.18240785 319.45587 319.45587 8434401.6 8434401.6 20.971238 20.971238 23000 159.93526 159.93526 0.072496231 0.072496231 309.26536 309.26536 9956231.7 9956231.7 17.171979 17.171979 Loop time of 1.3474 on 1 procs for 1000 steps with 4000 atoms Performance: 64.123 ns/day, 0.374 hours/ns, 742.169 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84927 | 0.84927 | 0.84927 | 0.0 | 63.03 Neigh | 0.076677 | 0.076677 | 0.076677 | 0.0 | 5.69 Comm | 0.032459 | 0.032459 | 0.032459 | 0.0 | 2.41 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37553 | 0.37553 | 0.37553 | 0.0 | 27.87 Other | | 0.01344 | | | 1.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1202 ave 1202 max 1202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6954 ave 6954 max 6954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6954 Ave neighs/atom = 1.7385 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.544539649903, Press = 122.765524676806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.782 | 5.782 | 5.782 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 159.93526 159.93526 0.072496231 0.072496231 309.26536 309.26536 9956231.7 9956231.7 17.171979 17.171979 24000 162.1197 162.1197 0.10665775 0.10665775 313.42522 313.42522 11745688 11745688 14.755254 14.755254 Loop time of 1.23247 on 1 procs for 1000 steps with 4000 atoms Performance: 70.103 ns/day, 0.342 hours/ns, 811.380 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72596 | 0.72596 | 0.72596 | 0.0 | 58.90 Neigh | 0.055098 | 0.055098 | 0.055098 | 0.0 | 4.47 Comm | 0.011423 | 0.011423 | 0.011423 | 0.0 | 0.93 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40711 | 0.40711 | 0.40711 | 0.0 | 33.03 Other | | 0.03285 | | | 2.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1154 ave 1154 max 1154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5966 ave 5966 max 5966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5966 Ave neighs/atom = 1.4915 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.574024202203, Press = 117.177080079798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 162.1197 162.1197 0.10665775 0.10665775 313.42522 313.42522 11745688 11745688 14.755254 14.755254 25000 163.62948 163.62948 0.071211404 0.071211404 316.41456 316.41456 13849118 13849118 12.629812 12.629812 Loop time of 1.18345 on 1 procs for 1000 steps with 4000 atoms Performance: 73.007 ns/day, 0.329 hours/ns, 844.984 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69822 | 0.69822 | 0.69822 | 0.0 | 59.00 Neigh | 0.037317 | 0.037317 | 0.037317 | 0.0 | 3.15 Comm | 0.011387 | 0.011387 | 0.011387 | 0.0 | 0.96 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37337 | 0.37337 | 0.37337 | 0.0 | 31.55 Other | | 0.06313 | | | 5.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1096 ave 1096 max 1096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5116 ave 5116 max 5116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5116 Ave neighs/atom = 1.279 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.591690785254, Press = 112.022845610859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.928 | 5.928 | 5.928 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 163.62948 163.62948 0.071211404 0.071211404 316.41456 316.41456 13849118 13849118 12.629812 12.629812 26000 161.89501 161.89501 0.10440632 0.10440632 312.99489 312.99489 16322149 16322149 10.602812 10.602812 Loop time of 1.19319 on 1 procs for 1000 steps with 4000 atoms Performance: 72.411 ns/day, 0.331 hours/ns, 838.090 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77398 | 0.77398 | 0.77398 | 0.0 | 64.87 Neigh | 0.079569 | 0.079569 | 0.079569 | 0.0 | 6.67 Comm | 0.03144 | 0.03144 | 0.03144 | 0.0 | 2.63 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29498 | 0.29498 | 0.29498 | 0.0 | 24.72 Other | | 0.0132 | | | 1.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1031 ave 1031 max 1031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4438 ave 4438 max 4438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4438 Ave neighs/atom = 1.1095 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.612999182567, Press = 107.259694661725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.995 | 5.995 | 5.995 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 161.89501 161.89501 0.10440632 0.10440632 312.99489 312.99489 16322149 16322149 10.602812 10.602812 27000 160.91557 160.91557 0.14672035 0.14672035 311.01824 311.01824 19222698 19222698 8.9493995 8.9493995 Loop time of 1.14884 on 1 procs for 1000 steps with 4000 atoms Performance: 75.207 ns/day, 0.319 hours/ns, 870.446 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72031 | 0.72031 | 0.72031 | 0.0 | 62.70 Neigh | 0.10159 | 0.10159 | 0.10159 | 0.0 | 8.84 Comm | 0.050817 | 0.050817 | 0.050817 | 0.0 | 4.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26308 | 0.26308 | 0.26308 | 0.0 | 22.90 Other | | 0.01301 | | | 1.