# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.0469995588064185*${_u_distance} variable latticeconst_converted equal 4.0469995588064185*1 lattice fcc ${latticeconst_converted} lattice fcc 4.04699955880642 Lattice spacing in x,y,z = 4.0469996 4.0469996 4.0469996 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.469996 40.469996 40.469996) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.011 seconds variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 kim_interactions Al #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_000 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 66282.5901451204 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66282.5901451204/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66282.5901451204/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66282.5901451204/(1*1*${_u_distance}) variable V0_metal equal 66282.5901451204/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66282.5901451204*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66282.5901451204 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13255.791 -13255.791 -13428 -13428 333.15 333.15 66282.59 66282.59 2775.086 2775.086 1000 -13064.763 -13064.763 -13233.332 -13233.332 326.10862 326.10862 67909.792 67909.792 -38.377844 -38.377844 Loop time of 118.722 on 1 procs for 1000 steps with 4000 atoms Performance: 0.728 ns/day, 32.978 hours/ns, 8.423 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.37 | 118.37 | 118.37 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097984 | 0.097984 | 0.097984 | 0.0 | 0.08 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.23939 | 0.23939 | 0.23939 | 0.0 | 0.20 Other | | 0.01818 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344000.0 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13064.763 -13064.763 -13233.332 -13233.332 326.10862 326.10862 67909.792 67909.792 -38.377844 -38.377844 2000 -13082.34 -13082.34 -13250.733 -13250.733 325.76648 325.76648 67752.52 67752.52 204.84013 204.84013 Loop time of 114 on 1 procs for 1000 steps with 4000 atoms Performance: 0.758 ns/day, 31.667 hours/ns, 8.772 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.65 | 113.65 | 113.65 | 0.0 | 99.69 Neigh | 0.061641 | 0.061641 | 0.061641 | 0.0 | 0.05 Comm | 0.078023 | 0.078023 | 0.078023 | 0.0 | 0.07 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.17482 | 0.17482 | 0.17482 | 0.0 | 0.15 Other | | 0.03778 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330896.0 ave 330896 max 330896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330896 Ave neighs/atom = 82.724000 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13082.34 -13082.34 -13250.733 -13250.733 325.76648 325.76648 67752.52 67752.52 204.84013 204.84013 3000 -13073.694 -13073.694 -13248.736 -13248.736 338.62924 338.62924 67780.908 67780.908 180.24421 180.24421 Loop time of 114.838 on 1 procs for 1000 steps with 4000 atoms Performance: 0.752 ns/day, 31.900 hours/ns, 8.708 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.37 | 114.37 | 114.37 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096032 | 0.096032 | 0.096032 | 0.0 | 0.08 Output | 4.8e-05 | 4.8e-05 | 4.8e-05 | 0.0 | 0.00 Modify | 0.31743 | 0.31743 | 0.31743 | 0.0 | 0.28 Other | | 0.058 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330938.0 ave 330938 max 330938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330938 Ave neighs/atom = 82.734500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13073.694 -13073.694 -13248.736 -13248.736 338.62924 338.62924 67780.908 67780.908 180.24421 180.24421 4000 -13076.785 -13076.785 -13250.607 -13250.607 336.27012 336.27012 67802.786 67802.786 -247.19059 -247.19059 Loop time of 110.517 on 1 procs for 1000 steps with 4000 atoms Performance: 0.782 ns/day, 30.699 hours/ns, 9.048 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.17 | 110.17 | 110.17 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036982 | 0.036982 | 0.036982 | 0.0 | 0.03 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.27028 | 0.27028 | 0.27028 | 0.0 | 0.24 Other | | 0.03792 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330972.0 ave 330972 max 330972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330972 Ave neighs/atom = 82.743000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13076.785 -13076.785 -13250.607 -13250.607 336.27012 336.27012 67802.786 67802.786 -247.19059 -247.19059 5000 -13077.979 -13077.979 -13248.78 -13248.78 330.42621 330.42621 67811.263 67811.263 -170.47388 -170.47388 Loop time of 114.402 on 1 procs for 1000 steps with 4000 atoms Performance: 0.755 ns/day, 31.778 hours/ns, 8.741 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.06 | 114.06 | 114.06 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067887 | 0.067887 | 0.067887 | 0.0 | 0.06 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.23131 | 0.23131 | 0.23131 | 0.0 | 0.20 Other | | 0.0382 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330878.0 ave 330878 max 330878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330878 Ave neighs/atom = 82.719500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.012435988852, Press = 108.968661223445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13077.979 -13077.979 -13248.78 -13248.78 330.42621 330.42621 67811.263 67811.263 -170.47388 -170.47388 6000 -13075.004 -13075.004 -13248.599 -13248.599 335.83174 335.83174 67797.046 67797.046 -11.831199 -11.831199 Loop time of 113.975 on 1 procs for 1000 steps with 4000 atoms Performance: 0.758 ns/day, 31.660 hours/ns, 8.774 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.62 | 113.62 | 113.62 | 0.0 | 99.69 Neigh | 0.010544 | 0.010544 | 0.010544 | 0.0 | 0.01 Comm | 0.058139 | 0.058139 | 0.058139 | 0.0 | 0.05 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.26518 | 0.26518 | 0.26518 | 0.0 | 0.23 Other | | 0.01777 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331022.0 ave 331022 max 331022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331022 Ave neighs/atom = 82.755500 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.322686533232, Press = -9.58741870120256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13075.004 -13075.004 -13248.599 -13248.599 335.83174 335.83174 67797.046 67797.046 -11.831199 -11.831199 7000 -13078.283 -13078.283 -13250.141 -13250.141 332.47034 332.47034 67809.838 67809.838 -329.12037 -329.12037 Loop time of 112.899 on 1 procs for 1000 steps with 4000 atoms Performance: 0.765 ns/day, 31.361 hours/ns, 8.857 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.56 | 112.56 | 112.56 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057177 | 0.057177 | 0.057177 | 0.0 | 0.05 Output | 2.69e-05 | 2.69e-05 | 2.69e-05 | 0.0 | 0.00 Modify | 0.24131 | 0.24131 | 0.24131 | 0.0 | 0.21 Other | | 0.03809 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330770.0 ave 330770 max 330770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330770 Ave neighs/atom = 82.692500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.195668138124, Press = 23.8798167374314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13078.283 -13078.283 -13250.141 -13250.141 332.47034 332.47034 67809.838 67809.838 -329.12037 -329.12037 8000 -13077.049 -13077.049 -13247.789 -13247.789 330.3093 330.3093 67740.969 67740.969 613.24692 613.24692 Loop time of 112.995 on 1 procs for 1000 steps with 4000 atoms Performance: 0.765 ns/day, 31.388 hours/ns, 8.850 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.52 | 112.52 | 112.52 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059083 | 0.059083 | 0.059083 | 0.0 | 0.05 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.38207 | 0.38207 | 0.38207 | 0.0 | 0.34 Other | | 0.03826 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330820.0 ave 330820 max 330820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330820 Ave neighs/atom = 82.705000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.702791628772, Press = -13.5379281322773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13077.049 -13077.049 -13247.789 -13247.789 330.3093 330.3093 67740.969 67740.969 613.24692 613.24692 9000 -13069.064 -13069.064 -13246.941 -13246.941 344.11641 344.11641 67879.192 67879.192 -710.02693 -710.02693 Loop time of 115.446 on 1 procs for 1000 steps with 4000 atoms Performance: 0.748 ns/day, 32.068 hours/ns, 8.662 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.98 | 114.98 | 114.98 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057897 | 0.057897 | 0.057897 | 0.0 | 0.05 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.36164 | 0.36164 | 0.36164 | 0.0 | 0.31 Other | | 0.04791 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331060.0 ave 331060 max 331060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331060 Ave neighs/atom = 82.765000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.294916342488, Press = 7.16053008016949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13069.064 -13069.064 -13246.941 -13246.941 344.11641 344.11641 67879.192 67879.192 -710.02693 -710.02693 10000 -13079.953 -13079.953 -13249.185 -13249.185 327.38971 327.38971 67742.106 67742.106 493.57951 493.57951 Loop time of 109.097 on 1 procs for 1000 steps with 4000 atoms Performance: 0.792 ns/day, 30.305 hours/ns, 9.166 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.68 | 108.68 | 108.68 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12761 | 0.12761 | 0.12761 | 0.0 | 0.12 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.27253 | 0.27253 | 0.27253 | 0.0 | 0.25 Other | | 0.01793 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330520.0 ave 330520 max 330520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330520 Ave neighs/atom = 82.630000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.442110773141, Press = 2.32407811522855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13079.953 -13079.953 -13249.185 -13249.185 327.38971 327.38971 67742.106 67742.106 493.57951 493.57951 11000 -13080.547 -13080.547 -13249.679 -13249.679 327.19688 327.19688 67826.366 67826.366 -485.47011 -485.47011 Loop time of 113.831 on 1 procs for 1000 steps with 4000 atoms Performance: 0.759 ns/day, 31.620 hours/ns, 8.785 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.37 | 113.37 | 113.37 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17807 | 0.17807 | 0.17807 | 0.0 | 0.16 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.24647 | 0.24647 | 0.24647 | 0.0 | 0.22 Other | | 0.03816 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331022.0 ave 331022 max 331022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331022 Ave neighs/atom = 82.755500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.39006694917, Press = 1.31554658262381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13080.547 -13080.547 -13249.679 -13249.679 327.19688 