# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.032988503575325*${_u_distance} variable latticeconst_converted equal 4.032988503575325*1 lattice fcc ${latticeconst_converted} lattice fcc 4.03298850357533 Lattice spacing in x,y,z = 4.03299 4.03299 4.03299 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.3299 40.3299 40.3299) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00101209 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 kim_interactions Al #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Al__MO_140175748626_004 pair_coeff * * Al #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 65596.5429674878 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65596.5429674878/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65596.5429674878/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 65596.5429674878/(1*1*${_u_distance}) variable V0_metal equal 65596.5429674878/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 65596.5429674878*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 65596.5429674878 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11562.806 -11562.806 -11693.662 -11693.662 253.15 253.15 65596.543 65596.543 2130.7349 2130.7349 1000 -11423.182 -11423.182 -11558.883 -11558.883 262.52248 262.52248 66227.071 66227.071 684.62599 684.62599 Loop time of 131.573 on 1 procs for 1000 steps with 4000 atoms Performance: 0.657 ns/day, 36.548 hours/ns, 7.600 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.91 | 130.91 | 130.91 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21091 | 0.21091 | 0.21091 | 0.0 | 0.16 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.3846 | 0.3846 | 0.3846 | 0.0 | 0.29 Other | | 0.07011 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.696e+06 ave 2.696e+06 max 2.696e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2696000 Ave neighs/atom = 674 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11423.182 -11423.182 -11558.883 -11558.883 262.52248 262.52248 66227.071 66227.071 684.62599 684.62599 2000 -11431.611 -11431.611 -11559.52 -11559.52 247.44732 247.44732 66290.46 66290.46 -192.34901 -192.34901 Loop time of 135.559 on 1 procs for 1000 steps with 4000 atoms Performance: 0.637 ns/day, 37.655 hours/ns, 7.377 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.79 | 134.79 | 134.79 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24245 | 0.24245 | 0.24245 | 0.0 | 0.18 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.49344 | 0.49344 | 0.49344 | 0.0 | 0.36 Other | | 0.03155 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.62434e+06 ave 2.62434e+06 max 2.62434e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2624344 Ave neighs/atom = 656.086 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11431.611 -11431.611 -11559.52 -11559.52 247.44732 247.44732 66290.46 66290.46 -192.34901 -192.34901 3000 -11430.407 -11430.407 -11560.198 -11560.198 251.09084 251.09084 66320.156 66320.156 -535.42999 -535.42999 Loop time of 163.355 on 1 procs for 1000 steps with 4000 atoms Performance: 0.529 ns/day, 45.376 hours/ns, 6.122 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.57 | 162.57 | 162.57 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26771 | 0.26771 | 0.26771 | 0.0 | 0.16 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.46712 | 0.46712 | 0.46712 | 0.0 | 0.29 Other | | 0.04677 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.62161e+06 ave 2.62161e+06 max 2.62161e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2621606 Ave neighs/atom = 655.402 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11430.407 -11430.407 -11560.198 -11560.198 251.09084 251.09084 66320.156 66320.156 -535.42999 -535.42999 4000 -11428.241 -11428.241 -11560.203 -11560.203 255.28925 255.28925 66297.188 66297.188 -214.47422 -214.47422 Loop time of 175.606 on 1 procs for 1000 steps with 4000 atoms Performance: 0.492 ns/day, 48.779 hours/ns, 5.695 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.76 | 174.76 | 174.76 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28058 | 0.28058 | 0.28058 | 0.0 | 0.16 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.46314 | 0.46314 | 0.46314 | 0.0 | 0.26 Other | | 0.0979 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61869e+06 ave 2.61869e+06 max 2.61869e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2618692 Ave neighs/atom = 654.673 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11428.241 -11428.241 -11560.203 -11560.203 255.28925 255.28925 66297.188 66297.188 -214.47422 -214.47422 5000 -11430.959 -11430.959 -11560.799 -11560.799 251.18319 251.18319 66258.887 66258.887 156.29528 156.29528 Loop time of 150.269 on 1 procs for 1000 steps with 4000 atoms Performance: 0.575 ns/day, 41.741 hours/ns, 6.655 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.52 | 149.52 | 149.52 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1781 | 0.1781 | 0.1781 | 0.0 | 0.12 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.4624 | 0.4624 | 0.4624 | 0.0 | 0.31 Other | | 0.1091 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.62173e+06 ave 2.62173e+06 max 2.62173e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2621730 Ave neighs/atom = 655.433 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.960334375308, Press = -269.155555610739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11430.959 -11430.959 -11560.799 -11560.799 251.18319 251.18319 66258.887 66258.887 156.29528 156.29528 6000 -11428.748 -11428.748 -11560.388 -11560.388 254.66575 254.66575 66200.739 66200.739 850.20859 850.20859 Loop time of 170.946 on 1 procs for 1000 steps with 4000 atoms Performance: 0.505 ns/day, 47.485 hours/ns, 5.850 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.06 | 170.06 | 170.06 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28299 | 0.28299 | 0.28299 | 0.0 | 0.17 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.53553 | 0.53553 | 0.53553 | 0.0 | 0.31 Other | | 0.07001 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.62287e+06 