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 953 ave 953 max 953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3676 Ave neighs/atom = 0.919 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.605108816623, Press = 102.847786358124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.184 | 6.184 | 6.184 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 160.91557 160.91557 0.14672035 0.14672035 311.01824 311.01824 19222698 19222698 8.9493995 8.9493995 28000 162.08772 162.08772 0.022153281 0.022153281 313.52683 313.52683 22630642 22630642 7.6527068 7.6527068 Loop time of 1.14833 on 1 procs for 1000 steps with 4000 atoms Performance: 75.240 ns/day, 0.319 hours/ns, 870.831 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61773 | 0.61773 | 0.61773 | 0.0 | 53.79 Neigh | 0.1433 | 0.1433 | 0.1433 | 0.0 | 12.48 Comm | 0.010747 | 0.010747 | 0.010747 | 0.0 | 0.94 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36321 | 0.36321 | 0.36321 | 0.0 | 31.63 Other | | 0.01331 | | | 1.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3052 ave 3052 max 3052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3052 Ave neighs/atom = 0.763 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.622553911211, Press = 98.75483917186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.226 | 6.226 | 6.226 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 162.08772 162.08772 0.022153281 0.022153281 313.52683 313.52683 22630642 22630642 7.6527068 7.6527068 29000 163.13785 163.13785 0.14015138 0.14015138 315.33011 315.33011 26632537 26632537 6.5457999 6.5457999 Loop time of 0.990968 on 1 procs for 1000 steps with 4000 atoms Performance: 87.187 ns/day, 0.275 hours/ns, 1009.114 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51177 | 0.51177 | 0.51177 | 0.0 | 51.64 Neigh | 0.063338 | 0.063338 | 0.063338 | 0.0 | 6.39 Comm | 0.0302 | 0.0302 | 0.0302 | 0.0 | 3.05 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33269 | 0.33269 | 0.33269 | 0.0 | 33.57 Other | | 0.05294 | | | 5.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 868 ave 868 max 868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2580 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2580 Ave neighs/atom = 0.645 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.637443392993, Press = 94.9496031134928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.36 | 6.36 | 6.36 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 163.13785 163.13785 0.14015138 0.14015138 315.33011 315.33011 26632537 26632537 6.5457999 6.5457999 30000 160.04856 160.04856 0.009909875 0.009909875 309.60563 309.60563 31331099 31331099 5.4571914 5.4571914 Loop time of 0.975226 on 1 procs for 1000 steps with 4000 atoms Performance: 88.595 ns/day, 0.271 hours/ns, 1025.403 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46409 | 0.46409 | 0.46409 | 0.0 | 47.59 Neigh | 0.088539 | 0.088539 | 0.088539 | 0.0 | 9.08 Comm | 0.010159 | 0.010159 | 0.010159 | 0.0 | 1.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37959 | 0.37959 | 0.37959 | 0.0 | 38.92 Other | | 0.03282 | | | 3.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 804 ave 804 max 804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2182 ave 2182 max 2182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2182 Ave neighs/atom = 0.5455 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.659094874165, Press = 91.4055647715773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.56 | 6.56 | 6.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 160.04856 160.04856 0.009909875 0.009909875 309.60563 309.60563 31331099 31331099 5.4571914 5.4571914 31000 161.43551 161.43551 0.043422374 0.043422374 312.22395 312.22395 36843160 36843160 4.6818313 4.6818313 Loop time of 1.15555 on 1 procs for 1000 steps with 4000 atoms Performance: 74.770 ns/day, 0.321 hours/ns, 865.390 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66503 | 0.66503 | 0.66503 | 0.0 | 57.55 Neigh | 0.15073 | 0.15073 | 0.15073 | 0.0 | 13.04 Comm | 0.0097597 | 0.0097597 | 0.0097597 | 0.0 | 0.84 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.31723 | 0.31723 | 0.31723 | 0.0 | 27.45 Other | | 0.01277 | | | 1.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 773 ave 773 max 773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1874 ave 1874 max 1874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1874 Ave neighs/atom = 0.4685 Neighbor list builds = 35 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.690366147974, Press = 88.0988584135694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.725 | 6.725 | 6.725 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 161.43551 161.43551 0.043422374 0.043422374 312.22395 312.22395 36843160 36843160 4.6818313 4.6818313 32000 161.53541 161.53541 0.03408288 0.03408288 312.43527 312.43527 43283602 43283602 3.9874863 3.9874863 Loop time of 1.03774 on 1 procs for 1000 steps with 4000 atoms Performance: 83.258 ns/day, 0.288 hours/ns, 963.633 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52005 | 0.52005 | 0.52005 | 0.0 | 50.11 Neigh | 0.11241 | 0.11241 | 0.11241 | 0.0 | 10.83 Comm | 0.011067 | 0.011067 | 0.011067 | 0.0 | 1.07 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36234 | 0.36234 | 0.36234 | 0.0 | 34.92 Other | | 0.03183 | | | 3.