# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.653579071164131*${_u_distance} variable latticeconst_converted equal 5.653579071164131*1 lattice fcc ${latticeconst_converted} lattice fcc 5.65357907116413 Lattice spacing in x,y,z = 5.65358 5.65358 5.65358 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (56.5358 56.5358 56.5358) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000357151 secs variable mass_converted equal 83.798*${_u_mass} variable mass_converted equal 83.798*1 # specify which KIM Model to use pair_style kim LJ_Shifted_Bernardes_1958LowCutoff_Kr__MO_995724792024_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Kr mass 1 ${mass_converted} mass 1 83.798 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 180705.100868827 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 180705.100868827/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 180705.100868827/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 180705.100868827/(1*1*${_u_distance}) variable V0_metal equal 180705.100868827/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 180705.100868827*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 180705.100868827 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 11.91 ghost atom cutoff = 11.91 binsize = 5.955, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.91 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -301.13077 -301.13077 -431.98687 -431.98687 253.15 253.15 180705.1 180705.1 773.46851 773.46851 1000 -158.09035 -158.09035 -280.58078 -280.58078 236.96604 236.96604 236724.4 236724.4 917.64171 917.64171 Loop time of 31.053 on 1 procs for 1000 steps with 4000 atoms Performance: 2.782 ns/day, 8.626 hours/ns, 32.203 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.562 | 29.562 | 29.562 | 0.0 | 95.20 Neigh | 0.63722 | 0.63722 | 0.63722 | 0.0 | 2.05 Comm | 0.20818 | 0.20818 | 0.20818 | 0.0 | 0.67 Output | 0.015993 | 0.015993 | 0.015993 | 0.0 | 0.05 Modify | 0.54208 | 0.54208 | 0.54208 | 0.0 | 1.75 Other | | 0.08803 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6449 ave 6449 max 6449 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: 482964 ave 482964 max 482964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 482964 Ave neighs/atom = 120.741 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.864 | 5.864 | 5.864 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -158.09035 -158.09035 -280.58078 -280.58078 236.96604 236.96604 236724.4 236724.4 917.64171 917.64171 2000 -82.056049 -82.056049 -213.98092 -213.98092 255.21761 255.21761 300849.02 300849.02 426.18121 426.18121 Loop time of 24.7812 on 1 procs for 1000 steps with 4000 atoms Performance: 3.487 ns/day, 6.884 hours/ns, 40.353 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.499 | 23.499 | 23.499 | 0.0 | 94.83 Neigh | 0.64781 | 0.64781 | 0.64781 | 0.0 | 2.61 Comm | 0.14822 | 0.14822 | 0.14822 | 0.0 | 0.60 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.44737 | 0.44737 | 0.44737 | 0.0 | 1.81 Other | | 0.03872 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5997 ave 5997 max 5997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376854 ave 376854 max 376854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376854 Ave neighs/atom = 94.2135 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.868 | 5.868 | 5.868 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -82.056049 -82.056049 -213.98092 -213.98092 255.21761 255.21761 300849.02 300849.02 426.18121 426.18121 3000 -49.475004 -49.475004 -180.53146 -180.53146 253.5376 253.5376 354945.57 354945.57 265.17433 265.17433 Loop time of 20.6952 on 1 procs for 1000 steps with 4000 atoms Performance: 4.175 ns/day, 5.749 hours/ns, 48.320 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.753 | 19.753 | 19.753 | 0.0 | 95.45 Neigh | 0.40845 | 0.40845 | 0.40845 | 0.0 | 1.97 Comm | 0.080394 | 0.080394 | 0.080394 | 0.0 | 0.39 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.41497 | 0.41497 | 0.41497 | 0.0 | 2.01 Other | | 0.03847 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5655 ave 5655 max 5655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 319378 ave 319378 max 319378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319378 Ave neighs/atom = 79.8445 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.868 | 5.868 | 5.868 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -49.475004 -49.475004 -180.53146 -180.53146 253.5376 253.5376 354945.57 354945.57 265.17433 265.17433 4000 -26.923819 -26.923819 -156.16333 -156.16333 250.02259 250.02259 408413.69 408413.69 207.09706 207.09706 Loop time of 18.3464 on 1 procs for 1000 steps with 4000 atoms Performance: 4.709 ns/day, 5.096 hours/ns, 54.507 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.405 | 17.405 | 17.405 | 0.0 | 94.87 Neigh | 0.26623 | 0.26623 | 0.26623 | 0.0 | 1.45 Comm | 0.13263 | 0.13263 | 0.13263 | 0.0 | 0.72 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.50364 | 0.50364 | 0.50364 | 0.0 | 2.75 Other | | 0.03859 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5320 ave 5320 max 5320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278898 ave 278898 max 278898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278898 Ave neighs/atom = 69.7245 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.871 | 5.871 | 5.871 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -26.923819 -26.923819 -156.16333 -156.16333 250.02259 250.02259 408413.69 408413.69 207.09706 207.09706 5000 -6.6421544 -6.6421544 -138.4043 -138.4043 254.9028 254.9028 465850.5 465850.5 164.55327 164.55327 Loop time of 16.0887 on 1 procs for 1000 steps with 4000 atoms Performance: 5.370 ns/day, 4.469 hours/ns, 62.155 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.036 | 15.036 | 15.036 | 0.0 | 93.46 Neigh | 0.32134 | 0.32134 | 0.32134 | 0.0 | 2.00 Comm | 0.12343 | 0.12343 | 0.12343 | 0.0 | 0.77 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.53144 | 0.53144 | 0.53144 | 0.0 | 3.30 Other | | 0.07607 