# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.147414512932301*${_u_distance} variable latticeconst_converted equal 3.147414512932301*1 lattice bcc ${latticeconst_converted} lattice bcc 3.1474145129323 Lattice spacing in x,y,z = 3.14741 3.14741 3.14741 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.4741 31.4741 31.4741) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000307083 secs variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_SmirnovaKuskinStarikov_2013_UMoXe__MO_679329885632_005 pair_coeff * * Mo mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31178.9746672538 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31178.9746672538/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31178.9746672538/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31178.9746672538/(1*1*${_u_distance}) variable V0_metal equal 31178.9746672538/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31178.9746672538*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31178.9746672538 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 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 = 8.1961 ghost atom cutoff = 8.1961 binsize = 4.09805, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.1961 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13782.995 -13782.995 -13858.742 -13858.742 293.15 293.15 31178.975 31178.975 2594.9291 2594.9291 1000 -13704.539 -13704.539 -13781.392 -13781.392 297.43019 297.43019 31268.447 31268.447 1408.0144 1408.0144 Loop time of 11.0484 on 1 procs for 1000 steps with 2000 atoms Performance: 7.820 ns/day, 3.069 hours/ns, 90.511 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.761 | 10.761 | 10.761 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091531 | 0.091531 | 0.091531 | 0.0 | 0.83 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.18369 | 0.18369 | 0.18369 | 0.0 | 1.66 Other | | 0.01195 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13704.539 -13704.539 -13781.392 -13781.392 297.43019 297.43019 31268.447 31268.447 1408.0144 1408.0144 2000 -13704.397 -13704.397 -13784.755 -13784.755 310.99264 310.99264 31266.22 31266.22 1396.1712 1396.1712 Loop time of 11.8204 on 1 procs for 1000 steps with 2000 atoms Performance: 7.309 ns/day, 3.283 hours/ns, 84.599 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.502 | 11.502 | 11.502 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10196 | 0.10196 | 0.10196 | 0.0 | 0.86 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20449 | 0.20449 | 0.20449 | 0.0 | 1.73 Other | | 0.01218 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307712 ave 307712 max 307712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307712 Ave neighs/atom = 153.856 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13704.397 -13704.397 -13784.755 -13784.755 310.99264 310.99264 31266.22 31266.22 1396.1712 1396.1712 3000 -13706.373 -13706.373 -13782.53 -13782.53 294.73625 294.73625 31300.552 31300.552 -2014.7682 -2014.7682 Loop time of 13.3998 on 1 procs for 1000 steps with 2000 atoms Performance: 6.448 ns/day, 3.722 hours/ns, 74.628 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.071 | 13.071 | 13.071 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092171 | 0.092171 | 0.092171 | 0.0 | 0.69 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.20474 | 0.20474 | 0.20474 | 0.0 | 1.53 Other | | 0.03207 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307872 ave 307872 max 307872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307872 Ave neighs/atom = 153.936 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13706.373 -13706.373 -13782.53 -13782.53 294.73625 294.73625 31300.552 31300.552 -2014.7682 -2014.7682 4000 -13703.228 -13703.228 -13786.096 -13786.096 320.70843 320.70843 31299.837 31299.837 -2003.8171 -2003.8171 Loop time of 10.5557 on 1 procs for 1000 steps with 2000 atoms Performance: 8.185 ns/day, 2.932 hours/ns, 94.736 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.303 | 10.303 | 10.303 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071767 | 0.071767 | 0.071767 | 0.0 | 0.68 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.14911 | 0.14911 | 0.14911 | 0.0 | 1.41 Other | | 0.03203 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306536 ave 306536 max 306536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306536 Ave neighs/atom = 153.268 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13703.228 -13703.228 -13786.096 -13786.096 320.70843 320.70843 31299.837 31299.837 -2003.8171 -2003.8171 5000 -13707.138 -13707.138 -13778.634 -13778.634 276.69888 276.69888 31302.086 31302.086 -1831.0316 -1831.0316 Loop time of 14.1103 on 1 procs for 1000 steps with 2000 atoms Performance: 6.123 ns/day, 3.920 hours/ns, 70.870 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.75 | 13.75 | 13.75 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073016 | 0.073016 | 0.073016 | 0.0 | 0.52 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.27465 | 0.27465 | 0.27465 | 0.0 | 1.95 Other | | 0.01214 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306886 ave 306886 max 306886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306886 Ave neighs/atom = 153.443 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 287.583318259132, Press = 184.63008324874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13707.138 -13707.138 -13778.634 -13778.634 276.69888 276.69888 31302.086 31302.086 -1831.0316 -1831.0316 6000 -13704.524 -13704.524 -13782.644 -13782.644 302.33377 302.33377 31271.369 31271.369 1262.2719 1262.2719 Loop time of 13.132 on 1 procs for 1000 steps with 2000 atoms Performance: 6.579 ns/day, 3.648 hours/ns, 76.150 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.845 | 12.845 | 12.845 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072372 | 0.072372 | 0.072372 | 0.0 | 0.55 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19272 | 0.19272 | 0.19272 | 0.0 | 1.47 Other | | 0.02214 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306614 ave 306614 max 306614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306614 Ave neighs/atom = 153.307 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 