ave 2.62287e+06 max 2.62287e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2622874 Ave neighs/atom = 655.718 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.328310057702, Press = -19.5135147442266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11428.748 -11428.748 -11560.388 -11560.388 254.66575 254.66575 66200.739 66200.739 850.20859 850.20859 7000 -11429.882 -11429.882 -11560.266 -11560.266 252.23791 252.23791 66179.144 66179.144 1078.7292 1078.7292 Loop time of 158.564 on 1 procs for 1000 steps with 4000 atoms Performance: 0.545 ns/day, 44.045 hours/ns, 6.307 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.87 | 157.87 | 157.87 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15698 | 0.15698 | 0.15698 | 0.0 | 0.10 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47964 | 0.47964 | 0.47964 | 0.0 | 0.30 Other | | 0.05686 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.62564e+06 ave 2.62564e+06 max 2.62564e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2625644 Ave neighs/atom = 656.411 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.001981088701, Press = 8.28370980825926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11429.882 -11429.882 -11560.266 -11560.266 252.23791 252.23791 66179.144 66179.144 1078.7292 1078.7292 8000 -11430.59 -11430.59 -11562.68 -11562.68 255.53802 255.53802 66290.964 66290.964 -251.80258 -251.80258 Loop time of 171.715 on 1 procs for 1000 steps with 4000 atoms Performance: 0.503 ns/day, 47.699 hours/ns, 5.824 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.71 | 170.71 | 170.71 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24544 | 0.24544 | 0.24544 | 0.0 | 0.14 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.64737 | 0.64737 | 0.64737 | 0.0 | 0.38 Other | | 0.116 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.62613e+06 ave 2.62613e+06 max 2.62613e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2626130 Ave neighs/atom = 656.533 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.085155179241, Press = 4.90186024974619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11430.59 -11430.59 -11562.68 -11562.68 255.53802 255.53802 66290.964 66290.964 -251.80258 -251.80258 9000 -11428.595 -11428.595 -11562.196 -11562.196 258.4599 258.4599 66329.92 66329.92 -641.58604 -641.58604 Loop time of 169.355 on 1 procs for 1000 steps with 4000 atoms Performance: 0.510 ns/day, 47.043 hours/ns, 5.905 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.52 | 168.52 | 168.52 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27732 | 0.27732 | 0.27732 | 0.0 | 0.16 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.49174 | 0.49174 | 0.49174 | 0.0 | 0.29 Other | | 0.07019 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.62195e+06 ave 2.62195e+06 max 2.62195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2621946 Ave neighs/atom = 655.486 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.727308276784, Press = -2.4795708035818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11428.595 -11428.595 -11562.196 -11562.196 258.4599 258.4599 66329.92 66329.92 -641.58604 -641.58604 10000 -11430.01 -11430.01 -11560.137 -11560.137 251.73984 251.73984 66299.074 66299.074 -282.47038 -282.47038 Loop time of 155.378 on 1 procs for 1000 steps with 4000 atoms Performance: 0.556 ns/day, 43.161 hours/ns, 6.436 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.62 | 154.62 | 154.62 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22928 | 0.22928 | 0.22928 | 0.0 | 0.15 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.48389 | 0.48389 | 0.48389 | 0.0 | 0.31 Other | | 0.04409 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.62008e+06 ave 2.62008e+06 max 2.62008e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2620076 Ave neighs/atom = 655.019 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.668733016973, Press = -3.87899835487633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11430.01 -11430.01 -11560.137 -11560.137 251.73984 251.73984 66299.074 66299.074 -282.47038 -282.47038 11000 -11430.211 -11430.211 -11558.844 -11558.844 248.8495 248.8495 66281.948 66281.948 -38.380716 -38.380716 Loop time of 160.919 on 1 procs for 1000 steps with 4000 atoms Performance: 0.537 ns/day, 44.700 hours/ns, 6.214 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.15 | 160.15 | 160.15 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21282 | 0.21282 | 0.21282 | 0.0 | 0.13 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.4687 | 0.4687 | 0.4687 | 0.0 | 0.29 Other | | 0.08362 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.62127e+06 ave 2.62127e+06 max 2.62127e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2621266 Ave neighs/atom = 655.317 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.730931573301, Press = -2.65800292943641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11430.211 -11430.211 -11558.844 -11558.844 248.8495 248.8495 66281.948 66281.948 -38.380716 -38.380716 12000 -11429.949 -11429.949 -11560.848 -11560.848 253.23248 253.23248 66272.536 66272.536 9.929728 9.929728 Loop time of 161.762 on 1 procs for 1000 steps with 4000 atoms Performance: 0.534 ns/day, 44.934 hours/ns, 6.182 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.86 | 160.86 | 160.86 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30803 | 0.30803 | 0.30803 | 0.0 | 0.19 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.54504 | 0.54504 | 0.54504 | 0.0 | 0.34 Other | | 0.0474 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.62178e+06 ave 2.62178e+06 max 2.62178e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2621778 Ave neighs/atom = 655.444 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.043036751363, Press = -2.45958400631929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11429.949 -11429.949 -11560.848 -11560.848 253.23248 253.23248 66272.536 66272.536 9.929728 9.929728 13000 -11428.254 -11428.254 -11559.596 -11559.596 254.09118 