327.19688 67826.366 67826.366 -485.47011 -485.47011 12000 -13077.506 -13077.506 -13247.403 -13247.403 328.6764 328.6764 67683.138 67683.138 1293.6459 1293.6459 Loop time of 106.675 on 1 procs for 1000 steps with 4000 atoms Performance: 0.810 ns/day, 29.632 hours/ns, 9.374 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.19 | 106.19 | 106.19 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067584 | 0.067584 | 0.067584 | 0.0 | 0.06 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.33415 | 0.33415 | 0.33415 | 0.0 | 0.31 Other | | 0.08632 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330762.0 ave 330762 max 330762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330762 Ave neighs/atom = 82.690500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.015455875314, Press = 1.71931677215404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13077.506 -13077.506 -13247.403 -13247.403 328.6764 328.6764 67683.138 67683.138 1293.6459 1293.6459 13000 -13073.343 -13073.343 -13246.397 -13246.397 334.78382 334.78382 67910.612 67910.612 -1117.9806 -1117.9806 Loop time of 102.523 on 1 procs for 1000 steps with 4000 atoms Performance: 0.843 ns/day, 28.479 hours/ns, 9.754 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.18 | 102.18 | 102.18 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037225 | 0.037225 | 0.037225 | 0.0 | 0.04 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.27055 | 0.27055 | 0.27055 | 0.0 | 0.26 Other | | 0.03824 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331186.0 ave 331186 max 331186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331186 Ave neighs/atom = 82.796500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.153229460958, Press = -2.13199008434404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13073.343 -13073.343 -13246.397 -13246.397 334.78382 334.78382 67910.612 67910.612 -1117.9806 -1117.9806 14000 -13077.277 -13077.277 -13252.312 -13252.312 338.61671 338.61671 67639.331 67639.331 1420.475 1420.475 Loop time of 97.7121 on 1 procs for 1000 steps with 4000 atoms Performance: 0.884 ns/day, 27.142 hours/ns, 10.234 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.338 | 97.338 | 97.338 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057026 | 0.057026 | 0.057026 | 0.0 | 0.06 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.27955 | 0.27955 | 0.27955 | 0.0 | 0.29 Other | | 0.03793 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330474.0 ave 330474 max 330474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330474 Ave neighs/atom = 82.618500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.299864641711, Press = 2.40443069494094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13077.277 -13077.277 -13252.312 -13252.312 338.61671 338.61671 67639.331 67639.331 1420.475 1420.475 15000 -13076.059 -13076.059 -13247.177 -13247.177 331.04005 331.04005 67865.714 67865.714 -644.01944 -644.01944 Loop time of 108.658 on 1 procs for 1000 steps with 4000 atoms Performance: 0.795 ns/day, 30.183 hours/ns, 9.203 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.17 | 108.17 | 108.17 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09058 | 0.09058 | 0.09058 | 0.0 | 0.08 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.36156 | 0.36156 | 0.36156 | 0.0 | 0.33 Other | | 0.03835 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331326.0 ave 331326 max 331326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331326 Ave neighs/atom = 82.831500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.243097635411, Press = 1.79234460592644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13076.059 -13076.059 -13247.177 -13247.177 331.04005 331.04005 67865.714 67865.714 -644.01944 -644.01944 16000 -13080.247 -13080.247 -13252.696 -13252.696 333.61493 333.61493 67721.706 67721.706 450.00637 450.00637 Loop time of 100.13 on 1 procs for 1000 steps with 4000 atoms Performance: 0.863 ns/day, 27.814 hours/ns, 9.987 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.65 | 99.65 | 99.65 | 0.0 | 99.52 Neigh | 0.031161 | 0.031161 | 0.031161 | 0.0 | 0.03 Comm | 0.076876 | 0.076876 | 0.076876 | 0.0 | 0.08 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.33406 | 0.33406 | 0.33406 | 0.0 | 0.33 Other | | 0.03771 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330922.0 ave 330922 max 330922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330922 Ave neighs/atom = 82.730500 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.398089626679, Press = -0.93268392095791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13080.247 -13080.247 -13252.696 -13252.696 333.61493 333.61493 67721.706 67721.706 450.00637 450.00637 17000 -13072.522 -13072.522 -13247.112 -13247.112 337.75731 337.75731 67903.007 67903.007 -1059.9685 -1059.9685 Loop time of 107.948 on 1 procs for 1000 steps with 4000 atoms Performance: 0.800 ns/day, 29.985 hours/ns, 9.264 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.42 | 107.42 | 107.42 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077146 | 0.077146 | 0.077146 | 0.0 | 0.07 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.41678 | 0.41678 | 0.41678 | 0.0 | 0.39 Other | | 0.03807 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331004.0 ave 331004 max 331004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331004 Ave neighs/atom = 82.751000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.383538421759, Press = 2.04180388651424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13072.522 -13072.522 -13247.112 -13247.112 337.75731 337.75731 67903.007 67903.007 -1059.9685 -1059.9685 18000 -13078.737 -13078.737 -13248.224 -13248.224 327.88339 327.88339 67706.404 67706.404 952.42255 952.42255 Loop time of 102.694 on 1 procs for 1000 steps with 4000 atoms Performance: 0.841 ns/day, 28.526 hours/ns, 9.738 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.26 | 102.26 | 102.26 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079858 | 0.079858 | 0.079858 | 0.0 | 0.08 Output | 2.56e-05 | 2.56e-05 | 2.56e-05 | 0.0 | 0.00 Modify | 0.33639 | 0.33639 | 0.33639 | 0.0 | 0.33 Other | | 0.01795 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330584.0 ave 330584 max 330584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330584 Ave neighs/atom = 82.646000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.457895011193, Press = 0.116342668679089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13078.737 -13078.737 -13248.224 -13248.224 327.88339 327.88339 67706.404 67706.404 952.42255 952.42255 19000 -13069.453 -13069.453 -13245.931 -13245.931 341.40884 341.40884 67855.311 67855.311 -398.4509 -398.4509 Loop time of 100.869 on 1 procs for 1000 steps with 4000 atoms Performance: 0.857 ns/day, 28.019 hours/ns, 9.914 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.55 | 100.55 | 100.55 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076956 | 0.076956 | 0.076956 | 0.0 | 0.08 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.22077 | 0.22077 | 0.22077 | 0.0 | 0.22 Other | | 0.01805 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331036.0 ave 331036 max 331036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331036 Ave neighs/atom = 82.759000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.564089708694, Press = 0.677102640506411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13069.453 -13069.453 -13245.931 -13245.931 341.40884 341.40884 67855.311 67855.311 -398.4509 -398.4509 20000 -13079.151 -13079.151 -13250.229 -13250.229 330.96149 330.96149 67772.875 67772.875 113.98901 113.98901 Loop time of 96.8173 on 1 procs for 1000 steps with 4000 atoms Performance: 0.892 ns/day, 26.894 hours/ns, 10.329 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.321 | 96.321 | 96.321 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15804 | 0.15804 | 0.15804 | 0.0 | 0.16 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.30045 | 0.30045 | 0.30045 | 0.0 | 0.31 Other | | 0.03819 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330646.0 ave 330646 max 330646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330646 Ave neighs/atom = 82.661500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.639700768741, Press = 0.481660922673418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13079.151 -13079.151 -13250.229 -13250.229 330.96149 330.96149 67772.875 67772.875 113.98901 113.98901 21000 -13073.969 -13073.969 -13247.843 -13247.843 336.37182 336.37182 67795.996 67795.996 66.378148 66.378148 Loop time of 102.625 on 1 procs for 1000 steps with 4000 atoms Performance: 0.842 ns/day, 28.507 hours/ns, 9.744 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.23 | 102.23 | 102.23 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076836 | 0.076836 | 0.076836 | 0.0 | 0.07 Output | 6.35e-05 | 6.35e-05 | 6.35e-05 | 0.0 | 0.00 Modify | 0.25632 | 0.25632 | 0.25632 | 0.0 | 0.25 Other | | 0.05833 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330876.0 ave 330876 max 330876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330876 Ave neighs/atom = 82.719000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.675564202732, Press = -0.52746893355325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13073.969 -13073.969 -13247.843 -13247.843 336.37182 336.37182 67795.996 67795.996 66.378148 66.378148 22000 -13073.58 -13073.58 -13248.507 -13248.507 338.40926 338.40926 67801.659 67801.659 -77.386741 -77.386741 Loop time of 104.721 on 1 procs for 1000 steps with 4000 atoms Performance: 0.825 ns/day, 29.089 hours/ns, 9.549 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.33 | 104.33 | 104.33 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042393 | 0.042393 | 0.042393 | 0.0 | 0.04 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.31031 | 0.31031 | 0.31031 | 0.0 | 0.30 Other | | 0.03803 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330820.0 ave 330820 max 330820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330820 Ave neighs/atom = 82.705000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.638804664709, Press = 0.75326585562061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13073.58 -13073.58 -13248.507 -13248.507 338.40926 338.40926 67801.659 67801.659 -77.386741 -77.386741 23000 -13076.488 -13076.488 -13247.928 -13247.928 331.66319 331.66319 67745.012 67745.012 537.01297 537.01297 Loop time of 106.035 on 1 procs for 1000 steps with 4000 atoms Performance: 0.815 ns/day, 29.454 hours/ns, 9.431 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.6 | 105.6 | 105.6 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057306 | 0.057306 | 0.057306 | 0.0 | 0.05 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.30215 | 0.30215 | 0.30215 | 0.0 | 0.28 Other | | 0.07816 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330870.0 ave 330870 max 