# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.639085099101067*${_u_distance} variable latticeconst_converted equal 3.639085099101067*1 lattice fcc ${latticeconst_converted} lattice fcc 3.63908509910107 Lattice spacing in x,y,z = 3.63909 3.63909 3.63909 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.3909 36.3909 36.3909) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000478983 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_MendelevSordeletKramer_2007_CuZr__MO_120596890176_005 pair_coeff * * Cu mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 48192.1869268995 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 48192.1869268995/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 48192.1869268995/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 48192.1869268995/(1*1*${_u_distance}) variable V0_metal equal 48192.1869268995/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 48192.1869268995*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 48192.1869268995 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.671 | 8.671 | 8.671 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13001.609 -13001.609 -13132.465 -13132.465 253.15 253.15 48192.187 48192.187 2900.2855 2900.2855 1000 -12862.079 -12862.079 -12996.455 -12996.455 259.95837 259.95837 48525.909 48525.909 1996.7074 1996.7074 Loop time of 73.4825 on 1 procs for 1000 steps with 4000 atoms Performance: 1.176 ns/day, 20.412 hours/ns, 13.609 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 | 72.814 | 72.814 | 72.814 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20902 | 0.20902 | 0.20902 | 0.0 | 0.28 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.37543 | 0.37543 | 0.37543 | 0.0 | 0.51 Other | | 0.08424 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.28e+06 ave 1.28e+06 max 1.28e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1280000 Ave neighs/atom = 320 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -12862.079 -12862.079 -12996.455 -12996.455 259.95837 259.95837 48525.909 48525.909 1996.7074 1996.7074 2000 -12872.033 -12872.033 -12997.062 -12997.062 241.87731 241.87731 48633.58 48633.58 -1591.8855 -1591.8855 Loop time of 81.4336 on 1 procs for 1000 steps with 4000 atoms Performance: 1.061 ns/day, 22.620 hours/ns, 12.280 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.784 | 80.784 | 80.784 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12911 | 0.12911 | 0.12911 | 0.0 | 0.16 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.4776 | 0.4776 | 0.4776 | 0.0 | 0.59 Other | | 0.0433 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27947e+06 ave 1.27947e+06 max 1.27947e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279468 Ave neighs/atom = 319.867 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -12872.033 -12872.033 -12997.062 -12997.062 241.87731 241.87731 48633.58 48633.58 -1591.8855 -1591.8855 3000 -12868.047 -12868.047 -12991.927 -12991.927 239.65448 239.65448 48584.647 48584.647 221.33827 221.33827 Loop time of 83.8602 on 1 procs for 1000 steps with 4000 atoms Performance: 1.030 ns/day, 23.295 hours/ns, 11.925 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.071 | 83.071 | 83.071 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23905 | 0.23905 | 0.23905 | 0.0 | 0.29 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.50641 | 0.50641 | 0.50641 | 0.0 | 0.60 Other | | 0.04331 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27933e+06 ave 1.27933e+06 max 1.27933e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279328 Ave neighs/atom = 319.832 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -12868.047 -12868.047 -12991.927 -12991.927 239.65448 239.65448 48584.647 48584.647 221.33827 221.33827 4000 -12868.906 -12868.906 -13006.811 -13006.811 266.78683 266.78683 48579.615 48579.615 -460.097 -460.097 Loop time of 84.0029 on 1 procs for 1000 steps with 4000 atoms Performance: 1.029 ns/day, 23.334 hours/ns, 11.904 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.025 | 83.025 | 83.025 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20641 | 0.20641 | 0.20641 | 0.0 | 0.25 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.66793 | 0.66793 | 0.66793 | 0.0 | 0.80 Other | | 0.1035 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27926e+06 ave 1.27926e+06 max 1.27926e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279256 Ave neighs/atom = 319.814 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -12868.906 -12868.906 -13006.811 -13006.811 266.78683 266.78683 48579.615 48579.615 -460.097 -460.097 5000 -12870.311 -12870.311 -13005.156 -13005.156 260.86648 260.86648 48638.206 48638.206 -1886.2394 -1886.2394 Loop time of 84.91 on 1 procs for 1000 steps with 4000 atoms Performance: 1.018 ns/day, 23.586 hours/ns, 11.777 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.368 | 84.368 | 84.368 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14889 | 