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5041 ave 5041 max 5041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244532 ave 244532 max 244532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244532 Ave neighs/atom = 61.133 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 255.170626323701, Press = 173.068348516831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.875 | 5.875 | 5.875 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -6.6421544 -6.6421544 -138.4043 -138.4043 254.9028 254.9028 465850.5 465850.5 164.55327 164.55327 6000 7.3848893 7.3848893 -122.74943 -122.74943 251.75366 251.75366 530028.34 530028.34 135.11766 135.11766 Loop time of 14.581 on 1 procs for 1000 steps with 4000 atoms Performance: 5.926 ns/day, 4.050 hours/ns, 68.582 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.745 | 13.745 | 13.745 | 0.0 | 94.27 Neigh | 0.28371 | 0.28371 | 0.28371 | 0.0 | 1.95 Comm | 0.14707 | 0.14707 | 0.14707 | 0.0 | 1.01 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.36632 | 0.36632 | 0.36632 | 0.0 | 2.51 Other | | 0.03842 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213744 ave 213744 max 213744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213744 Ave neighs/atom = 53.436 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.448420331585, Press = 151.595943329376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.875 | 5.875 | 5.875 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 7.3848893 7.3848893 -122.74943 -122.74943 251.75366 251.75366 530028.34 530028.34 135.11766 135.11766 7000 21.144994 21.144994 -108.51451 -108.51451 250.8351 250.8351 603347.11 603347.11 143.98556 143.98556 Loop time of 13.0695 on 1 procs for 1000 steps with 4000 atoms Performance: 6.611 ns/day, 3.630 hours/ns, 76.514 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.141 | 12.141 | 12.141 | 0.0 | 92.90 Neigh | 0.28604 | 0.28604 | 0.28604 | 0.0 | 2.19 Comm | 0.092861 | 0.092861 | 0.092861 | 0.0 | 0.71 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.51154 | 0.51154 | 0.51154 | 0.0 | 3.91 Other | | 0.03791 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4444 ave 4444 max 4444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189194 ave 189194 max 189194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189194 Ave neighs/atom = 47.2985 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.159550508684, Press = 142.767197988541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.879 | 5.879 | 5.879 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 21.144994 21.144994 -108.51451 -108.51451 250.8351 250.8351 603347.11 603347.11 143.98556 143.98556 8000 33.785225 33.785225 -97.673571 -97.673571 254.31595 254.31595 692997.82 692997.82 105.24838 105.24838 Loop time of 11.4231 on 1 procs for 1000 steps with 4000 atoms Performance: 7.564 ns/day, 3.173 hours/ns, 87.542 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.531 | 10.531 | 10.531 | 0.0 | 92.19 Neigh | 0.25035 | 0.25035 | 0.25035 | 0.0 | 2.19 Comm | 0.090849 | 0.090849 | 0.090849 | 0.0 | 0.80 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.5004 | 0.5004 | 0.5004 | 0.0 | 4.38 Other | | 0.05017 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4193 ave 4193 max 4193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 166694 ave 166694 max 166694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166694 Ave neighs/atom = 41.6735 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.246548271237, Press = 138.659963814654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.879 | 5.879 | 5.879 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 33.785225 33.785225 -97.673571 -97.673571 254.31595 254.31595 692997.82 692997.82 105.24838 105.24838 9000 45.465158 45.465158 -85.468595 -85.468595 253.30023 253.30023 788787.76 788787.76 104.69312 104.69312 Loop time of 10.7538 on 1 procs for 1000 steps with 4000 atoms Performance: 8.034 ns/day, 2.987 hours/ns, 92.990 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9356 | 9.9356 | 9.9356 | 0.0 | 92.39 Neigh | 0.25177 | 0.25177 | 0.25177 | 0.0 | 2.34 Comm | 0.070143 | 0.070143 | 0.070143 | 0.0 | 0.65 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.42858 | 0.42858 | 0.42858 | 0.0 | 3.99 Other | | 0.06765 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3950 ave 3950 max 3950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 147508 ave 147508 max 147508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147508 Ave neighs/atom = 36.877 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.086864375752, Press = 130.329337305622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.884 | 5.884 | 5.884 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 45.465158 45.465158 -85.468595 -85.468595 253.30023 253.30023 788787.76 788787.76 104.69312 104.69312 10000 56.514612 56.514612 -75.404584 -75.404584 255.20663 255.20663 908346.98 908346.98 105.60012 105.60012 Loop time of 9.39429 on 1 procs for 1000 steps with 4000 atoms Performance: 9.197 ns/day, 2.610 hours/ns, 106.448 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5666 | 8.5666 | 8.5666 | 0.0 | 91.19 Neigh | 0.26873 | 0.26873 | 0.26873 | 0.0 | 2.86 Comm | 0.069479 | 0.069479 | 0.069479 | 0.0 | 0.74 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.43681 | 0.43681 | 0.43681 | 0.0 | 4.65 Other | | 0.05264 | | | 0.