330870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330870 Ave neighs/atom = 82.717500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.66224805167, Press = -1.35825998270799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13076.488 -13076.488 -13247.928 -13247.928 331.66319 331.66319 67745.012 67745.012 537.01297 537.01297 24000 -13077.206 -13077.206 -13249.042 -13249.042 332.42679 332.42679 67843.453 67843.453 -587.92846 -587.92846 Loop time of 95.6124 on 1 procs for 1000 steps with 4000 atoms Performance: 0.904 ns/day, 26.559 hours/ns, 10.459 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.14 | 95.14 | 95.14 | 0.0 | 99.51 Neigh | 0.0091349 | 0.0091349 | 0.0091349 | 0.0 | 0.01 Comm | 0.05796 | 0.05796 | 0.05796 | 0.0 | 0.06 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.36137 | 0.36137 | 0.36137 | 0.0 | 0.38 Other | | 0.04365 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330682.0 ave 330682 max 330682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330682 Ave neighs/atom = 82.670500 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.63404780864, Press = 2.36201786487816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13077.206 -13077.206 -13249.042 -13249.042 332.42679 332.42679 67843.453 67843.453 -587.92846 -587.92846 25000 -13073.896 -13073.896 -13247.597 -13247.597 336.03705 336.03705 67759.087 67759.087 450.05884 450.05884 Loop time of 95.4716 on 1 procs for 1000 steps with 4000 atoms Performance: 0.905 ns/day, 26.520 hours/ns, 10.474 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.077 | 95.077 | 95.077 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056912 | 0.056912 | 0.056912 | 0.0 | 0.06 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.24935 | 0.24935 | 0.24935 | 0.0 | 0.26 Other | | 0.08824 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330664.0 ave 330664 max 330664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330664 Ave neighs/atom = 82.666000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.687493200677, Press = -1.70678236097522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13073.896 -13073.896 -13247.597 -13247.597 336.03705 336.03705 67759.087 67759.087 450.05884 450.05884 26000 -13079.837 -13079.837 -13249.657 -13249.657 328.52893 328.52893 67788.012 67788.012 -81.831193 -81.831193 Loop time of 104.66 on 1 procs for 1000 steps with 4000 atoms Performance: 0.826 ns/day, 29.072 hours/ns, 9.555 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.17 | 104.17 | 104.17 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05818 | 0.05818 | 0.05818 | 0.0 | 0.06 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.34567 | 0.34567 | 0.34567 | 0.0 | 0.33 Other | | 0.08854 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330976.0 ave 330976 max 330976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330976 Ave neighs/atom = 82.744000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.708388339861, Press = 1.34103790029591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13079.837 -13079.837 -13249.657 -13249.657 328.52893 328.52893 67788.012 67788.012 -81.831193 -81.831193 27000 -13072.535 -13072.535 -13245.57 -13245.57 334.74891 334.74891 67845.684 67845.684 -312.07515 -312.07515 Loop time of 95.3236 on 1 procs for 1000 steps with 4000 atoms Performance: 0.906 ns/day, 26.479 hours/ns, 10.491 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.909 | 94.909 | 94.909 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056747 | 0.056747 | 0.056747 | 0.0 | 0.06 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.33959 | 0.33959 | 0.33959 | 0.0 | 0.36 Other | | 0.01797 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330890.0 ave 330890 max 330890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330890 Ave neighs/atom = 82.722500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.707397174267, Press = 0.131873488446967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13072.535 -13072.535 -13245.57 -13245.57 334.74891 334.74891 67845.684 67845.684 -312.07515 -312.07515 28000 -13074.288 -13074.288 -13249.056 -13249.056 338.10122 338.10122 67765.673 67765.673 360.75224 360.75224 Loop time of 97.7653 on 1 procs for 1000 steps with 4000 atoms Performance: 0.884 ns/day, 27.157 hours/ns, 10.229 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.406 | 97.406 | 97.406 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086903 | 0.086903 | 0.086903 | 0.0 | 0.09 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.25462 | 0.25462 | 0.25462 | 0.0 | 0.26 Other | | 0.01809 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330718.0 ave 330718 max 330718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330718 Ave neighs/atom = 82.679500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.75731013409, Press = 0.433997615116943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13074.288 -13074.288 -13249.056 -13249.056 338.10122 338.10122 67765.673 67765.673 360.75224 360.75224 29000 -13075.432 -13075.432 -13252.008 -13252.008 341.59667 341.59667 67851.772 67851.772 -818.84419 -818.84419 Loop time of 95.0687 on 1 procs for 1000 steps with 4000 atoms Performance: 0.909 ns/day, 26.408 hours/ns, 10.519 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.747 | 94.747 | 94.747 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060921 | 0.060921 | 0.060921 | 0.0 | 0.06 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.2424 | 0.2424 | 0.2424 | 0.0 | 0.25 Other | | 0.01792 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330942.0 ave 330942 max 330942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330942 Ave neighs/atom = 82.735500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.733480292486, Press = -0.132605589060127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13075.432 -13075.432 -13252.008 -13252.008 341.59667 341.59667 67851.772 67851.772 -818.84419 -818.84419 30000 -13083.815 -13083.815 -13250.771 -13250.771 322.98775 322.98775 67634.837 67634.837 1474.188 1474.188 Loop time of 94.0975 on 1 procs for 1000 steps with 4000 atoms Performance: 0.918 ns/day, 26.138 hours/ns, 10.627 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.64 | 93.64 | 93.64 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057361 | 0.057361 | 0.057361 | 0.0 | 0.06 Output | 2.63e-05 | 2.63e-05 | 2.63e-05 | 0.0 | 0.00 Modify | 0.32194 | 0.32194 | 0.32194 | 0.0 | 0.34 Other | | 0.07793 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330764.0 ave 330764 max 330764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330764 Ave neighs/atom = 82.691000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.696173558041, Press = 1.285238663914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13083.815 -13083.815 -13250.771 -13250.771 322.98775 322.98775 67634.837 67634.837 1474.188 1474.188 31000 -13081.485 -13081.485 -13252.735 -13252.735 331.2949 331.2949 67913.554 67913.554 -1641.3325 -1641.3325 Loop time of 104.159 on 1 procs for 1000 steps with 4000 atoms Performance: 0.830 ns/day, 28.933 hours/ns, 9.601 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.78 | 103.78 | 103.78 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05755 | 0.05755 | 0.05755 | 0.0 | 0.06 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.29977 | 0.29977 | 0.29977 | 0.0 | 0.29 Other | | 0.01778 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331126.0 ave 331126 max 331126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331126 Ave neighs/atom = 82.781500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.567108632577, Press = -0.483124703775941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13081.485 -13081.485 -13252.735 -13252.735 331.2949 331.2949 67913.554 67913.554 -1641.3325 -1641.3325 32000 -13079.195 -13079.195 -13250.764 -13250.764 331.91202 331.91202 67731.399 67731.399 497.48175 497.48175 Loop time of 98.653 on 1 procs for 1000 steps with 4000 atoms Performance: 0.876 ns/day, 27.404 hours/ns, 10.137 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.257 | 98.257 | 98.257 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097328 | 0.097328 | 0.097328 | 0.0 | 0.10 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.28065 | 0.28065 | 0.28065 | 0.0 | 0.28 Other | | 0.01784 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330506.0 ave 330506 max 330506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330506 Ave neighs/atom = 82.626500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.556716072585, Press = 0.50079767952834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13079.195 -13079.195 -13250.764 -13250.764 331.91202 331.91202 67731.399 67731.399 497.48175 497.48175 33000 -13071.852 -13071.852 -13245.592 -13245.592 336.11248 336.11248 67846.541 67846.541 -270.38035 -270.38035 Loop time of 83.8585 on 1 procs for 1000 steps with 4000 atoms Performance: 1.030 ns/day, 23.294 hours/ns, 11.925 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.463 | 83.463 | 83.463 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096731 | 0.096731 | 0.096731 | 0.0 | 0.12 Output | 2.69e-05 | 2.69e-05 | 2.69e-05 | 0.0 | 0.00 Modify | 0.28063 | 0.28063 | 0.28063 | 0.0 | 0.33 Other | | 0.01795 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330982.0 ave 330982 max 330982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330982 Ave neighs/atom = 82.745500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.564218884182, Press = -0.209863161120443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13071.852 -13071.852 -13245.592 -13245.592 336.11248 336.11248 67846.541 67846.541 -270.38035 -270.38035 34000 -13077.381 -13077.381 -13250.191 -13250.191 334.3123 334.3123 67757.313 67757.313 302.15726 302.15726 Loop time of 88.0946 on 1 procs for 1000 steps with 4000 atoms Performance: 0.981 ns/day, 24.471 hours/ns, 11.351 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.611 | 87.611 | 87.611 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12754 | 0.12754 | 0.12754 | 0.0 | 0.14 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.31827 | 0.31827 | 0.31827 | 0.0 | 0.36 Other | | 0.0379 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330606.0 ave 330606 max 330606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330606 Ave neighs/atom = 82.651500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.632523071806, Press = 0.405854121673093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13077.381 -13077.381 -13250.191 -13250.191 334.3123 334.3123 67757.313 67757.313 302.15726 302.15726 35000 -13074.172 -13074.172 -13249.602 -13249.602 339.38244 339.38244 67888.669 67888.669 -1062.878 -1062.878 Loop time of 84.961 on 1 procs for 1000 steps with 4000 atoms Performance: 1.017 ns/day, 23.600 hours/ns, 11.770 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.61 | 84.61 | 84.61 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037098 | 0.037098 | 0.037098 | 0.0 | 0.04 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.29569 | 0.29569 | 0.29569 | 0.0 | 0.35 Other | | 0.01816 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330924.0 ave 330924 max 330924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330924 Ave neighs/atom = 82.731000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.624212760804, Press = 0.287465116875137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13074.172 -13074.172 -13249.602 -13249.602 339.38244 339.38244 67888.669 67888.669 -1062.878 -1062.878 36000 -13074.175 -13074.175 -13249.385 -13249.385 338.95477 338.95477 67684.182 67684.182 1205.1004 1205.1004 Loop time of 84.0815 on 1 procs for 1000 steps with 4000 atoms Performance: 1.028 ns/day, 23.356 hours/ns, 11.893 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.763 | 83.763 | 83.763 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037212 | 0.037212 | 0.037212 | 0.0 | 0.04 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.23975 | 0.23975 | 0.23975 | 0.0 | 0.29 Other | | 0.04154 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330414.0 ave 330414 max 330414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330414 Ave neighs/atom = 82.603500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.693222857283, Press = 0.0482299542233052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13074.175 -13074.175 -13249.385 -13249.385 338.95477 338.95477 67684.182 67684.182 1205.1004 1205.1004 37000 -13074.62 -13074.62 -13247.557 -13247.557 334.55734 334.55734 67919.187 67919.187 -1279.4953 -1279.4953 Loop time of 81.7868 on 1 procs for 1000 steps with 4000 atoms Performance: 1.056 ns/day, 22.719 hours/ns, 12.227 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.513 | 81.513 | 81.513 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036672 | 0.036672 | 0.036672 | 0.0 | 0.04 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.21957 | 0.21957 | 0.21957 | 0.0 | 0.27 Other | | 0.01781 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331088.0 ave 331088 max 331088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331088 Ave neighs/atom = 82.772000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.700573074885, Press = 0.228243898588294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13074.62 -13074.62 -13247.557 -13247.557 334.55734 334.55734 67919.187 67919.187 -1279.4953 -1279.4953 38000 -13079.018 -13079.018 -13250.675 -13250.675 332.0812 332.0812 67708.55 67708.55 753.71849 753.71849 Loop time of 85.4684 on 1 procs for 1000 steps with 4000 atoms Performance: 1.011 ns/day, 23.741 hours/ns, 11.700 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.172 | 85.172 | 85.172 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037566 | 0.037566 | 0.037566 | 0.0 | 0.04 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.24132 | 0.24132 | 0.24132 | 0.0 | 0.28 Other | | 0.01799 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330454.0 ave 330454 max 330454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330454 Ave neighs/atom = 82.613500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.693717764395, Press = 0.0701304496936373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13079.018 -13079.018 -13250.675 -13250.675 332.0812 332.0812 67708.55 67708.55 753.71849 753.71849 39000 -13075.939 -13075.939 -13249.775 -13249.775 336.29667 336.29667 67830.687 67830.687 -451.54917 -451.54917 Loop time of 83.8429 on 1 procs for 1000 steps with 4000 atoms Performance: 1.030 ns/day, 23.290 hours/ns, 11.927 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.492 | 83.492 | 83.492 | 0.0 | 99.58 Neigh | 0.013186 | 0.013186 | 0.013186 | 0.0 | 0.02 Comm | 0.057145 | 0.057145 | 0.057145 | 0.0 | 0.07 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.26246 | 0.26246 | 0.26246 | 0.0 | 0.31 Other | | 0.01795 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330770.0 ave 330770 max 330770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330770 Ave neighs/atom = 82.692500 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.671513744658, Press = -0.00430886712604656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13075.939 -13075.939 -13249.775 -13249.775 336.29667 336.29667 67830.687 67830.687 -451.54917 -451.54917 40000 -13075.787 -13075.787 -13244.335 -13244.335 326.06735 326.06735 67798.203 67798.203 237.57855 237.57855 Loop time of 89.0838 on 1 procs for 1000 steps with 4000 atoms Performance: 0.970 ns/day, 24.745 hours/ns, 11.225 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.791 | 88.791 | 88.791 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056598 | 0.056598 | 0.056598 | 0.0 | 0.06 Output | 4.96e-05 | 4.96e-05 | 4.96e-05 | 0.0 | 0.00 Modify | 0.21855 | 0.21855 | 0.21855 | 0.0 | 0.25 Other | | 0.01762 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330778.0 ave 330778 max 330778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330778 Ave neighs/atom = 82.694500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.638953473891, Press = 0.505377228839178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13075.787 -13075.787 -13244.335 -13244.335 326.06735 326.06735 67798.203 67798.203 237.57855 237.57855 41000 -13079.274 -13079.274 -13249.368 -13249.368 329.05837 329.05837 67794.596 67794.596 -99.880183 -99.880183 Loop time of 85.6132 on 1 procs for 1000 steps with 4000 atoms Performance: 1.009 ns/day, 23.781 hours/ns, 11.680 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.299 | 85.299 | 85.299 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036655 | 0.036655 | 0.036655 | 0.0 | 0.04 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.25945 | 0.25945 | 0.25945 | 0.0 | 0.30 Other | | 0.01788 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330812.0 ave 330812 max 330812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330812 Ave neighs/atom = 82.703000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.63030915127, Press = -0.400122075501941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13079.274 -13079.274 -13249.368 -13249.368 329.05837 329.05837 67794.596 67794.596 -99.880183 -99.880183 42000 -13073.422 -13073.422 -13251.557 -13251.557 344.61327 344.61327 67758.879 67758.879 263.59312 263.59312 Loop time of 82.7124 on 1 procs for 1000 steps with 4000 atoms Performance: 1.045 ns/day, 22.976 hours/ns, 12.090 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.38 | 82.38 | 82.38 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056676 | 0.056676 | 0.056676 | 0.0 | 0.07 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.23829 | 0.23829 | 0.23829 | 0.0 | 0.29 Other | | 0.03765 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330898.0 ave 330898 max 330898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330898 Ave neighs/atom = 82.724500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.627494603623, Press = 0.912713919839004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13073.422 -13073.422 -13251.557 -13251.557 344.61327 344.61327 67758.879 67758.879 263.59312 263.59312 43000 -13078.724 -13078.724 -13248.551 -13248.551 328.54181 328.54181 67909.238 67909.238 -1223.9536 -1223.9536 Loop time of 88.0183 on 1 procs for 1000 steps with 4000 atoms Performance: 0.982 ns/day, 24.450 hours/ns, 11.361 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.636 | 87.636 | 87.636 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038791 | 0.038791 | 0.038791 | 0.0 | 0.04 Output | 3.36e-05 | 3.36e-05 | 3.36e-05 | 0.0 | 0.00 Modify | 0.32555 | 0.32555 | 0.32555 | 0.0 | 0.37 Other | | 0.01782 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330892.0 ave 330892 max 330892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330892 Ave neighs/atom = 82.723000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.608751214186, Press = -0.991920670464481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13078.724 -13078.724 -13248.551 -13248.551 328.54181 328.54181 67909.238 67909.238 -1223.9536 -1223.9536 44000 -13076.743 -13076.743 -13252.25 -13252.25 339.53016 339.53016 67713.24 67713.24 625.57515 625.57515 Loop time of 85.593 on 1 procs for 1000 steps with 4000 atoms Performance: 1.009 ns/day, 23.776 hours/ns, 11.683 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.279 | 85.279 | 85.279 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056892 | 0.056892 | 0.056892 | 0.0 | 0.07 Output | 5.45e-05 | 5.45e-05 | 5.45e-05 | 0.0 | 0.00 Modify | 0.21945 | 0.21945 | 0.21945 | 0.0 | 0.26 Other | | 0.03783 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330430.0 ave 330430 max 330430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330430 Ave neighs/atom = 82.607500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.562830775876, Press = 0.82721539998393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13076.743 -13076.743 -13252.25 -13252.25 339.53016 339.53016 67713.24 67713.24 625.57515 625.57515 45000 -13075.677 -13075.677 -13247.358 -13247.358 332.12817 332.12817 67805.949 67805.949 -16.635393 -16.635393 Loop time of 84.5003 on 1 procs for 1000 steps with 4000 atoms Performance: 1.022 ns/day, 23.472 hours/ns, 11.834 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.185 | 84.185 | 84.185 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056788 | 0.056788 | 0.056788 | 0.0 | 0.07 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.2411 | 0.2411 | 0.2411 | 0.0 | 0.29 Other | | 0.01782 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331128.0 ave 331128 max 331128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331128 Ave neighs/atom = 82.782000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.5348286886, Press = -0.347979839730354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13075.677 -13075.677 -13247.358 -13247.358 332.12817 332.12817 67805.949 67805.949 -16.635393 -16.635393 46000 -13081.196 -13081.196 -13249.31 -13249.31 325.2287 325.2287 67748.011 67748.011 351.53619 351.53619 Loop time of 83.8031 on 1 procs for 1000 steps with 4000 atoms Performance: 1.031 ns/day, 23.279 hours/ns, 11.933 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.468 | 83.468 | 83.468 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076712 | 0.076712 | 0.076712 | 0.0 | 0.09 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.24026 | 0.24026 | 0.24026 | 0.0 | 0.29 Other | | 0.01775 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330806.0 ave 330806 max 330806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330806 Ave neighs/atom = 82.701500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.508473970231, Press = 0.486190260540392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13081.196 -13081.196 -13249.31 -13249.31 325.2287 325.2287 67748.011 67748.011 351.53619 351.53619 47000 -13074.263 -13074.263 -13245.457 -13245.457 