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1578 ave 1578 max 1578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1578 Ave neighs/atom = 0.3945 Neighbor list builds = 36 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.653384389593, Press = 85.0072232269961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.969 | 6.969 | 6.969 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 161.53541 161.53541 0.03408288 0.03408288 312.43527 312.43527 43283602 43283602 3.9874863 3.9874863 33000 162.19562 162.19562 0.060784051 0.060784051 313.66084 313.66084 50852925 50852925 3.4078617 3.4078617 Loop time of 0.998775 on 1 procs for 1000 steps with 4000 atoms Performance: 86.506 ns/day, 0.277 hours/ns, 1001.226 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40648 | 0.40648 | 0.40648 | 0.0 | 40.70 Neigh | 0.17727 | 0.17727 | 0.17727 | 0.0 | 17.75 Comm | 0.029231 | 0.029231 | 0.029231 | 0.0 | 2.93 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37372 | 0.37372 | 0.37372 | 0.0 | 37.42 Other | | 0.01205 | | | 1.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 685 ave 685 max 685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1394 ave 1394 max 1394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1394 Ave neighs/atom = 0.3485 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.671019100817, Press = 82.1133360876385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 162.19562 162.19562 0.060784051 0.060784051 313.66084 313.66084 50852925 50852925 3.4078617 3.4078617 34000 163.63677 163.63677 0.023822521 0.023822521 316.52035 316.52035 59731368 59731368 2.9268267 2.9268267 Loop time of 0.955183 on 1 procs for 1000 steps with 4000 atoms Performance: 90.454 ns/day, 0.265 hours/ns, 1046.920 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41761 | 0.41761 | 0.41761 | 0.0 | 43.72 Neigh | 0.098849 | 0.098849 | 0.098849 | 0.0 | 10.35 Comm | 0.0086937 | 0.0086937 | 0.0086937 | 0.0 | 0.91 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39802 | 0.39802 | 0.39802 | 0.0 | 41.67 Other | | 0.03198 | | | 3.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 618 ave 618 max 618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1226 ave 1226 max 1226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1226 Ave neighs/atom = 0.3065 Neighbor list builds = 38 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.699637280934, Press = 79.399613726676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.541 | 7.541 | 7.541 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 163.63677 163.63677 0.023822521 0.023822521 316.52035 316.52035 59731368 59731368 2.9268267 2.9268267 35000 163.31895 163.31895 0.01790961 0.01790961 315.91694 315.91694 70127333 70127333 2.4880943 2.4880943 Loop time of 0.992856 on 1 procs for 1000 steps with 4000 atoms Performance: 87.022 ns/day, 0.276 hours/ns, 1007.195 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40981 | 0.40981 | 0.40981 | 0.0 | 41.28 Neigh | 0.10845 | 0.10845 | 0.10845 | 0.0 | 10.92 Comm | 0.068598 | 0.068598 | 0.068598 | 0.0 | 6.91 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35391 | 0.35391 | 0.35391 | 0.0 | 35.65 Other | | 0.05206 | | | 5.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 574 ave 574 max 574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1102 ave 1102 max 1102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1102 Ave neighs/atom = 0.2755 Neighbor list builds = 40 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.707064502766, Press = 76.8505307610191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.872 | 7.872 | 7.872 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 163.31895 163.31895 0.01790961 0.01790961 315.91694 315.91694 70127333 70127333 2.4880943 2.4880943 36000 158.38991 158.38991 0.0012504382 0.0012504382 306.4136 306.4136 82294957 82294957 2.0558342 2.0558342 Loop time of 0.966931 on 1 procs for 1000 steps with 4000 atoms Performance: 89.355 ns/day, 0.269 hours/ns, 1034.200 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37138 | 0.37138 | 0.37138 | 0.0 | 38.41 Neigh | 0.1729 | 0.1729 | 0.1729 | 0.0 | 17.88 Comm | 0.01809 | 0.01809 | 0.01809 | 0.0 | 1.87 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.39288 | 0.39288 | 0.39288 | 0.0 | 40.63 Other | | 0.01164 | | | 1.