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3764 ave 3764 max 3764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 129606 ave 129606 max 129606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129606 Ave neighs/atom = 32.4015 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.074574071385, Press = 125.279991236253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.889 | 5.889 | 5.889 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 56.514612 56.514612 -75.404584 -75.404584 255.20663 255.20663 908346.98 908346.98 105.60012 105.60012 11000 63.23162 63.23162 -67.082614 -67.082614 252.10172 252.10172 1045852 1045852 85.033216 85.033216 Loop time of 8.34993 on 1 procs for 1000 steps with 4000 atoms Performance: 10.347 ns/day, 2.319 hours/ns, 119.762 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5708 | 7.5708 | 7.5708 | 0.0 | 90.67 Neigh | 0.22476 | 0.22476 | 0.22476 | 0.0 | 2.69 Comm | 0.047029 | 0.047029 | 0.047029 | 0.0 | 0.56 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.48551 | 0.48551 | 0.48551 | 0.0 | 5.81 Other | | 0.0218 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3509 ave 3509 max 3509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 113604 ave 113604 max 113604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113604 Ave neighs/atom = 28.401 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.137245541437, Press = 119.719367135995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.895 | 5.895 | 5.895 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 63.23162 63.23162 -67.082614 -67.082614 252.10172 252.10172 1045852 1045852 85.033216 85.033216 12000 71.83467 71.83467 -60.148668 -60.148668 255.33072 255.33072 1206184.3 1206184.3 81.488378 81.488378 Loop time of 7.7339 on 1 procs for 1000 steps with 4000 atoms Performance: 11.172 ns/day, 2.148 hours/ns, 129.301 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8067 | 6.8067 | 6.8067 | 0.0 | 88.01 Neigh | 0.33 | 0.33 | 0.33 | 0.0 | 4.27 Comm | 0.045567 | 0.045567 | 0.045567 | 0.0 | 0.59 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.46909 | 0.46909 | 0.46909 | 0.0 | 6.07 Other | | 0.08252 | | | 1.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3283 ave 3283 max 3283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99020 ave 99020 max 99020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99020 Ave neighs/atom = 24.755 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.085602929345, Press = 114.403007017742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.895 | 5.895 | 5.895 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 71.83467 71.83467 -60.148668 -60.148668 255.33072 255.33072 1206184.3 1206184.3 81.488378 81.488378 13000 78.305467 78.305467 -53.632287 -53.632287 255.24253 255.24253 1399444 1399444 71.644296 71.644296 Loop time of 6.93264 on 1 procs for 1000 steps with 4000 atoms Performance: 12.463 ns/day, 1.926 hours/ns, 144.245 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9598 | 5.9598 | 5.9598 | 0.0 | 85.97 Neigh | 0.20169 | 0.20169 | 0.20169 | 0.0 | 2.91 Comm | 0.17839 | 0.17839 | 0.17839 | 0.0 | 2.57 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.55642 | 0.55642 | 0.55642 | 0.0 | 8.03 Other | | 0.03629 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 86892 ave 86892 max 86892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86892 Ave neighs/atom = 21.723 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.065603143873, Press = 109.673565316751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.902 | 5.902 | 5.902 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 78.305467 78.305467 -53.632287 -53.632287 255.24253 255.24253 1399444 1399444 71.644296 71.644296 14000 85.131379 85.131379 -46.098601 -46.098601 253.87329 253.87329 1632254.9 1632254.9 67.858346 67.858346 Loop time of 6.22922 on 1 procs for 1000 steps with 4000 atoms Performance: 13.870 ns/day, 1.730 hours/ns, 160.534 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3728 | 5.3728 | 5.3728 | 0.0 | 86.25 Neigh | 0.24472 | 0.24472 | 0.24472 | 0.0 | 3.93 Comm | 0.095655 | 0.095655 | 0.095655 | 0.0 | 1.54 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.45878 | 0.45878 | 0.45878 | 0.0 | 7.36 Other | | 0.05726 | | | 0.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2890 ave 2890 max 2890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 74742 ave 74742 max 74742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74742 Ave neighs/atom = 18.6855 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.052768534532, Press = 105.351699495866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.908 | 5.908 | 5.908 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 85.131379 85.131379 -46.098601 -46.098601 253.87329 253.87329 1632254.9 1632254.9 67.858346 67.858346 15000 93.265198 93.265198 -40.110925 -40.110925 258.02515 258.02515 1904082.3 1904082.3 57.412022 57.412022 Loop time of 5.56537 on 1 procs for 1000 steps with 4000 atoms Performance: 15.525 ns/day, 1.546 hours/ns, 179.683 timesteps/s 32.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.871 | 4.871 | 4.871 | 0.0 | 87.52 Neigh | 0.21047 | 0.21047 | 0.21047 | 0.0 | 3.78 Comm | 0.12783 | 0.12783 | 0.12783 | 0.0 | 2.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34047 | 0.34047 | 0.34047 | 0.0 | 6.12 Other | | 0.01561 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2747 ave 2747 max 2747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 64558 ave 64558 max 64558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64558 Ave neighs/atom = 16.1395 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.103202576234, Press = 100.97729420698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.916 | 5.916 | 5.916 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 93.265198 93.265198 -40.110925 -40.110925 258.02515 258.02515 1904082.3 1904082.3 57.412022 57.412022 16000 94.211636 94.211636 -34.839291 -34.839291 249.65777 249.65777 2225117.5 2225117.5 49.113883 49.113883 Loop time of 4.96705 on 1 procs for 1000 steps with 4000 atoms Performance: 17.395 ns/day, 1.380 hours/ns, 201.327 timesteps/s 32.