331.18734 331.18734 67867.357 67867.357 -611.51063 -611.51063 Loop time of 85.423 on 1 procs for 1000 steps with 4000 atoms Performance: 1.011 ns/day, 23.729 hours/ns, 11.706 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.103 | 85.103 | 85.103 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077576 | 0.077576 | 0.077576 | 0.0 | 0.09 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.20383 | 0.20383 | 0.20383 | 0.0 | 0.24 Other | | 0.03827 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330948.0 ave 330948 max 330948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330948 Ave neighs/atom = 82.737000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.448641400627, Press = -0.423169414338559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13074.263 -13074.263 -13245.457 -13245.457 331.18734 331.18734 67867.357 67867.357 -611.51063 -611.51063 48000 -13082.528 -13082.528 -13253.31 -13253.31 330.38885 330.38885 67669.759 67669.759 981.46187 981.46187 Loop time of 86.9443 on 1 procs for 1000 steps with 4000 atoms Performance: 0.994 ns/day, 24.151 hours/ns, 11.502 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.659 | 86.659 | 86.659 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056995 | 0.056995 | 0.056995 | 0.0 | 0.07 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.20929 | 0.20929 | 0.20929 | 0.0 | 0.24 Other | | 0.01913 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330596.0 ave 330596 max 330596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330596 Ave neighs/atom = 82.649000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.419771967707, Press = 0.777414780688797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13082.528 -13082.528 -13253.31 -13253.31 330.38885 330.38885 67669.759 67669.759 981.46187 981.46187 49000 -13075.62 -13075.62 -13246.941 -13246.941 331.43227 331.43227 67826.375 67826.375 -269.43827 -269.43827 Loop time of 84.6342 on 1 procs for 1000 steps with 4000 atoms Performance: 1.021 ns/day, 23.510 hours/ns, 11.816 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.294 | 84.294 | 84.294 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036834 | 0.036834 | 0.036834 | 0.0 | 0.04 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.28516 | 0.28516 | 0.28516 | 0.0 | 0.34 Other | | 0.0181 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331170.0 ave 331170 max 331170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331170 Ave neighs/atom = 82.792500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.42341169705, Press = -0.706791218197565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13075.62 -13075.62 -13246.941 -13246.941 331.43227 331.43227 67826.375 67826.375 -269.43827 -269.43827 50000 -13077.098 -13077.098 -13248.359 -13248.359 331.31599 331.31599 67773.703 67773.703 207.29069 207.29069 Loop time of 85.9696 on 1 procs for 1000 steps with 4000 atoms Performance: 1.005 ns/day, 23.880 hours/ns, 11.632 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.694 | 85.694 | 85.694 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059317 | 0.059317 | 0.059317 | 0.0 | 0.07 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.19826 | 0.19826 | 0.19826 | 0.0 | 0.23 Other | | 0.01801 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330736.0 ave 330736 max 330736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330736 Ave neighs/atom = 82.684000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.440562356426, Press = 0.604979550720013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13077.098 -13077.098 -13248.359 -13248.359 331.31599 331.31599 67773.703 67773.703 207.29069 207.29069 51000 -13075.427 -13075.427 -13247.902 -13247.902 333.66428 333.66428 67816.716 67816.716 -170.74346 -170.74346 Loop time of 85.9479 on 1 procs for 1000 steps with 4000 atoms Performance: 1.005 ns/day, 23.874 hours/ns, 11.635 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.626 | 85.626 | 85.626 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077118 | 0.077118 | 0.077118 | 0.0 | 0.09 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.20658 | 0.20658 | 0.20658 | 0.0 | 0.24 Other | | 0.03829 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330786.0 ave 330786 max 330786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330786 Ave neighs/atom = 82.696500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.482513215868, Press = -0.588015559128318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13075.427 -13075.427 -13247.902 -13247.902 333.66428 333.66428 67816.716 67816.716 -170.74346 -170.74346 52000 -13077.368 -13077.368 -13249.081 -13249.081 332.19069 332.19069 67704.255 67704.255 928.67564 928.67564 Loop time of 79.0498 on 1 procs for 1000 steps with 4000 atoms Performance: 1.093 ns/day, 21.958 hours/ns, 12.650 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.756 | 78.756 | 78.756 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036568 | 0.036568 | 0.036568 | 0.0 | 0.05 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.23912 | 0.23912 | 0.23912 | 0.0 | 0.30 Other | | 0.01787 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330602.0 ave 330602 max 330602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330602 Ave neighs/atom = 82.650500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.499615992276, Press = 0.851893839858721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13077.368 -13077.368 -13249.081 -13249.081 332.19069 332.19069 67704.255 67704.255 928.67564 928.67564 53000 -13069.409 -13069.409 -13247.9 -13247.9 345.30176 345.30176 67986.769 67986.769 -1932.6596 -1932.6596 Loop time of 77.223 on 1 procs for 1000 steps with 4000 atoms Performance: 1.119 ns/day, 21.451 hours/ns, 12.950 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.896 | 76.896 | 76.896 | 0.0 | 99.58 Neigh | 0.081905 | 0.081905 | 0.081905 | 0.0 | 0.11 Comm | 0.048199 | 0.048199 | 0.048199 | 0.0 | 0.06 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.17952 | 0.17952 | 0.17952 | 0.0 | 0.23 Other | | 0.01748 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330414.0 ave 330414 max 330414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330414 Ave neighs/atom = 82.603500 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.528938326503, Press = -0.548626284867504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13069.409 -13069.409 -13247.9 -13247.9 345.30176 345.30176 67986.769 67986.769 -1932.6596 -1932.6596 54000 -13078.203 -13078.203 -13250.133 -13250.133 332.61158 332.61158 67677.499 67677.499 1170.6024 1170.6024 Loop time of 77.7384 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.594 hours/ns, 12.864 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.459 | 77.459 | 77.459 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051572 | 0.051572 | 0.051572 | 0.0 | 0.07 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.20912 | 0.20912 | 0.20912 | 0.0 | 0.27 Other | | 0.0185 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330246.0 ave 330246 max 330246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330246 Ave neighs/atom = 82.561500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.534697165323, Press = 0.38966117022795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13078.203 -13078.203 -13250.133 -13250.133 332.61158 332.61158 67677.499 67677.499 1170.6024 1170.6024 55000 -13082.379 -13082.379 -13250.287 -13250.287 324.82949 324.82949 67824.686 67824.686 -574.11333 -574.11333 Loop time of 82.0078 on 1 procs for 1000 steps with 4000 atoms Performance: 1.054 ns/day, 22.780 hours/ns, 12.194 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.71 | 81.71 | 81.71 | 0.0 | 99.64 Neigh | 0.021545 | 0.021545 | 0.021545 | 0.0 | 0.03 Comm | 0.037208 | 0.037208 | 0.037208 | 0.0 | 0.05 Output | 3.36e-05 | 3.36e-05 | 3.36e-05 | 0.0 | 0.00 Modify | 0.22115 | 0.22115 | 0.22115 | 0.0 | 0.27 Other | | 0.01822 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330588.0 ave 330588 max 330588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330588 Ave neighs/atom = 82.647000 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.521640580605, Press = -0.0884806433863304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13082.379 -13082.379 -13250.287 -13250.287 324.82949 324.82949 67824.686 67824.686 -574.11333 -574.11333 56000 -13073.128 -13073.128 -13249.206 -13249.206 340.63581 340.63581 67751.167 67751.167 520.38709 520.38709 Loop time of 82.3713 on 1 procs for 1000 steps with 4000 atoms Performance: 1.049 ns/day, 22.881 hours/ns, 12.140 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.067 | 82.067 | 82.067 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05688 | 0.05688 | 0.05688 | 0.0 | 0.07 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.22938 | 0.22938 | 0.22938 | 0.0 | 0.28 Other | | 0.01799 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330640.0 ave 330640 max 330640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330640 Ave neighs/atom = 82.660000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.489841581812, Press = -0.011210983066326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13073.128 -13073.128 -13249.206 -13249.206 340.63581 340.63581 67751.167 67751.167 520.38709 520.38709 57000 -13080.968 -13080.968 -13251.826 -13251.826 330.53545 330.53545 67823.388 67823.388 -591.87823 -591.87823 Loop time of 86.3365 on 1 procs for 1000 steps with 4000 atoms Performance: 1.001 ns/day, 23.982 hours/ns, 11.583 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.943 | 85.943 | 85.943 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05665 | 0.05665 | 0.05665 | 0.0 | 0.07 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.29913 | 0.29913 | 0.29913 | 0.0 | 0.35 Other | | 0.03793 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330962.0 ave 330962 max 330962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330962 Ave neighs/atom = 82.740500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.474256982828, Press = 0.218266395520928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13080.968 -13080.968 -13251.826 -13251.826 330.53545 330.53545 67823.388 67823.388 -591.87823 -591.87823 58000 -13075.276 -13075.276 -13247.543 -13247.543 333.26077 333.26077 67780.631 67780.631 213.45242 213.45242 Loop time of 79.9694 on 1 procs for 1000 steps with 4000 atoms Performance: 1.080 ns/day, 22.214 hours/ns, 12.505 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.625 | 79.625 | 79.625 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076531 | 0.076531 | 0.076531 | 0.0 | 0.10 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.24956 | 0.24956 | 0.24956 | 0.0 | 0.31 Other | | 0.01797 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330866.0 ave 330866 max 330866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330866 Ave neighs/atom = 