254.09118 66271.255 66271.255 58.54663 58.54663 Loop time of 159.437 on 1 procs for 1000 steps with 4000 atoms Performance: 0.542 ns/day, 44.288 hours/ns, 6.272 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 158.79 | 158.79 | 158.79 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18678 | 0.18678 | 0.18678 | 0.0 | 0.12 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.41583 | 0.41583 | 0.41583 | 0.0 | 0.26 Other | | 0.04631 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.62275e+06 ave 2.62275e+06 max 2.62275e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2622750 Ave neighs/atom = 655.688 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.111916407448, Press = -1.57077141606685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11428.254 -11428.254 -11559.596 -11559.596 254.09118 254.09118 66271.255 66271.255 58.54663 58.54663 14000 -11430.471 -11430.471 -11559.08 -11559.08 248.80329 248.80329 66291.996 66291.996 -171.10779 -171.10779 Loop time of 166.275 on 1 procs for 1000 steps with 4000 atoms Performance: 0.520 ns/day, 46.187 hours/ns, 6.014 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 165.46 | 165.46 | 165.46 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31355 | 0.31355 | 0.31355 | 0.0 | 0.19 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.43031 | 0.43031 | 0.43031 | 0.0 | 0.26 Other | | 0.07314 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.62195e+06 ave 2.62195e+06 max 2.62195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2621952 Ave neighs/atom = 655.488 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.30254479122, Press = -1.72405942457689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11430.471 -11430.471 -11559.08 -11559.08 248.80329 248.80329 66291.996 66291.996 -171.10779 -171.10779 15000 -11427.828 -11427.828 -11561.989 -11561.989 259.54359 259.54359 66299.154 66299.154 -292.02571 -292.02571 Loop time of 172.094 on 1 procs for 1000 steps with 4000 atoms Performance: 0.502 ns/day, 47.804 hours/ns, 5.811 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 171.22 | 171.22 | 171.22 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25403 | 0.25403 | 0.25403 | 0.0 | 0.15 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.52001 | 0.52001 | 0.52001 | 0.0 | 0.30 Other | | 0.09935 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.62122e+06 ave 2.62122e+06 max 2.62122e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2621220 Ave neighs/atom = 655.305 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.240523460175, Press = -3.17728489173751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11427.828 -11427.828 -11561.989 -11561.989 259.54359 259.54359 66299.154 66299.154 -292.02571 -292.02571 16000 -11433.053 -11433.053 -11563.325 -11563.325 252.01997 252.01997 66217.856 66217.856 517.59668 517.59668 Loop time of 157.772 on 1 procs for 1000 steps with 4000 atoms Performance: 0.548 ns/day, 43.825 hours/ns, 6.338 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.9 | 156.9 | 156.9 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30544 | 0.30544 | 0.30544 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.53257 | 0.53257 | 0.53257 | 0.0 | 0.34 Other | | 0.03802 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.62148e+06 ave 2.62148e+06 max 2.62148e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2621476 Ave neighs/atom = 655.369 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.132232936879, Press = -3.17212107092971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11433.053 -11433.053 -11563.325 -11563.325 252.01997 252.01997 66217.856 66217.856 517.59668 517.59668 17000 -11431.876 -11431.876 -11562.508 -11562.508 252.71633 252.71633 66163.966 66163.966 1158.3775 1158.3775 Loop time of 164.419 on 1 procs for 1000 steps with 4000 atoms Performance: 0.525 ns/day, 45.672 hours/ns, 6.082 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.54 | 163.54 | 163.54 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22999 | 0.22999 | 0.22999 | 0.0 | 0.14 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.55052 | 0.55052 | 0.55052 | 0.0 | 0.33 Other | | 0.09784 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.62498e+06 ave 2.62498e+06 max 2.62498e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2624976 Ave neighs/atom = 656.244 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.134253641237, Press = -0.762719974546157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11431.876 -11431.876 -11562.508 -11562.508 252.71633 252.71633 66163.966 66163.966 1158.3775 1158.3775 18000 -11428.889 -11428.889 -11559.096 -11559.096 251.89403 251.89403 66238.208 66238.208 470.62609 470.62609 Loop time of 143.355 on 1 procs for 1000 steps with 4000 atoms Performance: 0.603 ns/day, 39.821 hours/ns, 6.976 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.51 | 142.51 | 142.51 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26237 | 0.26237 | 0.26237 | 0.0 | 0.18 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.52542 | 0.52542 | 0.52542 | 0.0 | 0.37 Other | | 0.05793 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.62784e+06 ave 2.62784e+06 max 2.62784e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2627836 Ave neighs/atom = 656.959 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.099806432597, Press = 1.31699335301554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11428.889 -11428.889 -11559.096 -11559.096 251.89403 251.89403 66238.208 66238.208 470.62609 470.62609 19000 -11430.405 -11430.405 -11559.878 -11559.878 250.47277 250.47277 66298.426 66298.426 -269.93224 -269.93224 Loop time of 152.73 on 1 procs for 1000 steps with 4000 atoms Performance: 0.566 ns/day, 42.425 hours/ns, 6.548 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.06 | 152.06 | 152.06 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17468 | 0.17468 | 0.17468 | 0.0 | 0.11 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.00 Modify | 0.44354 | 0.44354 | 0.44354 | 