291.718787817778, Press = 4.23529106020526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13704.524 -13704.524 -13782.644 -13782.644 302.33377 302.33377 31271.369 31271.369 1262.2719 1262.2719 7000 -13707.234 -13707.234 -13780.995 -13780.995 285.46621 285.46621 31305.793 31305.793 -2497.1391 -2497.1391 Loop time of 14.6273 on 1 procs for 1000 steps with 2000 atoms Performance: 5.907 ns/day, 4.063 hours/ns, 68.365 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.365 | 14.365 | 14.365 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08198 | 0.08198 | 0.08198 | 0.0 | 0.56 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14784 | 0.14784 | 0.14784 | 0.0 | 1.01 Other | | 0.03212 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307690 ave 307690 max 307690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307690 Ave neighs/atom = 153.845 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.09556693116, Press = -20.6287119559232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13707.234 -13707.234 -13780.995 -13780.995 285.46621 285.46621 31305.793 31305.793 -2497.1391 -2497.1391 8000 -13704.362 -13704.362 -13781.653 -13781.653 299.12419 299.12419 31306.518 31306.518 -2645.9017 -2645.9017 Loop time of 15.1579 on 1 procs for 1000 steps with 2000 atoms Performance: 5.700 ns/day, 4.211 hours/ns, 65.972 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.804 | 14.804 | 14.804 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072783 | 0.072783 | 0.072783 | 0.0 | 0.48 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.26869 | 0.26869 | 0.26869 | 0.0 | 1.77 Other | | 0.01218 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306476 ave 306476 max 306476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306476 Ave neighs/atom = 153.238 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.217739070934, Press = -0.701496451948606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13704.362 -13704.362 -13781.653 -13781.653 299.12419 299.12419 31306.518 31306.518 -2645.9017 -2645.9017 9000 -13708.74 -13708.74 -13783.456 -13783.456 289.16034 289.16034 31287.167 31287.167 -975.86479 -975.86479 Loop time of 14.4902 on 1 procs for 1000 steps with 2000 atoms Performance: 5.963 ns/day, 4.025 hours/ns, 69.012 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.144 | 14.144 | 14.144 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11198 | 0.11198 | 0.11198 | 0.0 | 0.77 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18196 | 0.18196 | 0.18196 | 0.0 | 1.26 Other | | 0.05199 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306776 ave 306776 max 306776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306776 Ave neighs/atom = 153.388 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 291.850538258126, Press = 0.246173766014285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13708.74 -13708.74 -13783.456 -13783.456 289.16034 289.16034 31287.167 31287.167 -975.86479 -975.86479 10000 -13703.42 -13703.42 -13780.304 -13780.304 297.54821 297.54821 31273.273 31273.273 1295.9278 1295.9278 Loop time of 13.9 on 1 procs for 1000 steps with 2000 atoms Performance: 6.216 ns/day, 3.861 hours/ns, 71.943 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.559 | 13.559 | 13.559 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11194 | 0.11194 | 0.11194 | 0.0 | 0.81 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.17711 | 0.17711 | 0.17711 | 0.0 | 1.27 Other | | 0.05221 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307082 ave 307082 max 307082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307082 Ave neighs/atom = 153.541 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.843449942664, Press = 0.501666866758538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13703.42 -13703.42 -13780.304 -13780.304 297.54821 297.54821 31273.273 31273.273 1295.9278 1295.9278 11000 -13706.122 -13706.122 -13779.662 -13779.662 284.60774 284.60774 31248.157 31248.157 3612.2256 3612.2256 Loop time of 13.8834 on 1 procs for 1000 steps with 2000 atoms Performance: 6.223 ns/day, 3.857 hours/ns, 72.028 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.6 | 13.6 | 13.6 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1025 | 0.1025 | 0.1025 | 0.0 | 0.74 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12825 | 0.12825 | 0.12825 | 0.0 | 0.92 Other | | 0.0522 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307746 ave 307746 max 307746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307746 Ave neighs/atom = 153.873 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.027757982265, Press = -2.60640939697839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13706.122 -13706.122 -13779.662 -13779.662 284.60774 284.60774 31248.157 31248.157 3612.2256 3612.2256 12000 -13703.335 -13703.335 -13779.103 -13779.103 293.22654 293.22654 31245.522 31245.522 4213.1662 4213.1662 Loop time of 14.7682 on 1 procs for 1000 steps with 2000 atoms Performance: 5.850 ns/day, 4.102 hours/ns, 67.713 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.513 | 14.513 | 14.513 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071573 | 0.071573 | 0.071573 | 0.0 | 0.48 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17126 | 0.17126 | 0.17126 | 0.0 | 1.16 Other | | 0.01223 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308058 ave 308058 max 308058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308058 Ave neighs/atom = 154.029 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.314723083857, Press = -10.9982142890795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13703.335 -13703.335 -13779.103 -13779.103 293.22654 293.22654 31245.522 31245.522 4213.1662 4213.1662 13000 -13703.416 -13703.416 -13780.313 -13780.313 297.60277 297.60277 31281.755 31281.755 172.41931 172.41931 Loop time of 17.0486 on 1 procs for 1000 steps with 2000 atoms Performance: 5.068 ns/day, 4.736 hours/ns, 58.656 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.738 | 16.738 | 16.738 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072458 | 0.072458 | 0.072458 | 0.0 | 0.43 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18665 | 0.18665 | 0.18665 | 0.0 | 1.09 Other | | 0.05199 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308276 ave 308276 max 308276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308276 Ave neighs/atom = 154.138 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.288491044961, Press = -6.36554497364796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13703.416 -13703.416 -13780.313 -13780.313 297.60277 297.60277 31281.755 31281.755 172.41931 172.41931 14000 -13708.175 -13708.175 -13781.143 -13781.143 282.39508 282.39508 31288.66 31288.66 -889.93177 -889.93177 Loop time of 17.1829 on 1 procs for 1000 steps with 2000 atoms Performance: 5.028 ns/day, 4.773 hours/ns, 58.198 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.911 | 16.911 | 16.911 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092801 | 0.092801 | 0.092801 | 0.0 | 0.54 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16702 | 0.16702 | 0.16702 | 0.0 | 0.97 Other | | 0.01229 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307384 ave 307384 max 307384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307384 Ave neighs/atom = 153.692 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.392056591347, Press = -0.325173339803084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13708.175 -13708.175 -13781.143 -13781.143 282.39508 282.39508 31288.66 31288.66 -889.93177 -889.93177 15000 -13705.116 -13705.116 -13781.113 -13781.113 294.11762 294.11762 31287.109 31287.109 -421.25302 -421.25302 Loop time of 16.9511 on 1 procs for 1000 steps with 2000 atoms Performance: 5.097 ns/day, 4.709 hours/ns, 58.993 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.581 | 16.581 | 16.581 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092267 | 0.092267 | 0.092267 | 0.0 | 0.54 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.26572 | 0.26572 | 0.26572 | 0.0 | 1.57 Other | | 0.01192 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307382 ave 307382 max 307382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307382 Ave neighs/atom = 153.691 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.603520249404, Press = -1.69171038349313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13705.116 -13705.116 -13781.113 -13781.113 294.11762 294.11762 31287.109 31287.109 -421.25302 -421.25302 16000 -13704.234 -13704.234 -13780.081 -13780.081 293.53539 293.53539 31290.63 31290.63 -889.2057 -889.2057 Loop time of 17.0431 on 1 procs for 1000 steps with 2000 atoms Performance: 5.069 ns/day, 4.734 hours/ns, 58.675 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.791 | 16.791 | 16.791 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052338 | 0.052338 | 0.052338 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1677 | 0.1677 | 0.1677 | 0.0 | 0.98 Other | | 0.03221 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307128 ave 307128 max 307128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307128 Ave neighs/atom = 153.564 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.659313190365, Press = -1.86155669623288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13704.234 -13704.234 -13780.081 -13780.081 293.53539 293.53539 31290.63 31290.63 -889.2057 -889.2057 17000 -13707.331 -13707.331 -13782.248 -13782.248 289.9388 289.9388 31293.334 31293.334 -1471.2437 -1471.2437 Loop time of 17.034 on 1 procs for 1000 steps with 2000 atoms Performance: 5.072 ns/day, 4.732 hours/ns, 58.706 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.663 | 16.663 | 16.663 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07233 | 0.07233 | 0.07233 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28657 | 0.28657 | 0.28657 | 0.0 | 1.68 Other | | 0.01221 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307086 ave 307086 max 307086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307086 Ave neighs/atom = 153.543 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.643428616213, Press = 0.325834265616816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13707.331 -13707.331 -13782.248 -13782.248 289.9388 289.9388 31293.334 31293.334 -1471.2437 -1471.2437 18000 -13704.902 -13704.902 -13779.35 -13779.35 288.12191 288.12191 31314.069 31314.069 -3282.8798 -3282.8798 Loop time of 17.0776 on 1 procs for 1000 steps with 2000 atoms Performance: 5.059 ns/day, 4.744 hours/ns, 58.556 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.586 | 16.586 | 16.586 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1928 | 0.1928 | 0.1928 | 0.0 | 1.13 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.24711 | 0.24711 | 0.24711 | 0.0 | 1.45 Other | | 0.05214 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306884 ave 306884 max 306884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306884 Ave neighs/atom = 153.442 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.647921502476, Press = 1.27619324926718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13704.902 -13704.902 -13779.35 -13779.35 288.12191 288.12191 31314.069 31314.069 -3282.8798 -3282.8798 19000 -13706.175 -13706.175 -13780.397 -13780.397 287.24637 287.24637 31315.77 31315.77 -3645.4553 -3645.4553 Loop time of 16.4992 on 1 procs for 1000 steps with 2000 atoms Performance: 5.237 ns/day, 4.583 hours/ns, 60.609 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.137 | 16.137 | 16.137 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16273 | 0.16273 | 0.16273 | 0.0 | 0.99 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16684 | 0.16684 | 0.16684 | 0.0 | 1.01 Other | | 0.03217 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306244 ave 306244 max 306244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306244 Ave neighs/atom = 153.122 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.616619253558, Press = 5.50442864618574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13706.175 -13706.175 -13780.397 -13780.397 287.24637 287.24637 31315.77 31315.77 -3645.4553 -3645.4553 20000 -13706.389 -13706.389 -13782.345 -13782.345 293.95795 293.95795 31293.484 31293.484 -1401.7078 -1401.7078 Loop time of 16.2121 on 1 procs for 1000 steps with 2000 atoms Performance: 5.329 ns/day, 