82.716500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.441848241668, Press = 0.0725631751058832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13075.276 -13075.276 -13247.543 -13247.543 333.26077 333.26077 67780.631 67780.631 213.45242 213.45242 59000 -13077.217 -13077.217 -13249.073 -13249.073 332.4677 332.4677 67793.517 67793.517 -16.764058 -16.764058 Loop time of 77.8156 on 1 procs for 1000 steps with 4000 atoms Performance: 1.110 ns/day, 21.615 hours/ns, 12.851 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.561 | 77.561 | 77.561 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057191 | 0.057191 | 0.057191 | 0.0 | 0.07 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.17987 | 0.17987 | 0.17987 | 0.0 | 0.23 Other | | 0.01796 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330964.0 ave 330964 max 330964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330964 Ave neighs/atom = 82.741000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.422062859654, Press = 0.000896590133475828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13077.217 -13077.217 -13249.073 -13249.073 332.4677 332.4677 67793.517 67793.517 -16.764058 -16.764058 60000 -13071.641 -13071.641 -13247.298 -13247.298 339.81972 339.81972 67867.393 67867.393 -645.67253 -645.67253 Loop time of 82.9273 on 1 procs for 1000 steps with 4000 atoms Performance: 1.042 ns/day, 23.035 hours/ns, 12.059 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.653 | 82.653 | 82.653 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036731 | 0.036731 | 0.036731 | 0.0 | 0.04 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.21958 | 0.21958 | 0.21958 | 0.0 | 0.26 Other | | 0.01784 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330790.0 ave 330790 max 330790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330790 Ave neighs/atom = 82.697500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.409873960722, Press = -0.36606011239721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13071.641 -13071.641 -13247.298 -13247.298 339.81972 339.81972 67867.393 67867.393 -645.67253 -645.67253 61000 -13079.66 -13079.66 -13250.531 -13250.531 330.56262 330.56262 67718.787 67718.787 625.40923 625.40923 Loop time of 79.2771 on 1 procs for 1000 steps with 4000 atoms Performance: 1.090 ns/day, 22.021 hours/ns, 12.614 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.975 | 78.975 | 78.975 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03839 | 0.03839 | 0.03839 | 0.0 | 0.05 Output | 4.93e-05 | 4.93e-05 | 4.93e-05 | 0.0 | 0.00 Modify | 0.22564 | 0.22564 | 0.22564 | 0.0 | 0.28 Other | | 0.0383 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330630.0 ave 330630 max 330630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330630 Ave neighs/atom = 82.657500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.412588240129, Press = 0.613320788759534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13079.66 -13079.66 -13250.531 -13250.531 330.56262 330.56262 67718.787 67718.787 625.40923 625.40923 62000 -13073.124 -13073.124 -13247.411 -13247.411 337.16981 337.16981 67904.752 67904.752 -1073.1265 -1073.1265 Loop time of 79.2544 on 1 procs for 1000 steps with 4000 atoms Performance: 1.090 ns/day, 22.015 hours/ns, 12.618 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.96 | 78.96 | 78.96 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097075 | 0.097075 | 0.097075 | 0.0 | 0.12 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.15928 | 0.15928 | 0.15928 | 0.0 | 0.20 Other | | 0.03804 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330976.0 ave 330976 max 330976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330976 Ave neighs/atom = 82.744000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.400954436332, Press = -0.435373454050991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13073.124 -13073.124 -13247.411 -13247.411 337.16981 337.16981 67904.752 67904.752 -1073.1265 -1073.1265 63000 -13079.271 -13079.271 -13251.377 -13251.377 332.9507 332.9507 67661.5 67661.5 1194.0501 1194.0501 Loop time of 83.171 on 1 procs for 1000 steps with 4000 atoms Performance: 1.039 ns/day, 23.103 hours/ns, 12.023 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.956 | 82.956 | 82.956 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038208 | 0.038208 | 0.038208 | 0.0 | 0.05 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.15913 | 0.15913 | 0.15913 | 0.0 | 0.19 Other | | 0.01802 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330448.0 ave 330448 max 330448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330448 Ave neighs/atom = 82.612000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.393678229845, Press = 0.530603551521307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13079.271 -13079.271 -13251.377 -13251.377 332.9507 332.9507 67661.5 67661.5 1194.0501 1194.0501 64000 -13075.496 -13075.496 -13250.847 -13250.847 339.22906 339.22906 67864.283 67864.283 -883.15942 -883.15942 Loop time of 77.8373 on 1 procs for 1000 steps with 4000 atoms Performance: 1.110 ns/day, 21.621 hours/ns, 12.847 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.503 | 77.503 | 77.503 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096388 | 0.096388 | 0.096388 | 0.0 | 0.12 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.21984 | 0.21984 | 0.21984 | 0.0 | 0.28 Other | | 0.01762 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331134.0 ave 331134 max 331134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331134 Ave neighs/atom = 82.783500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.381674567443, Press = -0.178257811826197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13075.496 -13075.496 -13250.847 -13250.847 339.22906 339.22906 67864.283 67864.283 -883.15942 -883.15942 65000 -13078.826 -13078.826 -13251.202 -13251.202 333.47287 333.47287 67758.639 67758.639 168.47082 168.47082 Loop time of 81.5297 on 1 procs for 1000 steps with 4000 atoms Performance: 1.060 ns/day, 22.647 hours/ns, 12.265 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.123 | 81.123 | 81.123 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076663 | 0.076663 | 0.076663 | 0.0 | 0.09 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.29174 | 0.29174 | 0.29174 | 0.0 | 0.36 Other | | 0.03794 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330822.0 ave 330822 max 330822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330822 Ave neighs/atom = 82.705500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.366991128388, Press = 0.139403543678834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13078.826 -13078.826 -13251.202 -13251.202 333.47287 333.47287 67758.639 67758.639 168.47082 168.47082 66000 -13072.423 -13072.423 -13245.308 -13245.308 334.45776 334.45776 67813.123 67813.123 44.485831 44.485831 Loop time of 80.797 on 1 procs for 1000 steps with 4000 atoms Performance: 1.069 ns/day, 22.444 hours/ns, 12.377 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.467 | 80.467 | 80.467 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036609 | 0.036609 | 0.036609 | 0.0 | 0.05 Output | 4.07e-05 | 4.07e-05 | 4.07e-05 | 0.0 | 0.00 Modify | 0.27518 | 0.27518 | 0.27518 | 0.0 | 0.34 Other | | 0.01783 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330966.0 ave 330966 max 330966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330966 Ave neighs/atom = 82.741500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.375632590778, Press = -0.169735852019719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13072.423 -13072.423 -13245.308 -13245.308 334.45776 334.45776 67813.123 67813.123 44.485831 44.485831 67000 -13082.211 -13082.211 -13251.953 -13251.953 328.37657 328.37657 67735.275 67735.275 326.02334 326.02334 Loop time of 80.2031 on 1 procs for 1000 steps with 4000 atoms Performance: 1.077 ns/day, 22.279 hours/ns, 12.468 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.942 | 79.942 | 79.942 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061948 | 0.061948 | 0.061948 | 0.0 | 0.08 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.18131 | 0.18131 | 0.18131 | 0.0 | 0.23 Other | | 0.01787 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330790.0 ave 330790 max 330790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330790 Ave neighs/atom = 82.697500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.375203382506, Press = 0.604040199567842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13082.211 -13082.211 -13251.953 -13251.953 328.37657 328.37657 67735.275 67735.275 326.02334 326.02334 68000 -13074.928 -13074.928 -13248.548 -13248.548 335.87892 335.87892 67835.884 67835.884 -428.54983 -428.54983 Loop time of 82.6327 on 1 procs for 1000 steps with 4000 atoms Performance: 1.046 ns/day, 22.954 hours/ns, 12.102 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.333 | 82.333 | 82.333 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037245 | 0.037245 | 0.037245 | 0.0 | 0.05 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.24485 | 0.24485 | 0.24485 | 0.0 | 0.30 Other | | 0.01785 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331126.0 ave 331126 max 331126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331126 Ave neighs/atom = 82.781500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.342882072572, Press = -0.802419735691925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13074.928 -13074.928 -13248.548 -13248.548 335.87892 335.87892 67835.884 67835.884 -428.54983 -428.54983 69000 -13079.258 -13079.258 -13250.094 -13250.094 330.49328 330.49328 67756.101 67756.101 240.94806 240.94806 Loop time of 79.3284 on 1 procs for 1000 steps with 4000 atoms Performance: 1.089 ns/day, 22.036 hours/ns, 12.606 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.1 | 79.1 | 79.1 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037706 | 0.037706 | 0.037706 | 0.0 | 0.05 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.17285 | 0.17285 | 0.17285 | 0.0 | 0.22 Other | | 0.01783 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330744.0 ave 330744 max 330744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330744 Ave neighs/atom = 82.686000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.325788459116, Press = 0.597285578328842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13079.258 -13079.258 -13250.094 -13250.094 330.49328 330.49328 67756.101 67756.101 240.94806 240.94806 70000 -13078.512 -13078.512 -13250.235 -13250.235 332.20859 332.20859 67805.598 67805.598 -238.7818 -238.7818 Loop time of 79.2864 on 1 procs for 1000 steps with 4000 atoms Performance: 1.090 ns/day, 22.024 hours/ns, 12.613 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.992 | 78.992 | 78.992 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037172 | 0.037172 | 0.037172 | 0.0 | 0.05 