0.0 | 0.29 Other | | 0.05117 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.6234e+06 ave 2.6234e+06 max 2.6234e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2623398 Ave neighs/atom = 655.85 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.119518445158, Press = -0.301829075584643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11430.405 -11430.405 -11559.878 -11559.878 250.47277 250.47277 66298.426 66298.426 -269.93224 -269.93224 20000 -11425.626 -11425.626 -11558.358 -11558.358 256.77855 256.77855 66321.617 66321.617 -405.54414 -405.54414 Loop time of 139.842 on 1 procs for 1000 steps with 4000 atoms Performance: 0.618 ns/day, 38.845 hours/ns, 7.151 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.01 | 139.01 | 139.01 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25312 | 0.25312 | 0.25312 | 0.0 | 0.18 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.44677 | 0.44677 | 0.44677 | 0.0 | 0.32 Other | | 0.131 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.62072e+06 ave 2.62072e+06 max 2.62072e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2620720 Ave neighs/atom = 655.18 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.187055960927, Press = -1.25413904344604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11425.626 -11425.626 -11558.358 -11558.358 256.77855 256.77855 66321.617 66321.617 -405.54414 -405.54414 21000 -11431.545 -11431.545 -11562.61 -11562.61 253.55342 253.55342 66295.653 66295.653 -325.23407 -325.23407 Loop time of 143.95 on 1 procs for 1000 steps with 4000 atoms Performance: 0.600 ns/day, 39.986 hours/ns, 6.947 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.23 | 143.23 | 143.23 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25582 | 0.25582 | 0.25582 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38726 | 0.38726 | 0.38726 | 0.0 | 0.27 Other | | 0.07228 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61953e+06 ave 2.61953e+06 max 2.61953e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2619534 Ave neighs/atom = 654.884 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.103158920458, Press = -1.78759705890024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11431.545 -11431.545 -11562.61 -11562.61 253.55342 253.55342 66295.653 66295.653 -325.23407 -325.23407 22000 -11429.356 -11429.356 -11560.497 -11560.497 253.70089 253.70089 66241.276 66241.276 374.24371 374.24371 Loop time of 134.628 on 1 procs for 1000 steps with 4000 atoms Performance: 0.642 ns/day, 37.397 hours/ns, 7.428 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.91 | 133.91 | 133.91 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23034 | 0.23034 | 0.23034 | 0.0 | 0.17 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.41517 | 0.41517 | 0.41517 | 0.0 | 0.31 Other | | 0.07705 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.62143e+06 ave 2.62143e+06 max 2.62143e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2621432 Ave neighs/atom = 655.358 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.094097005011, Press = -2.85653731185941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11429.356 -11429.356 -11560.497 -11560.497 253.70089 253.70089 66241.276 66241.276 374.24371 374.24371 23000 -11432.417 -11432.417 -11563.665 -11563.665 253.90869 253.90869 66133.755 66133.755 1451.6758 1451.6758 Loop time of 132.178 on 1 procs for 1000 steps with 4000 atoms Performance: 0.654 ns/day, 36.716 hours/ns, 7.566 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.52 | 131.52 | 131.52 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25379 | 0.25379 | 0.25379 | 0.0 | 0.19 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.37026 | 0.37026 | 0.37026 | 0.0 | 0.28 Other | | 0.03334 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.62366e+06 ave 2.62366e+06 max 2.62366e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2623660 Ave neighs/atom = 655.915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.999193804714, Press = -1.40455814027074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11432.417 -11432.417 -11563.665 -11563.665 253.90869 253.90869 66133.755 66133.755 1451.6758 1451.6758 24000 -11428.803 -11428.803 -11561.205 -11561.205 256.14106 256.14106 66202.691 66202.691 817.65189 817.65189 Loop time of 118.293 on 1 procs for 1000 steps with 4000 atoms Performance: 0.730 ns/day, 32.859 hours/ns, 8.454 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.7 | 117.7 | 117.7 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22192 | 0.22192 | 0.22192 | 0.0 | 0.19 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.34112 | 0.34112 | 0.34112 | 0.0 | 0.29 Other | | 0.03331 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.62843e+06 ave 2.62843e+06 max 2.62843e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2628426 Ave neighs/atom = 657.106 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.991198060466, Press = 0.485985670851494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11428.803 -11428.803 -11561.205 -11561.205 256.14106 256.14106 66202.691 66202.691 817.65189 817.65189 25000 -11433.463 -11433.463 -11560.98 -11560.98 246.69017 246.69017 66272.178 66272.178 -52.23557 -52.23557 Loop time of 115.544 on 1 procs for 1000 steps with 4000 atoms Performance: 0.748 ns/day, 32.096 hours/ns, 8.655 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115 | 115 | 115 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13352 | 0.13352 | 0.13352 | 0.0 | 0.12 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.34772 | 0.34772 | 0.34772 | 0.0 | 0.30 Other | | 0.06438 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.62561e+06 ave 2.62561e+06 max 2.62561e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2625608 Ave neighs/atom = 656.402 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.8907531218, Press = 0.638093630310331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11433.463 -11433.463 -11560.98 -11560.98 246.69017 246.69017 66272.178 66272.178 -52.23557 -52.23557 