4.503 hours/ns, 61.683 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.799 | 15.799 | 15.799 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073144 | 0.073144 | 0.073144 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28782 | 0.28782 | 0.28782 | 0.0 | 1.78 Other | | 0.05228 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306390 ave 306390 max 306390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306390 Ave neighs/atom = 153.195 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.648963486689, Press = 3.26327799746234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13706.389 -13706.389 -13782.345 -13782.345 293.95795 293.95795 31293.484 31293.484 -1401.7078 -1401.7078 21000 -13703.14 -13703.14 -13781.56 -13781.56 303.49453 303.49453 31280.503 31280.503 187.30735 187.30735 Loop time of 15.1576 on 1 procs for 1000 steps with 2000 atoms Performance: 5.700 ns/day, 4.210 hours/ns, 65.974 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.776 | 14.776 | 14.776 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092395 | 0.092395 | 0.092395 | 0.0 | 0.61 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25718 | 0.25718 | 0.25718 | 0.0 | 1.70 Other | | 0.0323 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307170 ave 307170 max 307170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307170 Ave neighs/atom = 153.585 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.523054723822, Press = 0.234537163881658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13703.14 -13703.14 -13781.56 -13781.56 303.49453 303.49453 31280.503 31280.503 187.30735 187.30735 22000 -13705.136 -13705.136 -13782.298 -13782.298 298.62437 298.62437 31277.005 31277.005 501.44186 501.44186 Loop time of 15.1632 on 1 procs for 1000 steps with 2000 atoms Performance: 5.698 ns/day, 4.212 hours/ns, 65.949 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.738 | 14.738 | 14.738 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11255 | 0.11255 | 0.11255 | 0.0 | 0.74 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26 | 0.26 | 0.26 | 0.0 | 1.71 Other | | 0.05219 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307352 ave 307352 max 307352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307352 Ave neighs/atom = 153.676 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.549330273744, Press = -1.20584925124782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13705.136 -13705.136 -13782.298 -13782.298 298.62437 298.62437 31277.005 31277.005 501.44186 501.44186 23000 -13703.686 -13703.686 -13779.894 -13779.894 294.92938 294.92938 31299.358 31299.358 -1568.976 -1568.976 Loop time of 15.079 on 1 procs for 1000 steps with 2000 atoms Performance: 5.730 ns/day, 4.189 hours/ns, 66.317 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.827 | 14.827 | 14.827 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052417 | 0.052417 | 0.052417 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16763 | 0.16763 | 0.16763 | 0.0 | 1.11 Other | | 0.03218 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307586 ave 307586 max 307586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307586 Ave neighs/atom = 153.793 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.575547956624, Press = -2.63437845435858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13703.686 -13703.686 -13779.894 -13779.894 294.92938 294.92938 31299.358 31299.358 -1568.976 -1568.976 24000 -13706.968 -13706.968 -13782.812 -13782.812 293.52709 293.52709 31302.657 31302.657 -2395.5926 -2395.5926 Loop time of 14.942 on 1 procs for 1000 steps with 2000 atoms Performance: 5.782 ns/day, 4.151 hours/ns, 66.926 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.542 | 14.542 | 14.542 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072318 | 0.072318 | 0.072318 | 0.0 | 0.48 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29488 | 0.29488 | 0.29488 | 0.0 | 1.97 Other | | 0.03275 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306996 ave 306996 max 306996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306996 Ave neighs/atom = 153.498 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.592084605461, Press = 0.147791279659746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13706.968 -13706.968 -13782.812 -13782.812 293.52709 293.52709 31302.657 31302.657 -2395.5926 -2395.5926 25000 -13704.725 -13704.725 -13776.635 -13776.635 278.29819 278.29819 31284.191 31284.191 264.97996 264.97996 Loop time of 14.0888 on 1 procs for 1000 steps with 2000 atoms Performance: 6.133 ns/day, 3.914 hours/ns, 70.978 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.761 | 13.761 | 13.761 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092273 | 0.092273 | 0.092273 | 0.0 | 0.65 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.18329 | 0.18329 | 0.18329 | 0.0 | 1.30 Other | | 0.05191 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306858 ave 306858 max 306858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306858 Ave neighs/atom = 153.429 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.468819056428, Press = 0.964177270691126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13704.725 -13704.725 -13776.635 -13776.635 278.29819 278.29819 31284.191 31284.191 264.97996 264.97996 26000 -13708.171 -13708.171 -13782.544 -13782.544 287.8296 287.8296 31277.849 31277.849 350.74775 350.74775 Loop time of 14.0573 on 1 procs for 1000 steps with 2000 atoms Performance: 6.146 ns/day, 3.905 hours/ns, 71.138 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.787 | 13.787 | 13.787 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072335 | 0.072335 | 0.072335 | 0.0 | 0.51 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18615 | 0.18615 | 0.18615 | 0.0 | 1.32 Other | | 0.01214 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307282 ave 307282 max 307282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307282 Ave neighs/atom = 153.641 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.467453981175, Press = 2.64133866295109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13708.171 -13708.171 -13782.544 -13782.544 287.8296 287.8296 