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1296 | 4.1296 | 4.1296 | 0.0 | 83.14 Neigh | 0.20088 | 0.20088 | 0.20088 | 0.0 | 4.04 Comm | 0.092179 | 0.092179 | 0.092179 | 0.0 | 1.86 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.52941 | 0.52941 | 0.52941 | 0.0 | 10.66 Other | | 0.01493 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2587 ave 2587 max 2587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 55094 ave 55094 max 55094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55094 Ave neighs/atom = 13.7735 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.124251734718, Press = 96.7173508989561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.924 | 5.924 | 5.924 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 94.211636 94.211636 -34.839291 -34.839291 249.65777 249.65777 2225117.5 2225117.5 49.113883 49.113883 17000 100.16443 100.16443 -30.333576 -30.333576 252.45725 252.45725 2609480.9 2609480.9 44.732239 44.732239 Loop time of 4.61424 on 1 procs for 1000 steps with 4000 atoms Performance: 18.725 ns/day, 1.282 hours/ns, 216.720 timesteps/s 32.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7719 | 3.7719 | 3.7719 | 0.0 | 81.74 Neigh | 0.17078 | 0.17078 | 0.17078 | 0.0 | 3.70 Comm | 0.117 | 0.117 | 0.117 | 0.0 | 2.54 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.51931 | 0.51931 | 0.51931 | 0.0 | 11.25 Other | | 0.03524 | | | 0.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2438 ave 2438 max 2438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47152 ave 47152 max 47152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47152 Ave neighs/atom = 11.788 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.142942331722, Press = 92.7080883407026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.942 | 5.942 | 5.942 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 100.16443 100.16443 -30.333576 -30.333576 252.45725 252.45725 2609480.9 2609480.9 44.732239 44.732239 18000 104.75989 104.75989 -25.459666 -25.459666 251.91856 251.91856 3062146.5 3062146.5 37.529252 37.529252 Loop time of 4.17021 on 1 procs for 1000 steps with 4000 atoms Performance: 20.718 ns/day, 1.158 hours/ns, 239.796 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4913 | 3.4913 | 3.4913 | 0.0 | 83.72 Neigh | 0.14422 | 0.14422 | 0.14422 | 0.0 | 3.46 Comm | 0.11904 | 0.11904 | 0.11904 | 0.0 | 2.85 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.40054 | 0.40054 | 0.40054 | 0.0 | 9.60 Other | | 0.01504 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2311 ave 2311 max 2311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40752 ave 40752 max 40752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40752 Ave neighs/atom = 10.188 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.051068360711, Press = 88.818842825144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.952 | 5.952 | 5.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 104.75989 104.75989 -25.459666 -25.459666 251.91856 251.91856 3062146.5 3062146.5 37.529252 37.529252 19000 107.37886 107.37886 -22.085087 -22.085087 250.45678 250.45678 3595050.8 3595050.8 33.82559 33.82559 Loop time of 3.81412 on 1 procs for 1000 steps with 4000 atoms Performance: 22.653 ns/day, 1.059 hours/ns, 262.183 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1209 | 3.1209 | 3.1209 | 0.0 | 81.82 Neigh | 0.19469 | 0.19469 | 0.19469 | 0.0 | 5.10 Comm | 0.056346 | 0.056346 | 0.056346 | 0.0 | 1.48 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40702 | 0.40702 | 0.40702 | 0.0 | 10.67 Other | | 0.03515 | | | 0.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 34930 ave 34930 max 34930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34930 Ave neighs/atom = 8.7325 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.024651204715, Press = 85.0780364117024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.963 | 5.963 | 5.963 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 107.37886 107.37886 -22.085087 -22.085087 250.45678 250.45678 3595050.8 3595050.8 33.82559 33.82559 20000 112.77888 112.77888 -19.23502 -19.23502 255.38984 255.38984 4233227.1 4233227.1 30.123387 30.123387 Loop time of 3.57668 on 1 procs for 1000 steps with 4000 atoms Performance: 24.156 ns/day, 0.994 hours/ns, 279.589 timesteps/s 32.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9337 | 2.9337 | 2.9337 | 0.0 | 82.02 Neigh | 0.15277 | 0.15277 | 0.15277 | 0.0 | 4.27 Comm | 0.038445 | 0.038445 | 0.038445 | 0.0 | 1.07 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39651 | 0.39651 | 0.39651 | 0.0 | 11.09 Other | | 0.05518 | | | 1.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2075 ave 2075 max 2075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29516 ave 29516 max 29516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29516 Ave neighs/atom = 7.379 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.024219476889, Press = 81.5593706164697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.986 | 5.986 | 5.986 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 112.77888 112.77888 -19.23502 -19.23502 255.38984 255.38984 4233227.1 4233227.1 30.123387 30.123387 21000 114.01813 114.01813 -16.867546 -16.867546 253.20721 253.20721 4983636.9 4983636.9 24.654464 24.654464 Loop time of 3.25893 on 1 procs for 1000 steps with 4000 atoms Performance: 26.512 ns/day, 0.905 hours/ns, 306.849 timesteps/s 32.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5053 | 2.5053 | 2.5053 | 0.0 | 76.88 Neigh | 0.25693 | 0.25693 | 0.25693 | 0.0 | 7.88 Comm | 0.037173 | 0.037173 | 0.037173 | 0.0 | 1.14 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.42497 | 0.42497 | 0.42497 | 0.0 | 13.04 Other | | 0.03453 | | | 1.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1961 ave 1961 max 1961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 6.2715 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.031564528798, Press = 78.1871720579439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.999 | 5.999 | 5.999 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 114.01813 114.01813 -16.867546 -16.867546 253.20721 253.20721 4983636.9 4983636.9 24.654464 24.654464 22000 116.02265 116.02265 -14.02917 -14.02917 251.59407 251.59407 5863030.9 5863030.9 21.122466 21.122466 Loop time of 2.94048 on 1 procs for 1000 steps with 4000 atoms Performance: 29.383 ns/day, 0.817 hours/ns, 340.081 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2929 | 2.2929 | 2.2929 | 0.0 | 77.98 Neigh | 0.10862 | 0.10862 | 0.10862 | 0.0 | 3.69 Comm | 0.036334 | 0.036334 | 0.036334 | 0.0 | 1.