26000 -11427.008 -11427.008 -11559.078 -11559.078 255.49933 255.49933 66336.924 66336.924 -598.1023 -598.1023 Loop time of 99.6088 on 1 procs for 1000 steps with 4000 atoms Performance: 0.867 ns/day, 27.669 hours/ns, 10.039 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.155 | 99.155 | 99.155 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15032 | 0.15032 | 0.15032 | 0.0 | 0.15 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.27252 | 0.27252 | 0.27252 | 0.0 | 0.27 Other | | 0.03113 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.62315e+06 ave 2.62315e+06 max 2.62315e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2623154 Ave neighs/atom = 655.788 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.861897093727, Press = -0.293698302800118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11427.008 -11427.008 -11559.078 -11559.078 255.49933 255.49933 66336.924 66336.924 -598.1023 -598.1023 27000 -11431.613 -11431.613 -11560.829 -11560.829 249.97853 249.97853 66312.733 66312.733 -474.78251 -474.78251 Loop time of 107.937 on 1 procs for 1000 steps with 4000 atoms Performance: 0.800 ns/day, 29.983 hours/ns, 9.265 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.34 | 107.34 | 107.34 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19371 | 0.19371 | 0.19371 | 0.0 | 0.18 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.30428 | 0.30428 | 0.30428 | 0.0 | 0.28 Other | | 0.0975 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61935e+06 ave 2.61935e+06 max 2.61935e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2619346 Ave neighs/atom = 654.837 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.879238827242, Press = -1.10411395667063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11431.613 -11431.613 -11560.829 -11560.829 249.97853 249.97853 66312.733 66312.733 -474.78251 -474.78251 28000 -11428.091 -11428.091 -11561.237 -11561.237 257.5812 257.5812 66284.353 66284.353 -98.927895 -98.927895 Loop time of 111.49 on 1 procs for 1000 steps with 4000 atoms Performance: 0.775 ns/day, 30.970 hours/ns, 8.969 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.9 | 110.9 | 110.9 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21869 | 0.21869 | 0.21869 | 0.0 | 0.20 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.31222 | 0.31222 | 0.31222 | 0.0 | 0.28 Other | | 0.06178 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.6207e+06 ave 2.6207e+06 max 2.6207e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2620704 Ave neighs/atom = 655.176 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.89307869959, Press = -1.11413013842779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11428.091 -11428.091 -11561.237 -11561.237 257.5812 257.5812 66284.353 66284.353 -98.927895 -98.927895 29000 -11426.115 -11426.115 -11559.422 -11559.422 257.88996 257.88996 66276.399 66276.399 74.551462 74.551462 Loop time of 114.838 on 1 procs for 1000 steps with 4000 atoms Performance: 0.752 ns/day, 31.899 hours/ns, 8.708 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.25 | 114.25 | 114.25 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21251 | 0.21251 | 0.21251 | 0.0 | 0.19 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.34235 | 0.34235 | 0.34235 | 0.0 | 0.30 Other | | 0.03649 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.62217e+06 ave 2.62217e+06 max 2.62217e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2622170 Ave neighs/atom = 655.543 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.900355479218, Press = -0.806468337242504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11426.115 -11426.115 -11559.422 -11559.422 257.88996 257.88996 66276.399 66276.399 74.551462 74.551462 30000 -11432.534 -11432.534 -11560.61 -11560.61 247.77247 247.77247 66243.409 66243.409 294.88206 294.88206 Loop time of 90.9366 on 1 procs for 1000 steps with 4000 atoms Performance: 0.950 ns/day, 25.260 hours/ns, 10.997 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.374 | 90.374 | 90.374 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1342 | 0.1342 | 0.1342 | 0.0 | 0.15 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.38446 | 0.38446 | 0.38446 | 0.0 | 0.42 Other | | 0.04372 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.62264e+06 ave 2.62264e+06 max 2.62264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2622644 Ave neighs/atom = 655.661 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.903409827999, Press = -0.602147437081308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11432.534 -11432.534 -11560.61 -11560.61 247.77247 247.77247 66243.409 66243.409 294.88206 294.88206 31000 -11430.388 -11430.388 -11559.22 -11559.22 249.23472 249.23472 66260.21 66260.21 202.43414 202.43414 Loop time of 87.7337 on 1 procs for 1000 steps with 4000 atoms Performance: 0.985 ns/day, 24.370 hours/ns, 11.398 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.305 | 87.305 | 87.305 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13014 | 0.13014 | 0.13014 | 0.0 | 0.15 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.26662 | 0.26662 | 0.26662 | 0.0 | 0.30 Other | | 0.03162 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.62381e+06 ave 2.62381e+06 max 2.62381e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2623814 Ave neighs/atom = 655.953 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.900866310187, Press = -0.172866367520759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11430.388 -11430.388 -11559.22 -11559.22 249.23472 249.23472 66260.21 66260.21 202.43414 202.43414 32000 -11432.725 -11432.725 -11561.889 -11561.889 249.87713 249.87713 66315.985 66315.985 -531.8667 -531.8667 Loop time of 97.118 on 1 procs for 1000 steps with 4000 atoms Performance: 0.890 ns/day, 26.977 hours/ns, 10.297 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.689 | 96.689 | 96.689 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15529 | 0.15529 | 0.15529 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24232 | 0.24232 | 0.24232 | 0.0 | 0.25 Other | | 0.0317 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.62331e+06 ave 2.62331e+06 max 2.62331e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2623308 Ave neighs/atom = 655.827 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.874747315868, Press = -0.0359071149353904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11432.725 -11432.725 -11561.889 -11561.889 249.87713 249.87713 66315.985 66315.985 -531.8667 -531.8667 33000 -11426.51 -11426.51 -11557.8 -11557.8 253.98956 253.98956 66371.643 66371.643 -969.82437 -969.82437 Loop time of 88.8402 on 1 procs for 1000 steps with 4000 atoms Performance: 0.973 ns/day, 24.678 hours/ns, 11.256 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.395 | 88.395 | 88.395 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17524 | 0.17524 | 0.17524 | 0.0 | 0.20 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23987 | 0.23987 | 0.23987 | 0.0 | 0.27 Other | | 0.0303 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.62036e+06 ave 2.62036e+06 max 2.62036e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2620364 Ave neighs/atom = 655.091 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.897036762377, Press = -0.970776914108796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11426.51 -11426.51 -11557.8 -11557.8 253.98956 253.98956 66371.643 66371.643 -969.82437 -969.82437 34000 -11431.421 -11431.421 -11560.609 -11560.609 249.92316 249.92316 66299.574 66299.574 -315.69231 -315.69231 Loop time of 85.8544 on 1 procs for 1000 steps with 4000 atoms Performance: 1.006 ns/day, 23.848 hours/ns, 11.648 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.448 | 85.448 | 85.448 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12618 | 0.12618 | 0.12618 | 0.0 | 0.15 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.24932 | 0.24932 | 0.24932 | 0.0 | 0.29 Other | | 0.03059 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61764e+06 ave 2.61764e+06 max 2.61764e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2617644 Ave neighs/atom = 654.411 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.954026881193, Press = -1.63893038379096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -11431.421 -11431.421 -11560.609 -11560.609 249.92316 249.92316 66299.574 66299.574 -315.69231 -315.69231 35000 -11425.16 -11425.16 -11558.338 -11558.338 257.64269 257.64269 66246.368 66246.368 466.75739 466.75739 Loop time of 92.8071 on 1 procs for 1000 steps with 4000 atoms Performance: 0.931 ns/day, 25.780 hours/ns, 10.775 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.289 | 92.289 | 92.289 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18873 | 0.18873 | 0.18873 | 0.0 | 0.20 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.29831 | 0.29831 | 0.29831 | 0.0 | 0.32 Other | | 0.03122 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.62018e+06 ave 2.62018e+06 max 2.62018e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2620180 Ave neighs/atom = 655.045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.99927852812, Press = -1.15326477659929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -11425.16 -11425.16 -11558.338 -11558.338 257.64269 257.64269 66246.368 66246.368 466.75739 466.75739 36000 -11430.77 -11430.77 -11562.954 -11562.954 255.71849 255.71849 66229.428 66229.428 430.30307 430.30307 Loop time of 93.1536 on 1 procs for 1000 steps with 4000 atoms Performance: 0.928 ns/day, 25.876 hours/ns, 10.735 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.645 | 92.645 | 92.645 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13277 | 0.13277 | 0.13277 | 0.0 | 0.14 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.31791 | 0.31791 | 0.31791 | 0.0 | 0.34 Other | | 0.05763 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.62328e+06 ave 2.62328e+06 max 2.62328e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2623278 Ave neighs/atom = 655.819 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.054743835023, Press = -0.536517044705733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -11430.77 -11430.77 -11562.954 -11562.954 255.71849 255.71849 66229.428 66229.428 430.30307 430.30307 37000 -11429.123 -11429.123 -11560.444 -11560.444 254.0488 254.0488 66262.626 66262.626 138.38848 138.38848 Loop time of 86.7608 on 1 procs for 1000 steps with 4000 atoms Performance: 0.996 ns/day, 24.100 hours/ns, 11.526 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.358 | 86.358 | 86.358 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11364 | 0.11364 | 0.11364 | 0.0 | 0.13 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.25828 | 0.25828 | 0.25828 | 0.0 | 0.30 Other | | 0.03069 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.62458e+06 ave 2.62458e+06 max 2.62458e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2624582 Ave neighs/atom = 656.145 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.075835293995, Press = -0.296535180431981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -11429.123 -11429.123 -11560.444 -11560.444 254.0488 254.0488 66262.626 66262.626 138.38848 138.38848 38000 -11428.567 -11428.567 -11559.443 -11559.443 253.18843 253.18843 66287.201 66287.201 -100.11022 -100.11022 Loop time of 95.3114 on 1 procs for 1000 steps with 4000 atoms Performance: 0.907 ns/day, 26.475 hours/ns, 10.492 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.8 | 94.8 | 94.8 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1451 | 0.1451 | 0.1451 | 0.0 | 0.15 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.32159 | 0.32159 | 0.32159 | 0.0 | 0.34 Other | | 0.04463 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.62291e+06 ave 2.62291e+06 max 2.62291e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2622908 Ave neighs/atom = 655.727 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.065629165146, Press = -0.368563446324822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -11428.567 -11428.567 -11559.443 -11559.443 