31277.849 31277.849 350.74775 350.74775 27000 -13705.637 -13705.637 -13782.768 -13782.768 298.50452 298.50452 31279.393 31279.393 97.836668 97.836668 Loop time of 13.8294 on 1 procs for 1000 steps with 2000 atoms Performance: 6.248 ns/day, 3.842 hours/ns, 72.310 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.619 | 13.619 | 13.619 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032216 | 0.032216 | 0.032216 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16584 | 0.16584 | 0.16584 | 0.0 | 1.20 Other | | 0.01214 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307596 ave 307596 max 307596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307596 Ave neighs/atom = 153.798 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.546304931262, Press = 0.845419332634936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13705.637 -13705.637 -13782.768 -13782.768 298.50452 298.50452 31279.393 31279.393 97.836668 97.836668 28000 -13699.995 -13699.995 -13778.541 -13778.541 303.98115 303.98115 31260.998 31260.998 2658.401 2658.401 Loop time of 13.9302 on 1 procs for 1000 steps with 2000 atoms Performance: 6.202 ns/day, 3.870 hours/ns, 71.786 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.534 | 13.534 | 13.534 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11224 | 0.11224 | 0.11224 | 0.0 | 0.81 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20677 | 0.20677 | 0.20677 | 0.0 | 1.48 Other | | 0.07669 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307374 ave 307374 max 307374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307374 Ave neighs/atom = 153.687 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.645498827451, Press = 1.00810708058443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13699.995 -13699.995 -13778.541 -13778.541 303.98115 303.98115 31260.998 31260.998 2658.401 2658.401 29000 -13706.118 -13706.118 -13780.08 -13780.08 286.24026 286.24026 31242.172 31242.172 4309.2078 4309.2078 Loop time of 13.2758 on 1 procs for 1000 steps with 2000 atoms Performance: 6.508 ns/day, 3.688 hours/ns, 75.325 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.995 | 12.995 | 12.995 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072071 | 0.072071 | 0.072071 | 0.0 | 0.54 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17679 | 0.17679 | 0.17679 | 0.0 | 1.33 Other | | 0.03215 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307914 ave 307914 max 307914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307914 Ave neighs/atom = 153.957 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.755036331173, Press = 0.122009565601788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13706.118 -13706.118 -13780.08 -13780.08 286.24026 286.24026 31242.172 31242.172 4309.2078 4309.2078 30000 -13701.471 -13701.471 -13778.893 -13778.893 299.62833 299.62833 31237.008 31237.008 5262.5863 5262.5863 Loop time of 12.6115 on 1 procs for 1000 steps with 2000 atoms Performance: 6.851 ns/day, 3.503 hours/ns, 79.292 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.321 | 12.321 | 12.321 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072233 | 0.072233 | 0.072233 | 0.0 | 0.57 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18669 | 0.18669 | 0.18669 | 0.0 | 1.48 Other | | 0.03207 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308498 ave 308498 max 308498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308498 Ave neighs/atom = 154.249 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.857836549797, Press = 1.14135425009599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13701.471 -13701.471 -13778.893 -13778.893 299.62833 299.62833 31237.008 31237.008 5262.5863 5262.5863 31000 -13705.251 -13705.251 -13781.299 -13781.299 294.31335 294.31335 31273.287 31273.287 961.03929 961.03929 Loop time of 13.189 on 1 procs for 1000 steps with 2000 atoms Performance: 6.551 ns/day, 3.664 hours/ns, 75.821 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.839 | 12.839 | 12.839 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092562 | 0.092562 | 0.092562 | 0.0 | 0.70 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.22512 | 0.22512 | 0.22512 | 0.0 | 1.71 Other | | 0.03219 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308616 ave 308616 max 308616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308616 Ave neighs/atom = 154.308 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.91804242663, Press = 0.0238699588912913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13705.251 -13705.251 -13781.299 -13781.299 294.31335 294.31335 31273.287 31273.287 961.03929 961.03929 32000 -13705.491 -13705.491 -13782.3 -13782.3 297.25895 297.25895 31265.063 31265.063 1771.3378 1771.3378 Loop time of 13.4209 on 1 procs for 1000 steps with 2000 atoms Performance: 6.438 ns/day, 3.728 hours/ns, 74.511 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.171 | 13.171 | 13.171 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072358 | 0.072358 | 0.072358 | 0.0 | 0.54 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16589 | 0.16589 | 0.16589 | 0.0 | 1.24 Other | | 0.01188 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307726 ave 307726 max 307726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307726 Ave neighs/atom = 153.863 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.936254850171, Press = -0.0567878855488776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13705.491 -13705.491 -13782.3 -13782.3 297.25895 297.25895 31265.063 31265.063 1771.3378 1771.3378 33000 -13706.183 -13706.183 -13780.569 -13780.569 287.882 287.882 31268.448 31268.448 1464.404 1464.404 Loop time of 13.5277 on 1 procs for 1000 steps with 2000 atoms Performance: 6.387 ns/day, 3.758 hours/ns, 73.923 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.234 | 13.234 | 13.234 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032244 | 0.032244 | 0.032244 | 0.0 | 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22868 | 0.22868 | 0.22868 | 0.0 | 1.69 Other | | 0.03233 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307670 ave 307670 max 307670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307670 