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48836 | 0.48836 | 0.48836 | 0.0 | 16.61 Other | | 0.01426 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1852 ave 1852 max 1852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21294 ave 21294 max 21294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21294 Ave neighs/atom = 5.3235 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.978156951098, Press = 74.9740992685397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 116.02265 116.02265 -14.02917 -14.02917 251.59407 251.59407 5863030.9 5863030.9 21.122466 21.122466 23000 118.13322 118.13322 -12.194089 -12.194089 252.12701 252.12701 6902864.6 6902864.6 18.922411 18.922411 Loop time of 2.64112 on 1 procs for 1000 steps with 4000 atoms Performance: 32.713 ns/day, 0.734 hours/ns, 378.627 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0118 | 2.0118 | 2.0118 | 0.0 | 76.17 Neigh | 0.14172 | 0.14172 | 0.14172 | 0.0 | 5.37 Comm | 0.015424 | 0.015424 | 0.015424 | 0.0 | 0.58 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.44826 | 0.44826 | 0.44826 | 0.0 | 16.97 Other | | 0.02393 | | | 0.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1747 ave 1747 max 1747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18216 ave 18216 max 18216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18216 Ave neighs/atom = 4.554 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.915994711788, Press = 71.9393138189186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.042 | 6.042 | 6.042 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 118.13322 118.13322 -12.194089 -12.194089 252.12701 252.12701 6902864.6 6902864.6 18.922411 18.922411 24000 119.26954 119.26954 -10.727079 -10.727079 251.48727 251.48727 8130187.7 8130187.7 15.809649 15.809649 Loop time of 2.52887 on 1 procs for 1000 steps with 4000 atoms Performance: 34.165 ns/day, 0.702 hours/ns, 395.434 timesteps/s 32.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9677 | 1.9677 | 1.9677 | 0.0 | 77.81 Neigh | 0.079381 | 0.079381 | 0.079381 | 0.0 | 3.14 Comm | 0.014863 | 0.014863 | 0.014863 | 0.0 | 0.59 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43296 | 0.43296 | 0.43296 | 0.0 | 17.12 Other | | 0.03391 | | | 1.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15778 ave 15778 max 15778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15778 Ave neighs/atom = 3.9445 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.863362284635, Press = 69.0742084957036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.075 | 6.075 | 6.075 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 119.26954 119.26954 -10.727079 -10.727079 251.48727 251.48727 8130187.7 8130187.7 15.809649 15.809649 25000 121.53602 121.53602 -9.1118335 -9.1118335 252.74713 252.74713 9580516.3 9580516.3 13.770365 13.770365 Loop time of 2.43025 on 1 procs for 1000 steps with 4000 atoms Performance: 35.552 ns/day, 0.675 hours/ns, 411.480 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.865 | 1.865 | 1.865 | 0.0 | 76.74 Neigh | 0.12138 | 0.12138 | 0.12138 | 0.0 | 4.99 Comm | 0.034524 | 0.034524 | 0.034524 | 0.0 | 1.42 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.33522 | 0.33522 | 0.33522 | 0.0 | 13.79 Other | | 0.07408 | | | 3.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1529 ave 1529 max 1529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13378 ave 13378 max 13378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13378 Ave neighs/atom = 3.3445 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.814645976567, Press = 66.3747961487764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.112 | 6.112 | 6.112 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 121.53602 121.53602 -9.1118335 -9.1118335 252.74713 252.74713 9580516.3 9580516.3 13.770365 13.770365 26000 123.38656 123.38656 -7.7220923 -7.7220923 253.63857 253.63857 11285485 11285485 11.731996 11.731996 Loop time of 2.11235 on 1 procs for 1000 steps with 4000 atoms Performance: 40.902 ns/day, 0.587 hours/ns, 473.407 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3959 | 1.3959 | 1.3959 | 0.0 | 66.08 Neigh | 0.12109 | 0.12109 | 0.12109 | 0.0 | 5.73 Comm | 0.034195 | 0.034195 | 0.034195 | 0.0 | 1.62 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.50704 | 0.50704 | 0.50704 | 0.0 | 24.00 Other | | 0.05412 | | | 2.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1465 ave 1465 max 1465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11292 ave 11292 max 11292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11292 Ave neighs/atom = 2.823 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.778051450374, Press = 63.8273631376162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.152 | 6.152 | 6.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 123.38656 123.38656 -7.7220923 -7.7220923 253.63857 253.63857 11285485 11285485 11.731996 11.731996 27000 124.71688 124.71688 -6.7006634 -6.7006634 254.23614 254.23614 13307313 13307313 10.053525 10.053525 Loop time of 1.90234 on 1 procs for 1000 steps with 4000 atoms Performance: 45.418 ns/day, 0.528 hours/ns, 525.670 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3284 | 1.3284 | 1.3284 | 0.0 | 69.83 Neigh | 0.083874 | 0.083874 | 0.083874 | 0.0 | 4.41 Comm | 0.063498 | 0.063498 | 0.063498 | 0.0 | 3.34 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.41314 | 0.41314 | 0.41314 | 0.0 | 21.72 Other | | 0.01341 | | | 0.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1372 ave 1372 max 1372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9440 ave 9440 max 9440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9440 Ave neighs/atom = 2.36 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.796922055714, Press = 61.4319182628835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.196 | 6.196 | 6.