253.18843 253.18843 66287.201 66287.201 -100.11022 -100.11022 39000 -11433.023 -11433.023 -11558.755 -11558.755 243.23644 243.23644 66313.369 66313.369 -438.96015 -438.96015 Loop time of 121.407 on 1 procs for 1000 steps with 4000 atoms Performance: 0.712 ns/day, 33.724 hours/ns, 8.237 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.84 | 120.84 | 120.84 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17715 | 0.17715 | 0.17715 | 0.0 | 0.15 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.33214 | 0.33214 | 0.33214 | 0.0 | 0.27 Other | | 0.0619 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.6219e+06 ave 2.6219e+06 max 2.6219e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2621902 Ave neighs/atom = 655.476 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.05823322355, Press = -0.392681125735854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -11433.023 -11433.023 -11558.755 -11558.755 243.23644 243.23644 66313.369 66313.369 -438.96015 -438.96015 40000 -11429.274 -11429.274 -11561.46 -11561.46 255.72255 255.72255 66360.311 66360.311 -984.61092 -984.61092 Loop time of 136.533 on 1 procs for 1000 steps with 4000 atoms Performance: 0.633 ns/day, 37.926 hours/ns, 7.324 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.85 | 135.85 | 135.85 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2086 | 0.2086 | 0.2086 | 0.0 | 0.15 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.42214 | 0.42214 | 0.42214 | 0.0 | 0.31 Other | | 0.05196 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61988e+06 ave 2.61988e+06 max 2.61988e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2619884 Ave neighs/atom = 654.971 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.064657652359, Press = -1.15645178712845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -11429.274 -11429.274 -11561.46 -11561.46 255.72255 255.72255 66360.311 66360.311 -984.61092 -984.61092 41000 -11429.648 -11429.648 -11561.876 -11561.876 255.80392 255.80392 66272.152 66272.152 -9.370191 -9.370191 Loop time of 109.43 on 1 procs for 1000 steps with 4000 atoms Performance: 0.790 ns/day, 30.397 hours/ns, 9.138 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.8 | 108.8 | 108.8 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22184 | 0.22184 | 0.22184 | 0.0 | 0.20 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.37747 | 0.37747 | 0.37747 | 0.0 | 0.34 Other | | 0.03059 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61817e+06 ave 2.61817e+06 max 2.61817e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2618174 Ave neighs/atom = 654.543 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.065885864253, Press = -1.46324823033421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -11429.648 -11429.648 -11561.876 -11561.876 255.80392 255.80392 66272.152 66272.152 -9.370191 -9.370191 42000 -11430.001 -11430.001 -11560.176 -11560.176 251.83197 251.83197 66215.17 66215.17 655.51383 655.51383 Loop time of 107.665 on 1 procs for 1000 steps with 4000 atoms Performance: 0.802 ns/day, 29.907 hours/ns, 9.288 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.1 | 107.1 | 107.1 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19972 | 0.19972 | 0.19972 | 0.0 | 0.19 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.28918 | 0.28918 | 0.28918 | 0.0 | 0.27 Other | | 0.07519 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.62239e+06 ave 2.62239e+06 max 2.62239e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2622388 Ave neighs/atom = 655.597 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.070992147304, Press = -0.771207856960322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -11430.001 -11430.001 -11560.176 -11560.176 251.83197 251.83197 66215.17 66215.17 655.51383 655.51383 43000 -11435.659 -11435.659 -11562.193 -11562.193 244.78864 244.78864 66220.068 66220.068 451.78642 451.78642 Loop time of 101.986 on 1 procs for 1000 steps with 4000 atoms Performance: 0.847 ns/day, 28.330 hours/ns, 9.805 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.53 | 101.53 | 101.53 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1185 | 0.1185 | 0.1185 | 0.0 | 0.12 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.27473 | 0.27473 | 0.27473 | 0.0 | 0.27 Other | | 0.06399 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.62537e+06 ave 2.62537e+06 max 2.62537e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2625372 Ave neighs/atom = 656.343 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.019651164328, Press = -0.221210569240422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -11435.659 -11435.659 -11562.193 -11562.193 244.78864 244.78864 66220.068 66220.068 451.78642 451.78642 44000 -11429.326 -11429.326 -11559.176 -11559.176 251.20237 251.20237 66276.725 66276.725 19.394163 19.394163 Loop time of 111.813 on 1 procs for 1000 steps with 4000 atoms Performance: 0.773 ns/day, 31.059 hours/ns, 8.943 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.22 | 111.22 | 111.22 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21983 | 0.21983 | 0.21983 | 0.0 | 0.20 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.34079 | 0.34079 | 0.34079 | 0.0 | 0.30 Other | | 0.03062 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.62463e+06 ave 2.62463e+06 max 2.62463e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2624632 Ave neighs/atom = 656.158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.007196686833, Press = -0.296831357895122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -11429.326 -11429.326 -11559.176 -11559.176 251.20237 251.20237 66276.725 66276.725 19.394163 19.394163 45000 -11432.07 -11432.07 -11561.989 -11561.989 251.33613 251.33613 66274.623 66274.623 -71.926354 -71.926354 Loop time of 89.6973 on 1 procs for 1000 steps with 4000 atoms Performance: 0.963 ns/day, 24.916 hours/ns, 11.149 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.198 | 89.198 | 89.198 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16331 | 0.16331 | 