# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.5199999883770943*${_u_distance} variable latticeconst_converted equal 3.5199999883770943*1 lattice fcc ${latticeconst_converted} lattice fcc 3.51999998837709 Lattice spacing in x,y,z = 3.52 3.52 3.52 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000484943 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim EAM_CubicNaturalSpline_AngeloMoody_1995_Ni__MO_800536961967_002 pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43614.2075679625 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2075679625/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2075679625/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2075679625/(1*1*${_u_distance}) variable V0_metal equal 43614.2075679625/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43614.2075679625*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43614.2075679625 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.84 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17648.467 -17648.467 -17800 -17800 293.15 293.15 43614.208 43614.208 3711.0703 3711.0703 1000 4015.0728 4015.0728 -5139.9194 -5139.9194 17710.953 17710.953 368069.83 368069.83 -16487.258 -16487.258 Loop time of 8.70798 on 1 procs for 1000 steps with 4000 atoms Performance: 9.922 ns/day, 2.419 hours/ns, 114.837 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7051 | 6.7051 | 6.7051 | 0.0 | 77.00 Neigh | 1.4798 | 1.4798 | 1.4798 | 0.0 | 16.99 Comm | 0.11816 | 0.11816 | 0.11816 | 0.0 | 1.36 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.37476 | 0.37476 | 0.37476 | 0.0 | 4.30 Other | | 0.03013 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2796 ave 2796 max 2796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 55356 ave 55356 max 55356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55356 Ave neighs/atom = 13.839 Neighbor list builds = 99 Dangerous builds = 98 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.421 | 5.421 | 5.421 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 4015.0728 4015.0728 -5139.9194 -5139.9194 17710.953 17710.953 368069.83 368069.83 -16487.258 -16487.258 2000 1802.2509 1802.2509 -5196.5428 -5196.5428 13539.641 13539.641 514616.77 514616.77 33071.099 33071.099 Loop time of 4.89015 on 1 procs for 1000 steps with 4000 atoms Performance: 17.668 ns/day, 1.358 hours/ns, 204.493 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6909 | 3.6909 | 3.6909 | 0.0 | 75.48 Neigh | 0.73927 | 0.73927 | 0.73927 | 0.0 | 15.12 Comm | 0.068406 | 0.068406 | 0.068406 | 0.0 | 1.40 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.36231 | 0.36231 | 0.36231 | 0.0 | 7.41 Other | | 0.02926 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2430 ave 2430 max 2430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 39964 ave 39964 max 39964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39964 Ave neighs/atom = 9.991 Neighbor list builds = 100 Dangerous builds = 100 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.447 | 5.447 | 5.447 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 1802.2509 1802.2509 -5196.5428 -5196.5428 13539.641 13539.641 514616.77 514616.77 33071.099 33071.099 3000 -303.74171 -303.74171 -5369.2215 -5369.2215 9799.5142 9799.5142 663269.94 663269.94 6896.8842 6896.8842 Loop time of 3.98103 on 1 procs for 1000 steps with 4000 atoms Performance: 21.703 ns/day, 1.106 hours/ns, 251.191 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8666 | 2.8666 | 2.8666 | 0.0 | 72.01 Neigh | 0.69717 | 0.69717 | 0.69717 | 0.0 | 17.51 Comm | 0.065969 | 0.065969 | 0.065969 | 0.0 | 1.66 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.32239 | 0.32239 | 0.32239 | 0.0 | 8.10 Other | | 0.02885 | | | 0.