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 124.71688 124.71688 -6.7006634 -6.7006634 254.23614 254.23614 13307313 13307313 10.053525 10.053525 28000 126.40443 126.40443 -5.8724837 -5.8724837 255.89867 255.89867 15698052 15698052 8.7756319 8.7756319 Loop time of 2.04275 on 1 procs for 1000 steps with 4000 atoms Performance: 42.296 ns/day, 0.567 hours/ns, 489.536 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.461 | 1.461 | 1.461 | 0.0 | 71.52 Neigh | 0.10149 | 0.10149 | 0.10149 | 0.0 | 4.97 Comm | 0.073067 | 0.073067 | 0.073067 | 0.0 | 3.58 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.37397 | 0.37397 | 0.37397 | 0.0 | 18.31 Other | | 0.03324 | | | 1.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8130 ave 8130 max 8130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8130 Ave neighs/atom = 2.0325 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.844884083957, Press = 59.1766383832854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.271 | 6.271 | 6.271 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 126.40443 126.40443 -5.8724837 -5.8724837 255.89867 255.89867 15698052 15698052 8.7756319 8.7756319 29000 124.39857 124.39857 -5.1676654 -5.1676654 250.65467 250.65467 18515445 18515445 7.1648434 7.1648434 Loop time of 1.7535 on 1 procs for 1000 steps with 4000 atoms Performance: 49.273 ns/day, 0.487 hours/ns, 570.289 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1122 | 1.1122 | 1.1122 | 0.0 | 63.43 Neigh | 0.10178 | 0.10178 | 0.10178 | 0.0 | 5.80 Comm | 0.052689 | 0.052689 | 0.052689 | 0.0 | 3.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.4737 | 0.4737 | 0.4737 | 0.0 | 27.01 Other | | 0.01308 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1242 ave 1242 max 1242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6778 ave 6778 max 6778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6778 Ave neighs/atom = 1.6945 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.855552289649, Press = 57.0511935855972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 124.39857 124.39857 -5.1676654 -5.1676654 250.65467 250.65467 18515445 18515445 7.1648434 7.1648434 30000 126.11648 126.11648 -4.050901 -4.050901 251.81762 251.81762 21812700 21812700 6.1787859 6.1787859 Loop time of 1.68003 on 1 procs for 1000 steps with 4000 atoms Performance: 51.428 ns/day, 0.467 hours/ns, 595.226 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0773 | 1.0773 | 1.0773 | 0.0 | 64.13 Neigh | 0.16404 | 0.16404 | 0.16404 | 0.0 | 9.76 Comm | 0.032239 | 0.032239 | 0.032239 | 0.0 | 1.92 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37359 | 0.37359 | 0.37359 | 0.0 | 22.24 Other | | 0.03281 | | | 1.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1154 ave 1154 max 1154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5794 ave 5794 max 5794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5794 Ave neighs/atom = 1.4485 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.877825862818, Press = 55.045736529564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.385 | 6.385 | 6.385 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 126.11648 126.11648 -4.050901 -4.050901 251.81762 251.81762 21812700 21812700 6.1787859 6.1787859 31000 127.75622 127.75622 -3.5470076 -3.5470076 254.015 254.015 25693871 25693871 5.3346974 5.3346974 Loop time of 1.62822 on 1 procs for 1000 steps with 4000 atoms Performance: 53.064 ns/day, 0.452 hours/ns, 614.166 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91833 | 0.91833 | 0.91833 | 0.0 | 56.40 Neigh | 0.1235 | 0.1235 | 0.1235 | 0.0 | 7.59 Comm | 0.071725 | 0.071725 | 0.071725 | 0.0 | 4.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.50204 | 0.50204 | 0.50204 | 0.0 | 30.83 Other | | 0.01259 | | | 0.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1085 ave 1085 max 1085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5008 ave 5008 max 5008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5008 Ave neighs/atom = 1.252 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.884703335128, Press = 53.1562519258558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.484 | 6.484 | 6.484 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 127.75622 127.75622 -3.5470076 -3.5470076 254.015 254.015 25693871 25693871 5.3346974 5.3346974 32000 127.89184 127.89184 -3.0405866 -3.0405866 253.29766 253.29766 30266398 30266398 4.539358 4.539358 Loop time of 1.65464 on 1 procs for 1000 steps with 4000 atoms Performance: 52.217 ns/day, 0.460 hours/ns, 604.363 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97852 | 0.97852 | 0.97852 | 0.0 | 59.14 Neigh | 0.060143 | 0.060143 | 0.060143 | 0.0 | 3.63 Comm | 0.011062 | 0.011062 | 0.011062 | 0.0 | 0.67 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.53216 | 0.53216 | 0.53216 | 0.0 | 32.16 Other | | 0.07272 | | | 4.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4360 Ave neighs/atom = 1.09 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.873543157584, Press = 51.3750056132876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.593 | 6.593 | 6.593 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 127.89184 127.89184 -3.0405866 -3.0405866 253.29766 253.29766 30266398 30266398 4.539358 4.539358 33000 129.2304 129.2304 -2.6449217 -2.6449217 255.12176 255.12176 35644183 35644183 3.9221934 3.9221934 Loop time of 1.48017 on 1 procs for 1000 steps with 4000 atoms Performance: 58.372 ns/day, 0.411 hours/ns, 675.598 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85492 | 0.85492 | 0.85492 | 0.0 | 57.76 Neigh | 0.11231 | 0.11231 | 0.11231 | 0.0 | 7.59 Comm | 0.030393 | 0.030393 | 0.030393 | 0.0 | 2.05 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.45043 | 0.45043 | 0.45043 | 0.0 | 30.43 Other | | 0.03209 | | | 2.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 974 ave 974 max 974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3720 ave 3720 max 3720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3720 Ave neighs/atom = 0.93 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.88312438472, Press = 49.6948568403209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.715 | 6.715 | 6.715 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 129.2304 129.2304 -2.6449217 -2.6449217 255.12176 255.12176 35644183 35644183 3.9221934 3.9221934 34000 125.85291 125.85291 -2.3408705 -2.3408705 247.99956 247.99956 41980630 41980630 3.255723 3.255723 Loop time of 1.60511 on 1 procs for 1000 steps with 4000 atoms Performance: 53.828 ns/day, 0.446 hours/ns, 623.009 timesteps/s 32.