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.23957 | 0.23957 | 0.23957 | 0.0 | 0.30 Other | | 0.01793 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330958.0 ave 330958 max 330958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330958 Ave neighs/atom = 82.739500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.339142685331, Press = -0.250550046650909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13078.512 -13078.512 -13250.235 -13250.235 332.20859 332.20859 67805.598 67805.598 -238.7818 -238.7818 71000 -13077.791 -13077.791 -13251.894 -13251.894 336.81435 336.81435 67801.916 67801.916 -325.44073 -325.44073 Loop time of 78.9984 on 1 procs for 1000 steps with 4000 atoms Performance: 1.094 ns/day, 21.944 hours/ns, 12.658 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.733 | 78.733 | 78.733 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036866 | 0.036866 | 0.036866 | 0.0 | 0.05 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.1802 | 0.1802 | 0.1802 | 0.0 | 0.23 Other | | 0.04788 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330846.0 ave 330846 max 330846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330846 Ave neighs/atom = 82.711500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.357786749726, Press = 0.424321589860341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13077.791 -13077.791 -13251.894 -13251.894 336.81435 336.81435 67801.916 67801.916 -325.44073 -325.44073 72000 -13078.22 -13078.22 -13248.55 -13248.55 329.51484 329.51484 67708.834 67708.834 895.38093 895.38093 Loop time of 76.0625 on 1 procs for 1000 steps with 4000 atoms Performance: 1.136 ns/day, 21.128 hours/ns, 13.147 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.664 | 75.664 | 75.664 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071431 | 0.071431 | 0.071431 | 0.0 | 0.09 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.28864 | 0.28864 | 0.28864 | 0.0 | 0.38 Other | | 0.03799 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330660.0 ave 330660 max 330660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330660 Ave neighs/atom = 82.665000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.377045265658, Press = -0.569081813937644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13078.22 -13078.22 -13248.55 -13248.55 329.51484 329.51484 67708.834 67708.834 895.38093 895.38093 73000 -13077.221 -13077.221 -13247.267 -13247.267 328.96442 328.96442 67814.127 67814.127 -148.94056 -148.94056 Loop time of 79.9816 on 1 procs for 1000 steps with 4000 atoms Performance: 1.080 ns/day, 22.217 hours/ns, 12.503 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.685 | 79.685 | 79.685 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056811 | 0.056811 | 0.056811 | 0.0 | 0.07 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.20197 | 0.20197 | 0.20197 | 0.0 | 0.25 Other | | 0.03793 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331164.0 ave 331164 max 331164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331164 Ave neighs/atom = 82.791000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.374866942839, Press = 0.721049086580181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13077.221 -13077.221 -13247.267 -13247.267 328.96442 328.96442 67814.127 67814.127 -148.94056 -148.94056 74000 -13079.897 -13079.897 -13248.256 -13248.256 325.70184 325.70184 67742.081 67742.081 529.16909 529.16909 Loop time of 81.3265 on 1 procs for 1000 steps with 4000 atoms Performance: 1.062 ns/day, 22.591 hours/ns, 12.296 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.011 | 81.011 | 81.011 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056733 | 0.056733 | 0.056733 | 0.0 | 0.07 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.20098 | 0.20098 | 0.20098 | 0.0 | 0.25 Other | | 0.05794 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330784.0 ave 330784 max 330784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330784 Ave neighs/atom = 82.696000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.367545464696, Press = -0.384777747639399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13079.897 -13079.897 -13248.256 -13248.256 325.70184 325.70184 67742.081 67742.081 529.16909 529.16909 75000 -13072.943 -13072.943 -13248.803 -13248.803 340.21315 340.21315 67821.468 67821.468 -280.3396 -280.3396 Loop time of 78.6254 on 1 procs for 1000 steps with 4000 atoms Performance: 1.099 ns/day, 21.840 hours/ns, 12.719 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.295 | 78.295 | 78.295 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056652 | 0.056652 | 0.056652 | 0.0 | 0.07 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.23602 | 0.23602 | 0.23602 | 0.0 | 0.30 Other | | 0.03774 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330968.0 ave 330968 max 330968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330968 Ave neighs/atom = 82.742000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.386705335679, Press = 0.337835013955429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13072.943 -13072.943 -13248.803 -13248.803 340.21315 340.21315 67821.468 67821.468 -280.3396 -280.3396 76000 -13080.676 -13080.676 -13249.408 -13249.408 326.42368 326.42368 67794.311 67794.311 -136.39206 -136.39206 Loop time of 81.0919 on 1 procs for 1000 steps with 4000 atoms Performance: 1.065 ns/day, 22.526 hours/ns, 12.332 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.749 | 80.749 | 80.749 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057049 | 0.057049 | 0.057049 | 0.0 | 0.07 Output | 2.67e-05 | 2.67e-05 | 2.67e-05 | 0.0 | 0.00 Modify | 0.26763 | 0.26763 | 0.26763 | 0.0 | 0.33 Other | | 0.01779 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330782.0 ave 330782 max 330782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330782 Ave neighs/atom = 82.695500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.396161237936, Press = -0.0252465218519706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13080.676 -13080.676 -13249.408 -13249.408 326.42368 326.42368 67794.311 67794.311 -136.39206 -136.39206 77000 -13075.215 -13075.215 -13246.282 -13246.282 330.93941 330.93941 67795.952 67795.952 153.69592 153.69592 Loop time of 78.2433 on 1 procs for 1000 steps with 4000 atoms Performance: 1.104 ns/day, 21.734 hours/ns, 12.781 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.971 | 77.971 | 77.971 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056508 | 0.056508 | 0.056508 | 0.0 | 0.07 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.19794 | 0.19794 | 0.19794 | 0.0 | 0.25 Other | | 0.01765 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330784.0 ave 330784 max 330784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330784 Ave neighs/atom = 82.696000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.391228602803, Press = -0.14474387488857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13075.215 -13075.215 -13246.282 -13246.282 330.93941 330.93941 67795.952 67795.952 153.69592 153.69592 78000 -13077.977 -13077.977 -13248.236 -13248.236 329.37675 329.37675 67779.148 67779.148 153.38705 153.38705 Loop time of 77.0734 on 1 procs for 1000 steps with 4000 atoms Performance: 1.121 ns/day, 21.409 hours/ns, 12.975 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.755 | 76.755 | 76.755 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097688 | 0.097688 | 0.097688 | 0.0 | 0.13 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.20305 | 0.20305 | 0.20305 | 0.0 | 0.26 Other | | 0.01784 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330768.0 ave 330768 max 330768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330768 Ave neighs/atom = 82.692000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.368778802718, Press = 0.108660639967774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13077.977 -13077.977 -13248.236 -13248.236 329.37675 329.37675 67779.148 67779.148 153.38705 153.38705 79000 -13078.183 -13078.183 -13247.49 -13247.49 327.53486 327.53486 67776.979 67776.979 239.92516 239.92516 Loop time of 74.6443 on 1 procs for 1000 steps with 4000 atoms Performance: 1.157 ns/day, 20.735 hours/ns, 13.397 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.358 | 74.358 | 74.358 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036423 | 0.036423 | 0.036423 | 0.0 | 0.05 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.23175 | 0.23175 | 0.23175 | 0.0 | 0.31 Other | | 0.01766 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330866.0 ave 330866 max 330866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330866 Ave neighs/atom = 82.716500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.363857513059, Press = 0.0613869186208005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13078.183 -13078.183 -13247.49 -13247.49 327.53486 327.53486 67776.979 67776.979 239.92516 239.92516 80000 -13072.719 -13072.719 -13247.192 -13247.192 337.52993 337.52993 67791.455 67791.455 194.79525 194.79525 Loop time of 78.0264 on 1 procs for 1000 steps with 4000 atoms Performance: 1.107 ns/day, 21.674 hours/ns, 12.816 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.771 | 77.771 | 77.771 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037108 | 0.037108 | 0.037108 | 0.0 | 0.05 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.20057 | 0.20057 | 0.20057 | 0.0 | 0.26 Other | | 0.01783 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330856.0 ave 330856 max 330856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330856 Ave neighs/atom = 82.714000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.370376562919, Press = -0.0296025422859589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13072.719 -13072.719 -13247.192 -13247.192 337.52993 337.52993 67791.455 67791.455 194.79525 194.79525 81000 -13075.048 -13075.048 -13249.417 -13249.417 337.32925 337.32925 67761.619 67761.619 298.97266 298.97266 Loop time of 78.0255 on 1 procs for 1000 steps with 4000 atoms Performance: 1.107 ns/day, 21.674 hours/ns, 12.816 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.77 | 77.77 | 77.77 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037426 | 0.037426 | 0.037426 | 0.0 | 0.05 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.18014 | 0.18014 | 0.18014 | 0.0 | 0.23 Other | | 0.03788 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330886.0 ave 330886 max 330886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330886 Ave neighs/atom = 82.721500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.381641847024, Press = 0.425333606416028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13075.048 -13075.048 -13249.417 -13249.417 337.32925 337.32925 67761.619 67761.619 298.97266 298.97266 82000 -13081.045 -13081.045 -13252.745 -13252.745 332.16517 332.16517 67797.964 67797.964 -364.3889 -364.3889 Loop time of 78.0692 on 1 procs for 