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 543 ave 543 max 543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 882 ave 882 max 882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 882 Ave neighs/atom = 0.2205 Neighbor list builds = 42 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.70172839922, Press = 74.4525634247649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.235 | 8.235 | 8.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 158.38991 158.38991 0.0012504382 0.0012504382 306.4136 306.4136 82294957 82294957 2.0558342 2.0558342 37000 161.5985 161.5985 0.0071194323 0.0071194323 312.60947 312.60947 96463814 96463814 1.7895182 1.7895182 Loop time of 0.923471 on 1 procs for 1000 steps with 4000 atoms Performance: 93.560 ns/day, 0.257 hours/ns, 1082.871 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4558 | 0.4558 | 0.4558 | 0.0 | 49.36 Neigh | 0.22246 | 0.22246 | 0.22246 | 0.0 | 24.09 Comm | 0.0079727 | 0.0079727 | 0.0079727 | 0.0 | 0.86 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22539 | 0.22539 | 0.22539 | 0.0 | 24.41 Other | | 0.01181 | | | 1.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 520 ave 520 max 520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 722 ave 722 max 722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722 Ave neighs/atom = 0.1805 Neighbor list builds = 43 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.647330159866, Press = 72.193249235307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.735 | 8.735 | 8.735 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 161.5985 161.5985 0.0071194323 0.0071194323 312.60947 312.60947 96463814 96463814 1.7895182 1.7895182 38000 162.14686 162.14686 0.0065556496 0.0065556496 313.67141 313.67141 1.1312432e+08 1.1312432e+08 1.5311231 1.5311231 Loop time of 0.588724 on 1 procs for 1000 steps with 4000 atoms Performance: 146.758 ns/day, 0.164 hours/ns, 1698.588 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26374 | 0.26374 | 0.26374 | 0.0 | 44.80 Neigh | 0.1502 | 0.1502 | 0.1502 | 0.0 | 25.51 Comm | 0.0085299 | 0.0085299 | 0.0085299 | 0.0 | 1.45 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.15472 | 0.15472 | 0.15472 | 0.0 | 26.28 Other | | 0.0115 | | | 1.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 493 ave 493 max 493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 602 ave 602 max 602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 602 Ave neighs/atom = 0.1505 Neighbor list builds = 45 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.644445910833, Press = 70.062135151393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.528 | 9.528 | 9.528 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 162.14686 162.14686 0.0065556496 0.0065556496 313.67141 313.67141 1.1312432e+08 1.1312432e+08 1.5311231 1.5311231 39000 162.29584 162.29584 0.022794138 0.022794138 313.92822 313.92822 1.326449e+08 1.326449e+08 1.3071114 1.3071114 Loop time of 0.688196 on 1 procs for 1000 steps with 4000 atoms Performance: 125.546 ns/day, 0.191 hours/ns, 1453.075 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29517 | 0.29517 | 0.29517 | 0.0 | 42.89 Neigh | 0.13789 | 0.13789 | 0.13789 | 0.0 | 20.04 Comm | 0.0081518 | 0.0081518 | 0.0081518 | 0.0 | 1.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23546 | 0.23546 | 0.23546 | 0.0 | 34.21 Other | | 0.01149 | | | 1.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 472 ave 472 max 472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466 ave 466 max 466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466 Ave neighs/atom = 0.1165 Neighbor list builds = 48 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.66150042585, Press = 68.0489634389528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.903 | 9.903 | 9.903 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 162.29584 162.29584 0.022794138 0.022794138 313.92822 313.92822 1.326449e+08 1.326449e+08 1.3071114 1.3071114 40000 163.93416 163.93416 0.0016038953 0.0016038953 317.13864 317.13864 1.5541518e+08 1.5541518e+08 1.1266998 1.1266998 Loop time of 1.00405 on 1 procs for 1000 steps with 4000 atoms Performance: 86.052 ns/day, 0.279 hours/ns, 995.969 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34941 | 0.34941 | 0.34941 | 0.0 | 34.80 Neigh | 0.23696 | 0.23696 | 0.23696 | 0.0 | 23.60 Comm | 0.0081089 | 0.0081089 | 0.0081089 | 0.0 | 0.81 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37796 | 0.37796 | 0.37796 | 0.0 | 37.64 Other | | 0.03157 | | | 3.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 445 ave 445 max 445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 418 ave 418 max 418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418 Ave neighs/atom = 0.1045 Neighbor list builds = 50 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 155415181.154642 A^3 has become larger than 145722516.377902 A^3. Aborting calculation. Total wall time: 0:02:48