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90437 | 0.90437 | 0.90437 | 0.0 | 56.34 Neigh | 0.084505 | 0.084505 | 0.084505 | 0.0 | 5.26 Comm | 0.030512 | 0.030512 | 0.030512 | 0.0 | 1.90 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.55317 | 0.55317 | 0.55317 | 0.0 | 34.46 Other | | 0.03253 | | | 2.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 915 ave 915 max 915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3212 Ave neighs/atom = 0.803 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.836020159542, Press = 48.1093181356554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.849 | 6.849 | 6.849 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 125.85291 125.85291 -2.3408705 -2.3408705 247.99956 247.99956 41980630 41980630 3.255723 3.255723 35000 128.60689 128.60689 -2.0465575 -2.0465575 252.75795 252.75795 49412914 49412914 2.7909485 2.7909485 Loop time of 1.21968 on 1 procs for 1000 steps with 4000 atoms Performance: 70.838 ns/day, 0.339 hours/ns, 819.887 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71348 | 0.71348 | 0.71348 | 0.0 | 58.50 Neigh | 0.04881 | 0.04881 | 0.04881 | 0.0 | 4.00 Comm | 0.01025 | 0.01025 | 0.01025 | 0.0 | 0.84 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43462 | 0.43462 | 0.43462 | 0.0 | 35.63 Other | | 0.01249 | | | 1.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 870 ave 870 max 870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2648 ave 2648 max 2648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2648 Ave neighs/atom = 0.662 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.823053762994, Press = 46.6113882324248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.996 | 6.996 | 6.996 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 128.60689 128.60689 -2.0465575 -2.0465575 252.75795 252.75795 49412914 49412914 2.7909485 2.7909485 36000 129.12391 129.12391 -1.5902484 -1.5902484 252.87541 252.87541 58179692 58179692 2.3555524 2.3555524 Loop time of 1.30327 on 1 procs for 1000 steps with 4000 atoms Performance: 66.295 ns/day, 0.362 hours/ns, 767.304 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75004 | 0.75004 | 0.75004 | 0.0 | 57.55 Neigh | 0.091155 | 0.091155 | 0.091155 | 0.0 | 6.99 Comm | 0.020042 | 0.020042 | 0.020042 | 0.0 | 1.54 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.43012 | 0.43012 | 0.43012 | 0.0 | 33.00 Other | | 0.01188 | | | 0.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 808 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2250 ave 2250 max 2250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2250 Ave neighs/atom = 0.5625 Neighbor list builds = 36 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.843942694381, Press = 45.1957045845915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.214 | 7.214 | 7.214 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 129.12391 129.12391 -1.5902484 -1.5902484 252.87541 252.87541 58179692 58179692 2.3555524 2.3555524 37000 130.04393 130.04393 -1.4226096 -1.4226096 254.33094 254.33094 68440960 68440960 2.0327073 2.0327073 Loop time of 1.30606 on 1 procs for 1000 steps with 4000 atoms Performance: 66.153 ns/day, 0.363 hours/ns, 765.663 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6718 | 0.6718 | 0.6718 | 0.0 | 51.44 Neigh | 0.15619 | 0.15619 | 0.15619 | 0.0 | 11.96 Comm | 0.030124 | 0.030124 | 0.030124 | 0.0 | 2.31 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.43557 | 0.43557 | 0.43557 | 0.0 | 33.35 Other | | 0.01236 | | | 0.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 756 ave 756 max 756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1810 Ave neighs/atom = 0.4525 Neighbor list builds = 38 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.838890287454, Press = 43.8558429537908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.395 | 7.395 | 7.395 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 130.04393 130.04393 -1.4226096 -1.4226096 254.33094 254.33094 68440960 68440960 2.0327073 2.0327073 38000 130.47758 130.47758 -1.3014435 -1.3014435 254.93547 254.93547 80526092 80526092 1.7271442 1.7271442 Loop time of 1.0081 on 1 procs for 1000 steps with 4000 atoms Performance: 85.706 ns/day, 0.280 hours/ns, 991.967 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52772 | 0.52772 | 0.52772 | 0.0 | 52.35 Neigh | 0.16846 | 0.16846 | 0.16846 | 0.0 | 16.71 Comm | 0.009434 | 0.009434 | 0.009434 | 0.0 | 0.94 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27101 | 0.27101 | 0.27101 | 0.0 | 26.88 Other | | 0.03144 | | | 3.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 739 ave 739 max 739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1492 ave 1492 max 1492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1492 Ave neighs/atom = 0.373 Neighbor list builds = 40 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.847463843508, Press = 42.5873881307685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.659 | 7.659 | 7.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 130.47758 130.47758 -1.3014435 -1.3014435 254.93547 254.93547 80526092 80526092 1.7271442 1.7271442 39000 126.55845 126.55845 -1.0528364 -1.0528364 246.87268 246.87268 94670061 94670061 1.4256608 1.4256608 Loop time of 1.3812 on 1 procs for 1000 steps with 4000 atoms Performance: 62.554 ns/day, 0.384 hours/ns, 724.008 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71127 | 0.71127 | 0.71127 | 0.0 | 51.50 Neigh | 0.25446 | 0.25446 | 0.25446 | 0.0 | 18.42 Comm | 0.029341 | 0.029341 | 0.029341 | 0.0 | 2.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35461 | 0.35461 | 0.35461 | 0.0 | 25.67 Other | | 0.03149 | | | 2.