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31834 ave 31834 max 31834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31834 Ave neighs/atom = 7.9585 Neighbor list builds = 99 Dangerous builds = 98 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.467 | 5.467 | 5.467 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -303.74171 -303.74171 -5369.2215 -5369.2215 9799.5142 9799.5142 663269.94 663269.94 6896.8842 6896.8842 4000 -5075.4255 -5075.4255 -5552.0072 -5552.0072 921.97968 921.97968 782389.94 782389.94 321.29731 321.29731 Loop time of 3.84336 on 1 procs for 1000 steps with 4000 atoms Performance: 22.480 ns/day, 1.068 hours/ns, 260.189 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7594 | 2.7594 | 2.7594 | 0.0 | 71.80 Neigh | 0.66642 | 0.66642 | 0.66642 | 0.0 | 17.34 Comm | 0.034542 | 0.034542 | 0.034542 | 0.0 | 0.90 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.37388 | 0.37388 | 0.37388 | 0.0 | 9.73 Other | | 0.009061 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2043 ave 2043 max 2043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27796 ave 27796 max 27796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27796 Ave neighs/atom = 6.949 Neighbor list builds = 100 Dangerous builds = 100 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.478 | 5.478 | 5.478 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -5075.4255 -5075.4255 -5552.0072 -5552.0072 921.97968 921.97968 782389.94 782389.94 321.29731 321.29731 5000 -5116.198 -5116.198 -5543.1736 -5543.1736 826.01331 826.01331 957914.81 957914.81 -913.17391 -913.17391 Loop time of 3.40601 on 1 procs for 1000 steps with 4000 atoms Performance: 25.367 ns/day, 0.946 hours/ns, 293.599 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5179 | 2.5179 | 2.5179 | 0.0 | 73.92 Neigh | 0.49781 | 0.49781 | 0.49781 | 0.0 | 14.62 Comm | 0.042748 | 0.042748 | 0.042748 | 0.0 | 1.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29891 | 0.29891 | 0.29891 | 0.0 | 8.78 Other | | 0.04864 | | | 1.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1897 ave 1897 max 1897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24022 ave 24022 max 24022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24022 Ave neighs/atom = 6.0055 Neighbor list builds = 99 Dangerous builds = 96 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 4874.04919795375, Press = -952.713253317983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.503 | 5.503 | 5.503 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -5116.198 -5116.198 -5543.1736 -5543.1736 826.01331 826.01331 957914.81 957914.81 -913.17391 -913.17391 6000 -5258.2809 -5258.2809 -5586.4258 -5586.4258 634.81862 634.81862 1170543.7 1170543.7 -721.77679 -721.77679 Loop time of 3.47163 on 1 procs for 1000 steps with 4000 atoms Performance: 24.887 ns/day, 0.964 hours/ns, 288.049 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3502 | 2.3502 | 2.3502 | 0.0 | 67.70 Neigh | 0.53126 | 0.53126 | 0.53126 | 0.0 | 15.30 Comm | 0.061566 | 0.061566 | 0.061566 | 0.0 | 1.77 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.52007 | 0.52007 | 0.52007 | 0.0 | 14.98 Other | | 0.008486 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1778 ave 1778 max 1778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20960 ave 20960 max 20960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20960 Ave neighs/atom = 5.24 Neighbor list builds = 99 Dangerous builds = 95 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 3745.20822590368, Press = 721.780933161667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.531 | 5.531 | 5.531 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -5258.2809 -5258.2809 -5586.4258 -5586.4258 634.81862 634.81862 1170543.7 1170543.7 -721.77679 -721.77679 7000 -4492.1594 -4492.1594 -5519.4447 -5519.4447 1987.353 1987.353 1435654 1435654 135.62829 135.62829 Loop time of 2.51594 on 1 procs for 1000 steps with 4000 atoms Performance: 34.341 ns/day, 0.699 hours/ns, 397.465 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8192 | 1.8192 | 1.8192 | 0.0 | 72.31 Neigh | 0.28637 | 0.28637 | 0.28637 | 0.0 | 11.38 Comm | 0.041105 | 0.041105 | 0.041105 | 0.0 | 1.63 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34034 | 0.34034 | 0.34034 | 0.0 | 13.53 Other | | 0.02885 | | | 1.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1664 ave 1664 max 1664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18486 ave 18486 max 18486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18486 Ave neighs/atom = 4.6215 Neighbor list builds = 97 Dangerous builds = 91 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 3613.37181176858, Press = 823.550068265065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.563 | 5.563 | 5.563 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -4492.1594 -4492.1594 -5519.4447 -5519.4447 1987.353 1987.353 1435654 1435654 135.62829 135.62829 8000 -1760.0331 -1760.0331 -5494.7454 -5494.7454 7225.0543 7225.0543 1732113.1 1732113.1 -10162.904 -10162.904 Loop time of 3.07056 on 1 procs for 1000 steps with 4000 atoms Performance: 28.138 ns/day, 0.853 hours/ns, 325.673 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1604 | 2.1604 | 2.1604 | 0.0 | 70.36 Neigh | 0.38811 | 0.38811 | 0.38811 | 0.0 | 12.64 Comm | 0.020052 | 0.020052 | 0.020052 | 0.0 | 0.65 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.49316 | 0.49316 | 0.49316 | 0.0 | 16.06 Other | | 0.008762 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1551 ave 1551 max 1551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16500 ave 16500 max 16500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16500 Ave neighs/atom = 4.125 Neighbor list builds = 97 Dangerous builds = 92 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 3263.56842575987, Press = 683.108229218622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.616 | 5.616 | 5.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -1760.0331 -1760.0331 -5494.7454 -5494.7454 7225.0543 7225.0543 1732113.1 1732113.1 -10162.904 -10162.904 9000 -4570.2716 -4570.2716 -5540.1757 -5540.1757 1876.3451 1876.3451 2019350.9 2019350.9 5797.9494 5797.9494 Loop time of 2.90556 on 1 procs for 1000 steps with 4000 atoms Performance: 29.736 ns/day, 0.807 hours/ns, 344.168 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0309 | 2.0309 | 2.0309 | 0.0 | 69.90 Neigh | 0.35162 | 0.35162 | 0.35162 | 0.0 | 12.10 Comm | 0.039069 | 0.039069 | 0.039069 | 0.0 | 1.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.47507 | 0.47507 | 0.47507 | 0.0 | 16.35 Other | | 0.00884 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1470 ave 1470 max 1470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 3.851 Neighbor list builds = 93 Dangerous builds = 77 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 2888.12095067891, Press = 558.009755029085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.636 | 5.636 | 5.636 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -4570.2716 -4570.2716 -5540.1757 -5540.1757 1876.3451 1876.3451 2019350.9 2019350.9 5797.9494 5797.9494 10000 -5513.8157 -5513.8157 -5522.9339 -5522.9339 17.639776 17.639776 2397292 2397292 -113.34444 -113.34444 Loop time of 3.14164 on 1 procs for 1000 steps with 4000 atoms Performance: 27.502 ns/day, 0.873 hours/ns, 318.305 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0545 | 2.0545 | 2.0545 | 0.0 | 65.39 Neigh | 0.44193 | 0.44193 | 0.44193 | 0.0 | 14.07 Comm | 0.018442 | 0.018442 | 0.018442 | 0.0 | 0.59 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.59778 | 0.59778 | 0.59778 | 0.0 | 19.03 Other | | 0.02898 | | | 0.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1390 ave 1390 max 1390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14304 ave 14304 max 14304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14304 Ave neighs/atom = 3.576 Neighbor list builds = 91 Dangerous builds = 79 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 2635.63285568728, Press = 491.205357000953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.701 | 5.701 | 5.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -5513.8157 -5513.8157 -5522.9339 -5522.9339 17.639776 17.639776 2397292 2397292 -113.34444 -113.34444 11000 -5443.2331 -5443.2331 -5586.4726 -5586.4726 277.1066 277.1066 2697255 2697255 -813.50109 -813.50109 Loop time of 2.82592 on 1 procs for 1000 steps with 4000 atoms Performance: 30.574 ns/day, 0.785 hours/ns, 353.867 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0633 | 2.0633 | 2.0633 | 0.0 | 73.01 Neigh | 0.19866 | 0.19866 | 0.19866 | 0.0 | 7.03 Comm | 0.056758 | 0.056758 | 0.056758 | 0.0 | 2.01 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49713 | 0.49713 | 0.49713 | 0.0 | 17.59 Other | | 0.01003 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1338 ave 1338 max 1338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13740 ave 13740 max 13740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13740 Ave neighs/atom = 3.435 Neighbor list builds = 78 Dangerous builds = 59 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 2372.50800870615, Press = 445.143606689715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.725 | 5.725 | 5.725 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -5443.2331 -5443.2331 -5586.4726 -5586.4726 277.1066 277.1066 2697255 2697255 -813.50109 -813.50109 12000 -5534.2508 -5534.2508 -5553.1074 -5553.1074 36.479278 36.479278 3098909.2 3098909.2 -74.712895 -74.712895 Loop time of 2.84166 on 1 procs for 1000 steps with 4000 atoms Performance: 30.405 ns/day, 0.789 hours/ns, 351.907 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7445 | 1.7445 | 1.7445 | 0.0 | 61.39 Neigh | 0.21865 | 0.21865 | 0.21865 | 0.0 | 7.69 Comm | 0.036933 | 0.036933 | 0.036933 | 0.0 | 1.30 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.81143 | 0.81143 | 0.81143 | 0.0 | 28.55 Other | | 0.03007 | | | 1.