0.16331 | 0.0 | 0.18 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.29158 | 0.29158 | 0.29158 | 0.0 | 0.33 Other | | 0.04405 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.6221e+06 ave 2.6221e+06 max 2.6221e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2622098 Ave neighs/atom = 655.524 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.01103936764, Press = -0.419438445248253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -11432.07 -11432.07 -11561.989 -11561.989 251.33613 251.33613 66274.623 66274.623 -71.926354 -71.926354 46000 -11427.792 -11427.792 -11559.352 -11559.352 254.51225 254.51225 66281.493 66281.493 -11.622754 -11.622754 Loop time of 95.0468 on 1 procs for 1000 steps with 4000 atoms Performance: 0.909 ns/day, 26.402 hours/ns, 10.521 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.58 | 94.58 | 94.58 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16115 | 0.16115 | 0.16115 | 0.0 | 0.17 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.274 | 0.274 | 0.274 | 0.0 | 0.29 Other | | 0.03139 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.62201e+06 ave 2.62201e+06 max 2.62201e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2622014 Ave neighs/atom = 655.504 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.013642646157, Press = -0.473034133097548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -11427.792 -11427.792 -11559.352 -11559.352 254.51225 254.51225 66281.493 66281.493 -11.622754 -11.622754 47000 -11429.59 -11429.59 -11558.424 -11558.424 249.23784 249.23784 66276.437 66276.437 49.608445 49.608445 Loop time of 96.8313 on 1 procs for 1000 steps with 4000 atoms Performance: 0.892 ns/day, 26.898 hours/ns, 10.327 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.318 | 96.318 | 96.318 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14485 | 0.14485 | 0.14485 | 0.0 | 0.15 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.29229 | 0.29229 | 0.29229 | 0.0 | 0.30 Other | | 0.07574 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.62114e+06 ave 2.62114e+06 max 2.62114e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2621144 Ave neighs/atom = 655.286 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.996176595961, Press = -0.486723765115783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -11429.59 -11429.59 -11558.424 -11558.424 249.23784 249.23784 66276.437 66276.437 49.608445 49.608445 48000 -11426.045 -11426.045 -11559.971 -11559.971 259.08766 259.08766 66296.231 66296.231 -166.69655 -166.69655 Loop time of 99.1996 on 1 procs for 1000 steps with 4000 atoms Performance: 0.871 ns/day, 27.555 hours/ns, 10.081 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.718 | 98.718 | 98.718 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18851 | 0.18851 | 0.18851 | 0.0 | 0.19 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.26164 | 0.26164 | 0.26164 | 0.0 | 0.26 Other | | 0.03103 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.62202e+06 ave 2.62202e+06 max 2.62202e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2622022 Ave neighs/atom = 655.505 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.989804035871, Press = -0.632822318128599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -11426.045 -11426.045 -11559.971 -11559.971 259.08766 259.08766 66296.231 66296.231 -166.69655 -166.69655 49000 -11431.021 -11431.021 -11558.465 -11558.465 246.5489 246.5489 66252.629 66252.629 267.15588 267.15588 Loop time of 100.772 on 1 procs for 1000 steps with 4000 atoms Performance: 0.857 ns/day, 27.992 hours/ns, 9.923 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.3 | 100.3 | 100.3 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13921 | 0.13921 | 0.13921 | 0.0 | 0.14 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.29874 | 0.29874 | 0.29874 | 0.0 | 0.30 Other | | 0.03081 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.62166e+06 ave 2.62166e+06 max 2.62166e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2621664 Ave neighs/atom = 655.416 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.988586025566, Press = -0.687527470370518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -11431.021 -11431.021 -11558.465 -11558.465 246.5489 246.5489 66252.629 66252.629 267.15588 267.15588 50000 -11433.717 -11433.717 -11563.1 -11563.1 250.30028 250.30028 66211.911 66211.911 582.59276 582.59276 Loop time of 86.2707 on 1 procs for 1000 steps with 4000 atoms Performance: 1.001 ns/day, 23.964 hours/ns, 11.591 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.856 | 85.856 | 85.856 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1443 | 0.1443 | 0.1443 | 0.0 | 0.17 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.23976 | 0.23976 | 0.23976 | 0.0 | 0.28 Other | | 0.03096 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.62253e+06 ave 2.62253e+06 max 2.62253e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2622532 Ave neighs/atom = 655.633 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.998088213325, Press = -0.569957135201778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -11433.717 -11433.717 -11563.1 -11563.1 250.30028 250.30028 66211.911 66211.911 582.59276 582.59276 51000 -11428.348 -11428.348 -11562.197 -11562.197 258.93909 258.93909 66207.296 66207.296 737.04915 737.04915 Loop time of 95.3929 on 1 procs for 1000 steps with 4000 atoms Performance: 0.906 ns/day, 26.498 hours/ns, 10.483 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.92 | 94.92 | 94.92 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1459 | 0.1459 | 0.1459 | 0.0 | 0.15 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.29639 | 0.29639 | 0.29639 | 0.0 | 0.31 Other | | 0.03108 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.62546e+06 ave 2.62546e+06 max 2.62546e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2625456 Ave neighs/atom = 656.364 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 66274.1777768322 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0