Ave neighs/atom = 153.835 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.851937789493, Press = -0.589509183560796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13706.183 -13706.183 -13780.569 -13780.569 287.882 287.882 31268.448 31268.448 1464.404 1464.404 34000 -13706.048 -13706.048 -13782.805 -13782.805 297.05712 297.05712 31277.718 31277.718 409.66267 409.66267 Loop time of 13.7389 on 1 procs for 1000 steps with 2000 atoms Performance: 6.289 ns/day, 3.816 hours/ns, 72.786 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.367 | 13.367 | 13.367 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052673 | 0.052673 | 0.052673 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.30709 | 0.30709 | 0.30709 | 0.0 | 2.24 Other | | 0.0121 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307926 ave 307926 max 307926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307926 Ave neighs/atom = 153.963 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.817887842997, Press = -0.39007984267146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13706.048 -13706.048 -13782.805 -13782.805 297.05712 297.05712 31277.718 31277.718 409.66267 409.66267 35000 -13705.133 -13705.133 -13780.432 -13780.432 291.41455 291.41455 31308.885 31308.885 -2771.0561 -2771.0561 Loop time of 13.5745 on 1 procs for 1000 steps with 2000 atoms Performance: 6.365 ns/day, 3.771 hours/ns, 73.667 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.185 | 13.185 | 13.185 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092045 | 0.092045 | 0.092045 | 0.0 | 0.68 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28569 | 0.28569 | 0.28569 | 0.0 | 2.10 Other | | 0.01199 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307358 ave 307358 max 307358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307358 Ave neighs/atom = 153.679 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.748297185716, Press = -1.95591264620152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13705.133 -13705.133 -13780.432 -13780.432 291.41455 291.41455 31308.885 31308.885 -2771.0561 -2771.0561 36000 -13707.405 -13707.405 -13781.132 -13781.132 285.33172 285.33172 31313.997 31313.997 -3371.8041 -3371.8041 Loop time of 14.0869 on 1 procs for 1000 steps with 2000 atoms Performance: 6.133 ns/day, 3.913 hours/ns, 70.988 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.875 | 13.875 | 13.875 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052783 | 0.052783 | 0.052783 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14708 | 0.14708 | 0.14708 | 0.0 | 1.04 Other | | 0.01214 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306544 ave 306544 max 306544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306544 Ave neighs/atom = 153.272 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.789556745081, Press = -0.656332017136734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13707.405 -13707.405 -13781.132 -13781.132 285.33172 285.33172 31313.997 31313.997 -3371.8041 -3371.8041 37000 -13703.591 -13703.591 -13779.62 -13779.62 294.23856 294.23856 31303.434 31303.434 -2287.0015 -2287.0015 Loop time of 12.4555 on 1 procs for 1000 steps with 2000 atoms Performance: 6.937 ns/day, 3.460 hours/ns, 80.286 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.063 | 12.063 | 12.063 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10375 | 0.10375 | 0.10375 | 0.0 | 0.83 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.2001 | 0.2001 | 0.2001 | 0.0 | 1.61 Other | | 0.08863 | | | 0.71 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306608 ave 306608 max 306608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306608 Ave neighs/atom = 153.304 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.829538802127, Press = 0.309915226100761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13703.591 -13703.591 -13779.62 -13779.62 294.23856 294.23856 31303.434 31303.434 -2287.0015 -2287.0015 38000 -13706.624 -13706.624 -13780.282 -13780.282 285.06509 285.06509 31287.2 31287.2 -391.64468 -391.64468 Loop time of 13.3321 on 1 procs for 1000 steps with 2000 atoms Performance: 6.481 ns/day, 3.703 hours/ns, 75.007 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.011 | 13.011 | 13.011 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092537 | 0.092537 | 0.092537 | 0.0 | 0.69 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21676 | 0.21676 | 0.21676 | 0.0 | 1.63 Other | | 0.01205 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306628 ave 306628 max 306628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306628 Ave neighs/atom = 153.314 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.90403242819, Press = 1.33101398502836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13706.624 -13706.624 -13780.282 -13780.282 285.06509 285.06509 31287.2 31287.2 -391.64468 -391.64468 39000 -13701.306 -13701.306 -13777.898 -13777.898 296.41874 296.41874 31291.3 31291.3 -453.69965 -453.69965 Loop time of 12.8041 on 1 procs for 1000 steps with 2000 atoms Performance: 6.748 ns/day, 3.557 hours/ns, 78.100 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.513 | 12.513 | 12.513 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052295 | 0.052295 | 0.052295 | 0.0 | 0.41 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.20685 | 0.20685 | 0.20685 | 0.0 | 1.62 Other | | 0.03213 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307158 ave 307158 max 307158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307158 Ave neighs/atom = 153.579 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.922940550976, Press = 1.56030548442785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13701.306 -13701.306 -13777.898 -13777.898 296.41874 296.41874 31291.3 31291.3 -453.69965 -453.69965 40000 -13706.466 -13706.466 -13783.147 -13783.147 296.76264 296.76264 31288.746 31288.746 -943.56027 -943.56027 Loop time of 12.885 on 1 procs for 1000 steps with 2000 atoms Performance: 6.705 ns/day, 3.579 hours/ns, 77.610 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.634 | 12.634 | 12.634 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072479 | 0.072479 | 0.072479 | 0.0 | 0.56 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14639 | 0.14639 | 0.14639 | 0.0 | 1.14 Other | | 0.03203 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307016 ave 307016 max 307016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307016 Ave neighs/atom = 153.508 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.009738368001, Press = 2.29742594606641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13706.466 -13706.466 -13783.147 -13783.147 296.76264 296.76264 31288.746 31288.746 -943.56027 -943.56027 41000 -13703.736 -13703.736 -13780.923 -13780.923 298.72251 298.72251 31253.872 31253.872 3229.3265 3229.3265 Loop time of 13.0295 on 1 procs for 1000 steps with 2000 atoms Performance: 6.631 ns/day, 3.619 hours/ns, 76.749 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.742 | 12.742 | 12.742 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072484 | 0.072484 | 0.072484 | 0.0 | 0.56 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20256 | 0.20256 | 0.20256 | 0.0 | 1.55 Other | | 0.01199 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307354 ave 307354 max 307354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307354 Ave neighs/atom = 153.677 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.002897254896, Press = 2.25905506978158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13703.736 -13703.736 -13780.923 -13780.923 298.72251 298.72251 31253.872 31253.872 3229.3265 3229.3265 42000 -13706.03 -13706.03 -13780.088 -13780.088 286.61456 286.61456 31239.715 31239.715 4643.9883 4643.9883 Loop time of 13.5514 on 1 procs for 1000 steps with 2000 atoms Performance: 6.376 ns/day, 3.764 hours/ns, 73.793 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.08 | 13.08 | 13.08 | 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092183 | 0.092183 | 0.092183 | 0.0 | 0.68 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.34693 | 0.34693 | 0.34693 | 0.0 | 2.56 Other | | 0.03193 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308268 ave 308268 max 308268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308268 Ave neighs/atom = 154.134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.936544779656, Press = 1.3012502645068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13706.03 -13706.03 -13780.088 -13780.088 286.61456 286.61456 31239.715 31239.715 4643.9883 4643.9883 43000 -13706.407 -13706.407 -13781.384 -13781.384 290.16866 290.16866 31255.065 31255.065 2843.3811 2843.3811 Loop time of 13.287 on 1 procs for 1000 steps with 2000 atoms Performance: 6.503 ns/day, 3.691 hours/ns, 75.261 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.936 | 12.936 | 12.936 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072104 | 0.072104 | 0.072104 | 0.0 | 0.54 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.24697 | 0.24697 | 0.24697 | 0.0 | 1.86 Other | | 0.0321 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308762 ave 308762 max 308762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308762 Ave neighs/atom = 154.381 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.912998242523, Press = 0.561076925544716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13706.407 -13706.407 -13781.384 -13781.384 290.16866 290.16866 31255.065 31255.065 2843.3811 2843.3811 44000 -13704.704 -13704.704 -13781.675 -13781.675 297.88458 297.88458 31275.193 31275.193 874.3236 874.3236 Loop time of 13.1178 on 1 procs for 1000 steps with 2000 atoms Performance: 6.586 ns/day, 3.644 hours/ns, 76.232 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.806 | 12.806 | 12.806 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09234 | 0.09234 | 0.09234 | 0.0 | 0.70 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20714 | 0.20714 | 0.20714 | 0.0 | 1.58 Other | | 0.01207 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308386 ave 308386 max 308386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308386 Ave neighs/atom = 154.193 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.888872709903, Press = 0.810238262147292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13704.704 -13704.704 -13781.675 -13781.675 297.88458 297.88458 31275.193 31275.193 874.3236 874.3236 45000 -13704.736 -13704.736 -13779.698 -13779.698 290.10972 290.10972 31270.167 31270.167 1467.1771 1467.1771 Loop time of 12.4253 on 1 procs for 1000 steps with 2000 atoms Performance: 6.954 ns/day, 3.451 hours/ns, 80.481 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.144 | 12.144 | 12.144 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081873 | 0.081873 | 0.081873 | 0.0 | 0.66 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18742 | 0.18742 | 0.18742 | 0.0 | 1.51 Other | | 0.01196 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307480 ave 307480 max 307480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307480 Ave neighs/atom = 153.74 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.967355394218, Press = 0.628412383468685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13704.736 -13704.736 -13779.698 -13779.698 290.10972 290.10972 31270.167 31270.167 1467.1771 1467.1771 46000 -13707.87 -13707.87 -13783.619 -13783.619 293.15524 293.15524 31248.051 31248.051 3275.9734 3275.9734 Loop time of 12.6949 on 1 procs for 1000 steps with 2000 atoms Performance: 6.806 ns/day, 3.526 hours/ns, 78.772 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.413 | 12.413 | 12.413 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052292 | 0.052292 | 0.052292 | 0.0 | 0.41 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.177 | 0.177 | 0.177 | 0.0 | 1.39 Other | | 0.0526 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307634 ave 307634 max 307634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307634 Ave neighs/atom = 153.817 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.972115759046, Press = 0.688547334859005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13707.87 -13707.87 -13783.619 -13783.619 293.15524 293.15524 31248.051 31248.051 3275.9734 3275.9734 47000 -13705.731 -13705.731 -13779.674 -13779.674 286.16886 286.16886 31249.696 31249.696 3472.0246 3472.0246 Loop time of 12.0571 