0.14889 | 0.14889 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33034 | 0.33034 | 0.33034 | 0.0 | 0.39 Other | | 0.06317 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27961e+06 ave 1.27961e+06 max 1.27961e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279614 Ave neighs/atom = 319.904 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 248.073737117972, Press = 460.887491315066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -12870.311 -12870.311 -13005.156 -13005.156 260.86648 260.86648 48638.206 48638.206 -1886.2394 -1886.2394 6000 -12866.9 -12866.9 -12996.349 -12996.349 250.42722 250.42722 48570.739 48570.739 391.92176 391.92176 Loop time of 79.514 on 1 procs for 1000 steps with 4000 atoms Performance: 1.087 ns/day, 22.087 hours/ns, 12.576 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.836 | 78.836 | 78.836 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10941 | 0.10941 | 0.10941 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44469 | 0.44469 | 0.44469 | 0.0 | 0.56 Other | | 0.1239 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27947e+06 ave 1.27947e+06 max 1.27947e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279466 Ave neighs/atom = 319.866 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.531388092991, Press = -16.4475772454222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -12866.9 -12866.9 -12996.349 -12996.349 250.42722 250.42722 48570.739 48570.739 391.92176 391.92176 7000 -12871.365 -12871.365 -12999.462 -12999.462 247.81358 247.81358 48543.269 48543.269 1086.2574 1086.2574 Loop time of 78.3516 on 1 procs for 1000 steps with 4000 atoms Performance: 1.103 ns/day, 21.764 hours/ns, 12.763 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.677 | 77.677 | 77.677 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19962 | 0.19962 | 0.19962 | 0.0 | 0.25 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.39135 | 0.39135 | 0.39135 | 0.0 | 0.50 Other | | 0.08334 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27937e+06 ave 1.27937e+06 max 1.27937e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279374 Ave neighs/atom = 319.844 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.893741351874, Press = 37.1367473319032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -12871.365 -12871.365 -12999.462 -12999.462 247.81358 247.81358 48543.269 48543.269 1086.2574 1086.2574 8000 -12867.516 -12867.516 -12997.476 -12997.476 251.41567 251.41567 48556.988 48556.988 789.61733 789.61733 Loop time of 77.8534 on 1 procs for 1000 steps with 4000 atoms Performance: 1.110 ns/day, 21.626 hours/ns, 12.845 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.012 | 77.012 | 77.012 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2091 | 0.2091 | 0.2091 | 0.0 | 0.27 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.58901 | 0.58901 | 0.58901 | 0.0 | 0.76 Other | | 0.04333 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27946e+06 ave 1.27946e+06 max 1.27946e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279456 Ave neighs/atom = 319.864 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.930240346539, Press = 29.3383207842073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -12867.516 -12867.516 -12997.476 -12997.476 251.41567 251.41567 48556.988 48556.988 789.61733 789.61733 9000 -12870.436 -12870.436 -12999.831 -12999.831 250.32339 250.32339 48585.023 48585.023 -293.07909 -293.07909 Loop time of 78.0276 on 1 procs for 1000 steps with 4000 atoms Performance: 1.107 ns/day, 21.674 hours/ns, 12.816 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.322 | 77.322 | 77.322 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16945 | 0.16945 | 0.16945 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47278 | 0.47278 | 0.47278 | 0.0 | 0.61 Other | | 0.06339 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27946e+06 ave 1.27946e+06 max 1.27946e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279456 Ave neighs/atom = 319.864 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.98214690731, Press = 15.2655882399685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -12870.436 -12870.436 -12999.831 -12999.831 250.32339 250.32339 48585.023 48585.023 -293.07909 -293.07909 10000 -12869.468 -12869.468 -12999.753 -12999.753 252.04367 252.04367 48607.791 48607.791 -856.63362 -856.63362 Loop time of 78.7084 on 1 procs for 1000 steps with 4000 atoms Performance: 1.098 ns/day, 21.863 hours/ns, 12.705 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.114 | 78.114 | 78.114 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24962 | 0.24962 | 0.24962 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32131 | 0.32131 | 0.32131 | 0.0 | 0.41 Other | | 0.02323 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2795e+06 ave 1.2795e+06 max 1.2795e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279498 Ave neighs/atom = 319.875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.24550176786, Press = 5.50240176396928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -12869.468 -12869.468 -12999.753 -12999.753 252.04367 252.04367 48607.791 48607.791 -856.63362 -856.63362 11000 -12867.063 -12867.063 -12997.69 -12997.69 252.70687 252.70687 48636.942 48636.942 -1471.3109 -1471.3109 Loop time of 78.7447 on 1 procs for 1000 steps with 4000 atoms Performance: 1.097 ns/day, 21.874 hours/ns, 12.699 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.059 | 78.059 | 78.059 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16886 | 0.16886 | 0.16886 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43425 | 0.43425 | 0.43425 | 0.0 | 0.55 Other | | 0.08306 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27941e+06 ave 1.27941e+06 max 1.27941e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279406 Ave neighs/atom = 319.851 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.265454009786, Press = 7.3093064252721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -12867.063 -12867.063 -12997.69 -12997.69 252.70687 252.70687 48636.942 48636.942 -1471.3109 -1471.3109 12000 -12868.698 -12868.698 -13001.512 -13001.512 256.93658 256.93658 48583.545 48583.545 -133.76117 -133.76117 Loop time of 76.3148 on 1 procs for 1000 steps with 4000 atoms Performance: 1.132 ns/day, 21.199 hours/ns, 13.104 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.637 | 75.637 | 75.637 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14863 | 0.14863 | 0.14863 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46569 | 0.46569 | 0.46569 | 0.0 | 0.61 Other | | 0.06339 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27926e+06 ave 1.27926e+06 max 1.27926e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279262 Ave neighs/atom = 319.815 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.324701719401, Press = 3.26420545446512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -12868.698 -12868.698 -13001.512 -13001.512 256.93658 256.93658 48583.545 48583.545 -133.76117 -133.76117 13000 -12869.235 -12869.235 -12997.615 -12997.615 248.35833 248.35833 48556.122 48556.122 790.97614 790.97614 Loop time of 74.8352 on 1 procs for 1000 steps with 4000 atoms Performance: 1.155 ns/day, 20.788 hours/ns, 13.363 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.051 | 74.051 | 74.051 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12851 | 0.12851 | 0.12851 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.51271 | 0.51271 | 0.51271 | 0.0 | 0.69 Other | | 0.1432 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27945e+06 ave 1.27945e+06 max 1.27945e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279452 Ave neighs/atom = 319.863 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.087543634197, Press = 9.37889042567918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -12869.235 -12869.235 -12997.615 -12997.615 248.35833 248.35833 48556.122 48556.122 790.97614 790.97614 14000 -12868.506 -12868.506 -13002.115 -13002.115 258.47428 258.47428 48615.154 48615.154 -1083.2864 -1083.2864 Loop time of 71.0234 on 1 procs for 1000 steps with 4000 atoms Performance: 1.217 ns/day, 19.729 hours/ns, 14.080 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.397 | 70.397 | 70.397 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16896 | 0.16896 | 0.16896 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33449 | 0.33449 | 0.33449 | 0.0 | 0.47 Other | | 0.1233 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27941e+06 ave 1.27941e+06 max 1.27941e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279408 Ave neighs/atom = 319.852 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.093841065691, Press = 10.1718935559262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -12868.506 -12868.506 -13002.115 -13002.115 258.47428 258.47428 48615.154 48615.154 -1083.2864 -1083.2864 15000 -12868.675 -12868.675 -12998.926 -12998.926 251.97958 251.97958 48636.477 48636.477 -1602.5198 -1602.5198 Loop time of 67.7973 on 1 procs for 1000 steps with 4000 atoms Performance: 1.274 ns/day, 18.833 hours/ns, 14.750 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.084 | 67.084 | 67.084 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2488 | 0.2488 | 0.2488 | 0.0 | 0.37 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36137 | 0.36137 | 0.36137 | 0.0 | 0.53 Other | | 0.1032 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27948e+06 ave 1.27948e+06 max 1.27948e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279480 Ave neighs/atom = 319.87 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.137675887306, Press = 3.31358478102749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -12868.675 -12868.675 -12998.926 -12998.926 251.97958 251.97958 48636.477 48636.477 -1602.5198 -1602.5198 16000 -12867.994 -12867.994 -13000.438 -13000.438 256.22174 256.22174 48611.134 48611.134 -1008.6249 -1008.6249 Loop time