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 691 ave 691 max 691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1272 ave 1272 max 1272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1272 Ave neighs/atom = 0.318 Neighbor list builds = 42 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.838900969245, Press = 41.384933824123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.952 | 7.952 | 7.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 126.55845 126.55845 -1.0528364 -1.0528364 246.87268 246.87268 94670061 94670061 1.4256608 1.4256608 40000 130.56887 130.56887 -0.82062297 -0.82062297 254.18188 254.18188 1.1127968e+08 1.1127968e+08 1.2586508 1.2586508 Loop time of 1.18108 on 1 procs for 1000 steps with 4000 atoms Performance: 73.153 ns/day, 0.328 hours/ns, 846.683 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55123 | 0.55123 | 0.55123 | 0.0 | 46.67 Neigh | 0.15803 | 0.15803 | 0.15803 | 0.0 | 13.38 Comm | 0.0090988 | 0.0090988 | 0.0090988 | 0.0 | 0.77 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45143 | 0.45143 | 0.45143 | 0.0 | 38.22 Other | | 0.01125 | | | 0.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 655 ave 655 max 655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1106 ave 1106 max 1106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1106 Ave neighs/atom = 0.2765 Neighbor list builds = 44 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.832289930588, Press = 40.2444543600246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.275 | 8.275 | 8.275 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 130.56887 130.56887 -0.82062297 -0.82062297 254.18188 254.18188 1.1127968e+08 1.1127968e+08 1.2586508 1.2586508 41000 129.63302 129.63302 -0.66108475 -0.66108475 252.06279 252.06279 1.3076634e+08 1.3076634e+08 1.0559416 1.0559416 Loop time of 1.1179 on 1 procs for 1000 steps with 4000 atoms Performance: 77.287 ns/day, 0.311 hours/ns, 894.530 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53956 | 0.53956 | 0.53956 | 0.0 | 48.27 Neigh | 0.2777 | 0.2777 | 0.2777 | 0.0 | 24.84 Comm | 0.0089965 | 0.0089965 | 0.0089965 | 0.0 | 0.80 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.28047 | 0.28047 | 0.28047 | 0.0 | 25.09 Other | | 0.01115 | | | 1.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 619 ave 619 max 619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940 ave 940 max 940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940 Ave neighs/atom = 0.235 Neighbor list builds = 46 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.830697920821, Press = 39.1615302639491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.724 | 8.724 | 8.724 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 129.63302 129.63302 -0.66108475 -0.66108475 252.06279 252.06279 1.3076634e+08 1.3076634e+08 1.0559416 1.0559416 42000 132.38147 132.38147 -0.56328038 -0.56328038 257.19063 257.19063 1.5360897e+08 1.5360897e+08 0.92639466 0.92639466 Loop time of 1.20383 on 1 procs for 1000 steps with 4000 atoms Performance: 71.771 ns/day, 0.334 hours/ns, 830.683 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58729 | 0.58729 | 0.58729 | 0.0 | 48.78 Neigh | 0.1883 | 0.1883 | 0.1883 | 0.0 | 15.64 Comm | 0.010065 | 0.010065 | 0.010065 | 0.0 | 0.84 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36688 | 0.36688 | 0.36688 | 0.0 | 30.48 Other | | 0.05126 | | | 4.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 569 ave 569 max 569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800 Ave neighs/atom = 0.2 Neighbor list builds = 48 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.831508231134, Press = 38.1323943942897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.119 | 9.119 | 9.119 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 132.38147 132.38147 -0.56328038 -0.56328038 257.19063 257.19063 1.5360897e+08 1.5360897e+08 0.92639466 0.92639466 43000 129.86311 129.86311 -0.48330754 -0.48330754 252.16399 252.16399 1.8041496e+08 1.8041496e+08 0.76941326 0.76941326 Loop time of 1.25333 on 1 procs for 1000 steps with 4000 atoms Performance: 68.936 ns/day, 0.348 hours/ns, 797.873 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6231 | 0.6231 | 0.6231 | 0.0 | 49.72 Neigh | 0.33931 | 0.33931 | 0.33931 | 0.0 | 27.07 Comm | 0.0084543 | 0.0084543 | 0.0084543 | 0.0 | 0.67 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27146 | 0.27146 | 0.27146 | 0.0 | 21.66 Other | | 0.01098 | | | 0.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 539 ave 539 max 539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696 ave 696 max 696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696 Ave neighs/atom = 0.174 Neighbor list builds = 51 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.837166438844, Press = 37.1534904963344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.664 | 9.664 | 9.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 129.86311 129.86311 -0.48330754 -0.48330754 252.16399 252.16399 1.8041496e+08 1.8041496e+08 0.76941326 0.76941326 44000 130.23149 130.23149 -0.45796849 -0.45796849 252.82763 252.82763 2.1177031e+08 2.1177031e+08 0.6557407 0.6557407 Loop time of 1.25075 on 1 procs for 1000 steps with 4000 atoms Performance: 69.078 ns/day, 0.347 hours/ns, 799.519 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46634 | 0.46634 | 0.46634 | 0.0 | 37.29 Neigh | 0.45303 | 0.45303 | 0.45303 | 0.0 | 36.22 Comm | 0.0085435 | 0.0085435 | 0.0085435 | 0.0 | 0.68 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29187 | 0.29187 | 0.29187 | 0.0 | 23.34 Other | | 0.03094 | | | 2.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 517 ave 517 max 517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 626 ave 626 max 626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 626 Ave neighs/atom = 0.1565 Neighbor list builds = 53 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 211770312.279983 A^3 has become larger than 180705100.868827 A^3. Aborting calculation. Total wall time: 0:04:28