on 1 procs for 1000 steps with 2000 atoms Performance: 7.166 ns/day, 3.349 hours/ns, 82.939 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.816 | 11.816 | 11.816 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072055 | 0.072055 | 0.072055 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15665 | 0.15665 | 0.15665 | 0.0 | 1.30 Other | | 0.01207 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308346 ave 308346 max 308346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308346 Ave neighs/atom = 154.173 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.984871056833, Press = -0.699103863944395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13705.731 -13705.731 -13779.674 -13779.674 286.16886 286.16886 31249.696 31249.696 3472.0246 3472.0246 48000 -13702.443 -13702.443 -13777.794 -13777.794 291.61722 291.61722 31279.632 31279.632 764.70313 764.70313 Loop time of 11.658 on 1 procs for 1000 steps with 2000 atoms Performance: 7.411 ns/day, 3.238 hours/ns, 85.778 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.388 | 11.388 | 11.388 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031676 | 0.031676 | 0.031676 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1864 | 0.1864 | 0.1864 | 0.0 | 1.60 Other | | 0.05202 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308324 ave 308324 max 308324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308324 Ave neighs/atom = 154.162 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.007019523392, Press = -0.838644601090135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13702.443 -13702.443 -13777.794 -13777.794 291.61722 291.61722 31279.632 31279.632 764.70313 764.70313 49000 -13706.296 -13706.296 -13781.701 -13781.701 291.82462 291.82462 31288.42 31288.42 -724.45308 -724.45308 Loop time of 11.2472 on 1 procs for 1000 steps with 2000 atoms Performance: 7.682 ns/day, 3.124 hours/ns, 88.911 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.977 | 10.977 | 10.977 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051964 | 0.051964 | 0.051964 | 0.0 | 0.46 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20626 | 0.20626 | 0.20626 | 0.0 | 1.83 Other | | 0.01196 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307386 ave 307386 max 307386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307386 Ave neighs/atom = 153.693 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.06295741097, Press = -0.372963114870731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13706.296 -13706.296 -13781.701 -13781.701 291.82462 291.82462 31288.42 31288.42 -724.45308 -724.45308 50000 -13703.703 -13703.703 -13780.211 -13780.211 296.09174 296.09174 31290.873 31290.873 -742.48708 -742.48708 Loop time of 11.2972 on 1 procs for 1000 steps with 2000 atoms Performance: 7.648 ns/day, 3.138 hours/ns, 88.518 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.987 | 10.987 | 10.987 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072268 | 0.072268 | 0.072268 | 0.0 | 0.64 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22627 | 0.22627 | 0.22627 | 0.0 | 2.00 Other | | 0.01203 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307088 ave 307088 max 307088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307088 Ave neighs/atom = 153.544 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.094868324861, Press = -0.550352685148157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13703.703 -13703.703 -13780.211 -13780.211 296.09174 296.09174 31290.873 31290.873 -742.48708 -742.48708 51000 -13709.58 -13709.58 -13783.507 -13783.507 286.10583 286.10583 31280.824 31280.824 -293.2981 -293.2981 Loop time of 11.2726 on 1 procs for 1000 steps with 2000 atoms Performance: 7.665 ns/day, 3.131 hours/ns, 88.711 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.942 | 10.942 | 10.942 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072077 | 0.072077 | 0.072077 | 0.0 | 0.64 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22664 | 0.22664 | 0.22664 | 0.0 | 2.01 Other | | 0.03214 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306952 ave 306952 max 306952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306952 Ave neighs/atom = 153.476 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.069385003563, Press = 0.264414823192864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13709.58 -13709.58 -13783.507 -13783.507 286.10583 286.10583 31280.824 31280.824 -293.2981 -293.2981 52000 -13705.015 -13705.015 -13781.832 -13781.832 297.28748 297.28748 31286.647 31286.647 -534.21556 -534.21556 Loop time of 10.2194 on 1 procs for 1000 steps with 2000 atoms Performance: 8.454 ns/day, 2.839 hours/ns, 97.853 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9607 | 9.9607 | 9.9607 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031536 | 0.031536 | 0.031536 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14512 | 0.14512 | 0.14512 | 0.0 | 1.42 Other | | 0.08204 | | | 0.80 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307434 ave 307434 max 307434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307434 Ave neighs/atom = 153.717 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.011244732291, Press = 0.372517927846863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13705.015 -13705.015 -13781.832 -13781.832 297.28748 297.28748 31286.647 31286.647 -534.21556 -534.21556 53000 -13709.31 -13709.31 -13784.637 -13784.637 291.52343 291.52343 31273.412 31273.412 478.7965 478.7965 Loop time of 9.55341 on 1 procs for 1000 steps with 2000 atoms Performance: 9.044 ns/day, 2.654 hours/ns, 104.675 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3044 | 9.3044 | 9.3044 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071364 | 0.071364 | 0.071364 | 0.0 | 0.75 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14569 | 0.14569 | 0.14569 | 0.0 | 1.52 Other | | 0.03192 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307132 ave 307132 max 307132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307132 Ave neighs/atom = 153.566 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 31282.4271506631 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0