of 69.3159 on 1 procs for 1000 steps with 4000 atoms Performance: 1.246 ns/day, 19.254 hours/ns, 14.427 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.722 | 68.722 | 68.722 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16879 | 0.16879 | 0.16879 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40176 | 0.40176 | 0.40176 | 0.0 | 0.58 Other | | 0.02311 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27932e+06 ave 1.27932e+06 max 1.27932e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279320 Ave neighs/atom = 319.83 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.175511879638, Press = 3.44762718913295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -12867.994 -12867.994 -13000.438 -13000.438 256.22174 256.22174 48611.134 48611.134 -1008.6249 -1008.6249 17000 -12870.644 -12870.644 -13003.081 -13003.081 256.20947 256.20947 48603.039 48603.039 -899.63349 -899.63349 Loop time of 68.9973 on 1 procs for 1000 steps with 4000 atoms Performance: 1.252 ns/day, 19.166 hours/ns, 14.493 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.263 | 68.263 | 68.263 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19842 | 0.19842 | 0.19842 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.51311 | 0.51311 | 0.51311 | 0.0 | 0.74 Other | | 0.02303 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27936e+06 ave 1.27936e+06 max 1.27936e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279360 Ave neighs/atom = 319.84 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.329212000869, Press = 1.80942498822865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -12870.644 -12870.644 -13003.081 -13003.081 256.20947 256.20947 48603.039 48603.039 -899.63349 -899.63349 18000 -12867.59 -12867.59 -13000.086 -13000.086 256.32161 256.32161 48590.164 48590.164 -208.69326 -208.69326 Loop time of 63.0259 on 1 procs for 1000 steps with 4000 atoms Performance: 1.371 ns/day, 17.507 hours/ns, 15.867 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.462 | 62.462 | 62.462 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10947 | 0.10947 | 0.10947 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39141 | 0.39141 | 0.39141 | 0.0 | 0.62 Other | | 0.06312 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27946e+06 ave 1.27946e+06 max 1.27946e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279460 Ave neighs/atom = 319.865 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.298790259234, Press = -1.37907078363213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -12867.59 -12867.59 -13000.086 -13000.086 256.32161 256.32161 48590.164 48590.164 -208.69326 -208.69326 19000 -12871.966 -12871.966 -13000.588 -13000.588 248.82916 248.82916 48539.159 48539.159 1107.9701 1107.9701 Loop time of 65.0866 on 1 procs for 1000 steps with 4000 atoms Performance: 1.327 ns/day, 18.080 hours/ns, 15.364 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.404 | 64.404 | 64.404 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068547 | 0.068547 | 0.068547 | 0.0 | 0.11 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.56074 | 0.56074 | 0.56074 | 0.0 | 0.86 Other | | 0.05338 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2794e+06 ave 1.2794e+06 max 1.2794e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279398 Ave neighs/atom = 319.849 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.250785365009, Press = 3.44912658001588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -12871.966 -12871.966 -13000.588 -13000.588 248.82916 248.82916 48539.159 48539.159 1107.9701 1107.9701 20000 -12867.972 -12867.972 -12998.488 -12998.488 252.49184 252.49184 48589.776 48589.776 -220.49558 -220.49558 Loop time of 66.832 on 1 procs for 1000 steps with 4000 atoms Performance: 1.293 ns/day, 18.564 hours/ns, 14.963 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.151 | 66.151 | 66.151 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098841 | 0.098841 | 0.098841 | 0.0 | 0.15 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.47895 | 0.47895 | 0.47895 | 0.0 | 0.72 Other | | 0.1033 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2795e+06 ave 1.2795e+06 max 1.2795e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279496 Ave neighs/atom = 319.874 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.255288090741, Press = 3.97765952960459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -12867.972 -12867.972 -12998.488 -12998.488 252.49184 252.49184 48589.776 48589.776 -220.49558 -220.49558 21000 -12865.834 -12865.834 -12999.884 -12999.884 259.32739 259.32739 48552.594 48552.594 725.74266 725.74266 Loop time of 65.0779 on 1 procs for 1000 steps with 4000 atoms Performance: 1.328 ns/day, 18.077 hours/ns, 15.366 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.233 | 64.233 | 64.233 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20924 | 0.20924 | 0.20924 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.55229 | 0.55229 | 0.55229 | 0.0 | 0.85 Other | | 0.0835 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27935e+06 ave 1.27935e+06 max 1.27935e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279348 Ave neighs/atom = 319.837 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.219686471241, Press = 2.68850031894707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -12865.834 -12865.834 -12999.884 -12999.884 259.32739 259.32739 48552.594 48552.594 725.74266 725.74266 22000 -12870.653 -12870.653 -13001.672 -13001.672 253.46603 253.46603 48540.1 48540.1 835.38458 835.38458 Loop time of 60.77 on 1 procs for 1000 steps with 4000 atoms Performance: 1.422 ns/day, 16.881 hours/ns, 16.455 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.306 | 60.306 | 60.306 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12901 | 0.12901 | 0.12901 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27155 | 0.27155 | 0.27155 | 0.0 | 0.45 Other | | 0.06324 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27951e+06 ave 1.27951e+06 max 1.27951e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279506 Ave neighs/atom = 319.877 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.20623327752, Press = 3.41700760946267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -12870.653 -12870.653 -13001.672 -13001.672 253.46603 253.46603 48540.1 48540.1 835.38458 835.38458 23000 -12872.861 -12872.861 -13001.322 -13001.322 248.51699 248.51699 48589.297 48589.297 -630.06297 -630.06297 Loop time of 67.5303 on 1 procs for 1000 steps with 4000 atoms Performance: 1.279 ns/day, 18.758 hours/ns, 14.808 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.939 | 66.939 | 66.939 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13012 | 0.13012 | 0.13012 | 0.0 | 0.19 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.41722 | 0.41722 | 0.41722 | 0.0 | 0.62 Other | | 0.0439 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27955e+06 ave 1.27955e+06 max 1.27955e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279548 Ave neighs/atom = 319.887 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.174946006341, Press = 2.7234753260755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -12872.861 -12872.861 -13001.322 -13001.322 248.51699 248.51699 48589.297 48589.297 -630.06297 -630.06297 24000 -12867.169 -12867.169 -12996.621 -12996.621 250.4332 250.4332 48644.825 48644.825 -1730.6275 -1730.6275 Loop time of 67.1607 on 1 procs for 1000 steps with 4000 atoms Performance: 1.286 ns/day, 18.656 hours/ns, 14.890 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.619 | 66.619 | 66.619 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12583 | 0.12583 | 0.12583 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37277 | 0.37277 | 0.37277 | 0.0 | 0.56 Other | | 0.04339 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2795e+06 ave 1.2795e+06 max 1.2795e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279502 Ave neighs/atom = 319.875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.103851089586, Press = 1.92832726364236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -12867.169 -12867.169 -12996.621 -12996.621 250.4332 250.4332 48644.825 48644.825 -1730.6275 -1730.6275 25000 -12870.261 -12870.261 -12999.079 -12999.079 249.20802 249.20802 48646.07 48646.07 -1881.3459 -1881.3459 Loop time of 64.0065 on 1 procs for 1000 steps with 4000 atoms Performance: 1.350 ns/day, 17.780 hours/ns, 15.623 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.356 | 63.356 | 63.356 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19116 | 0.19116 | 0.19116 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41628 | 0.41628 | 0.41628 | 0.0 | 0.65 Other | | 0.04333 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27923e+06 ave 1.27923e+06 max 1.27923e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279228 Ave neighs/atom = 319.807 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.130205650965, Press = 0.880269741632763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -12870.261 -12870.261 -12999.079 -12999.079 249.20802 249.20802 48646.07 48646.07 -1881.3459 -1881.3459 26000 -12868.281 -12868.281 -12999.606 -12999.606 254.05677 254.05677 48594.623 48594.623 -531.97632 -531.97632 Loop time of 62.1659 on 1 procs for 1000 steps with 4000 atoms Performance: 1.390 ns/day, 17.268 hours/ns, 16.086 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.641 | 61.641 | 61.641 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18917 | 0.18917 | 0.18917 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29271 | 0.29271 | 0.29271 | 0.0 | 0.47 Other | | 0.04321 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27926e+06 ave 1.27926e+06 max 1.27926e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279262 Ave neighs/atom = 319.815 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 48577.7466156097 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0