1000 steps with 4000 atoms Performance: 1.107 ns/day, 21.686 hours/ns, 12.809 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.736 | 77.736 | 77.736 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056908 | 0.056908 | 0.056908 | 0.0 | 0.07 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.25886 | 0.25886 | 0.25886 | 0.0 | 0.33 Other | | 0.01763 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331094.0 ave 331094 max 331094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331094 Ave neighs/atom = 82.773500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.373025450255, Press = -0.651400657736368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13081.045 -13081.045 -13252.745 -13252.745 332.16517 332.16517 67797.964 67797.964 -364.3889 -364.3889 83000 -13075.785 -13075.785 -13251.252 -13251.252 339.45361 339.45361 67756.569 67756.569 223.76369 223.76369 Loop time of 81.4149 on 1 procs for 1000 steps with 4000 atoms Performance: 1.061 ns/day, 22.615 hours/ns, 12.283 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.049 | 81.049 | 81.049 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037015 | 0.037015 | 0.037015 | 0.0 | 0.05 Output | 6.42e-05 | 6.42e-05 | 6.42e-05 | 0.0 | 0.00 Modify | 0.29131 | 0.29131 | 0.29131 | 0.0 | 0.36 Other | | 0.03799 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330842.0 ave 330842 max 330842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330842 Ave neighs/atom = 82.710500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.376062032189, Press = 0.613376442122743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13075.785 -13075.785 -13251.252 -13251.252 339.45361 339.45361 67756.569 67756.569 223.76369 223.76369 84000 -13076.444 -13076.444 -13250.777 -13250.777 337.25741 337.25741 67832.152 67832.152 -542.67944 -542.67944 Loop time of 79.8576 on 1 procs for 1000 steps with 4000 atoms Performance: 1.082 ns/day, 22.183 hours/ns, 12.522 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.579 | 79.579 | 79.579 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037056 | 0.037056 | 0.037056 | 0.0 | 0.05 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.22087 | 0.22087 | 0.22087 | 0.0 | 0.28 Other | | 0.02083 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330916.0 ave 330916 max 330916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330916 Ave neighs/atom = 82.729000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.371558478594, Press = -0.238226936402013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13076.444 -13076.444 -13250.777 -13250.777 337.25741 337.25741 67832.152 67832.152 -542.67944 -542.67944 85000 -13083.156 -13083.156 -13250.87 -13250.87 324.45493 324.45493 67722.212 67722.212 537.21042 537.21042 Loop time of 78.7653 on 1 procs for 1000 steps with 4000 atoms Performance: 1.097 ns/day, 21.879 hours/ns, 12.696 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.35 | 78.35 | 78.35 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097868 | 0.097868 | 0.097868 | 0.0 | 0.12 Output | 5.41e-05 | 5.41e-05 | 5.41e-05 | 0.0 | 0.00 Modify | 0.2998 | 0.2998 | 0.2998 | 0.0 | 0.38 Other | | 0.01768 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330680.0 ave 330680 max 330680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330680 Ave neighs/atom = 82.670000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.36516884775, Press = 0.137157092779231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13083.156 -13083.156 -13250.87 -13250.87 324.45493 324.45493 67722.212 67722.212 537.21042 537.21042 86000 -13073.396 -13073.396 -13248.162 -13248.162 338.09611 338.09611 67826.286 67826.286 -299.395 -299.395 Loop time of 74.4468 on 1 procs for 1000 steps with 4000 atoms Performance: 1.161 ns/day, 20.680 hours/ns, 13.432 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.134 | 74.134 | 74.134 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036673 | 0.036673 | 0.036673 | 0.0 | 0.05 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.23823 | 0.23823 | 0.23823 | 0.0 | 0.32 Other | | 0.03769 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331106.0 ave 331106 max 331106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331106 Ave neighs/atom = 82.776500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.34299698137, Press = -0.251535369176497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13073.396 -13073.396 -13248.162 -13248.162 338.09611 338.09611 67826.286 67826.286 -299.395 -299.395 87000 -13075.74 -13075.74 -13247.084 -13247.084 331.47712 331.47712 67778.073 67778.073 313.49442 313.49442 Loop time of 67.7158 on 1 procs for 1000 steps with 4000 atoms Performance: 1.276 ns/day, 18.810 hours/ns, 14.768 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.403 | 67.403 | 67.403 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036512 | 0.036512 | 0.036512 | 0.0 | 0.05 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.25884 | 0.25884 | 0.25884 | 0.0 | 0.38 Other | | 0.01782 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330678.0 ave 330678 max 330678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330678 Ave neighs/atom = 82.669500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.346197864896, Press = 0.43141416206655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13075.74 -13075.74 -13247.084 -13247.084 331.47712 331.47712 67778.073 67778.073 313.49442 313.49442 88000 -13072.136 -13072.136 -13248.43 -13248.43 341.05262 341.05262 67825.212 67825.212 -286.40253 -286.40253 Loop time of 65.3492 on 1 procs for 1000 steps with 4000 atoms Performance: 1.322 ns/day, 18.153 hours/ns, 15.302 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.094 | 65.094 | 65.094 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036705 | 0.036705 | 0.036705 | 0.0 | 0.06 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.20038 | 0.20038 | 0.20038 | 0.0 | 0.31 Other | | 0.01778 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330940.0 ave 330940 max 330940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330940 Ave neighs/atom = 82.735000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.343326379933, Press = -0.253747129017656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13072.136 -13072.136 -13248.43 -13248.43 341.05262 341.05262 67825.212 67825.212 -286.40253 -286.40253 89000 -13079.317 -13079.317 -13250.767 -13250.767 331.68315 331.68315 67774.278 67774.278 1.4950946 1.4950946 Loop time of 67.5313 on 1 procs for 1000 steps with 4000 atoms Performance: 1.279 ns/day, 18.759 hours/ns, 14.808 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.256 | 67.256 | 67.256 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057048 | 0.057048 | 0.057048 | 0.0 | 0.08 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.20024 | 0.20024 | 0.20024 | 0.0 | 0.30 Other | | 0.01773 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330858.0 ave 330858 max 330858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330858 Ave neighs/atom = 82.714500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.34820463586, Press = 0.307429876099278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13079.317 -13079.317 -13250.767 -13250.767 331.68315 331.68315 67774.278 67774.278 1.4950946 1.4950946 90000 -13075.383 -13075.383 -13246.449 -13246.449 330.93927 330.93927 67834.086 67834.086 -289.41727 -289.41727 Loop time of 66.25 on 1 procs for 1000 steps with 4000 atoms Performance: 1.304 ns/day, 18.403 hours/ns, 15.094 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.006 | 66.006 | 66.006 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036762 | 0.036762 | 0.036762 | 0.0 | 0.06 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.15987 | 0.15987 | 0.15987 | 0.0 | 0.24 Other | | 0.04782 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330966.0 ave 330966 max 330966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330966 Ave neighs/atom = 82.741500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.349115138329, Press = -0.494809066810945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13075.383 -13075.383 -13246.449 -13246.449 330.93927 330.93927 67834.086 67834.086 -289.41727 -289.41727 91000 -13078.413 -13078.413 -13250.562 -13250.562 333.03353 333.03353 67666.296 67666.296 1206.0517 1206.0517 Loop time of 68.5901 on 1 procs for 1000 steps with 4000 atoms Performance: 1.260 ns/day, 19.053 hours/ns, 14.579 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.306 | 68.306 | 68.306 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066921 | 0.066921 | 0.066921 | 0.0 | 0.10 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.19911 | 0.19911 | 0.19911 | 0.0 | 0.29 Other | | 0.01781 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330774.0 ave 330774 max 330774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330774 Ave neighs/atom = 82.693500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.353880815094, Press = 0.677584215301368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13078.413 -13078.413 -13250.562 -13250.562 333.03353 333.03353 67666.296 67666.296 1206.0517 1206.0517 92000 -13077.844 -13077.844 -13249.684 -13249.684 332.43546 332.43546 67863.963 67863.963 -880.01116 -880.01116 Loop time of 68.916 on 1 procs for 1000 steps with 4000 atoms Performance: 1.254 ns/day, 19.143 hours/ns, 14.510 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.573 | 68.573 | 68.573 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057229 | 0.057229 | 0.057229 | 0.0 | 0.08 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.26831 | 0.26831 | 0.26831 | 0.0 | 0.39 Other | | 0.01787 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331198.0 ave 331198 max 331198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331198 Ave neighs/atom = 82.799500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.345746488165, Press = -0.259638980114041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -13077.844 -13077.844 -13249.684 -13249.684 332.43546 332.43546 67863.963 67863.963 -880.01116 -880.01116 93000 -13082.909 -13082.909 -13253.575 -13253.575 330.16441 330.16441 67732.662 67732.662 219.55677 219.55677 Loop time of 67.0217 on 1 procs for 1000 steps with 4000 atoms Performance: 1.289 ns/day, 18.617 hours/ns, 14.921 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.764 | 66.764 | 66.764 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037464 | 0.037464 | 0.037464 | 0.0 | 0.06 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.19991 | 0.19991 | 0.19991 | 0.0 | 0.30 Other | | 0.01999 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330664.0 ave 330664 max 330664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330664 Ave neighs/atom = 82.666000 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 67792.5726869572 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0