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1272 ave 1272 max 1272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13098 ave 13098 max 13098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13098 Ave neighs/atom = 3.2745 Neighbor list builds = 78 Dangerous builds = 59 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 2205.97871985287, Press = 412.176346679426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.775 | 5.775 | 5.775 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -5534.2508 -5534.2508 -5553.1074 -5553.1074 36.479278 36.479278 3098909.2 3098909.2 -74.712895 -74.712895 13000 -5522.6612 -5522.6612 -5538.9969 -5538.9969 31.602695 31.602695 3476814.7 3476814.7 -24.570852 -24.570852 Loop time of 2.7331 on 1 procs for 1000 steps with 4000 atoms Performance: 31.612 ns/day, 0.759 hours/ns, 365.884 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7151 | 1.7151 | 1.7151 | 0.0 | 62.75 Neigh | 0.21402 | 0.21402 | 0.21402 | 0.0 | 7.83 Comm | 0.014631 | 0.014631 | 0.014631 | 0.0 | 0.54 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.75892 | 0.75892 | 0.75892 | 0.0 | 27.77 Other | | 0.03041 | | | 1.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1233 ave 1233 max 1233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12630 ave 12630 max 12630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12630 Ave neighs/atom = 3.1575 Neighbor list builds = 67 Dangerous builds = 45 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 2029.39232023343, Press = 375.634489223144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.83 | 5.83 | 5.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -5522.6612 -5522.6612 -5538.9969 -5538.9969 31.602695 31.602695 3476814.7 3476814.7 -24.570852 -24.570852 14000 -5540.1011 -5540.1011 -5543.1695 -5543.1695 5.9360465 5.9360465 3741438 3741438 -11.94537 -11.94537 Loop time of 2.7139 on 1 procs for 1000 steps with 4000 atoms Performance: 31.836 ns/day, 0.754 hours/ns, 368.474 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7563 | 1.7563 | 1.7563 | 0.0 | 64.72 Neigh | 0.084091 | 0.084091 | 0.084091 | 0.0 | 3.10 Comm | 0.033198 | 0.033198 | 0.033198 | 0.0 | 1.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.82824 | 0.82824 | 0.82824 | 0.0 | 30.52 Other | | 0.01198 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1209 ave 1209 max 1209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12432 ave 12432 max 12432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12432 Ave neighs/atom = 3.108 Neighbor list builds = 45 Dangerous builds = 29 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 1862.22282395429, Press = 342.17439194356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.86 | 5.86 | 5.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -5540.1011 -5540.1011 -5543.1695 -5543.1695 5.9360465 5.9360465 3741438 3741438 -11.94537 -11.94537 15000 -5468.551 -5468.551 -5530.7848 -5530.7848 120.39562 120.39562 3957958.4 3957958.4 6.119821 6.119821 Loop time of 3.01855 on 1 procs for 1000 steps with 4000 atoms Performance: 28.623 ns/day, 0.838 hours/ns, 331.284 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8736 | 1.8736 | 1.8736 | 0.0 | 62.07 Neigh | 0.14291 | 0.14291 | 0.14291 | 0.0 | 4.73 Comm | 0.053169 | 0.053169 | 0.053169 | 0.0 | 1.76 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.88627 | 0.88627 | 0.88627 | 0.0 | 29.36 Other | | 0.06263 | | | 2.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1170 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12304 ave 12304 max 12304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12304 Ave neighs/atom = 3.076 Neighbor list builds = 45 Dangerous builds = 25 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 1730.75125322812, Press = 314.114793356255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.89 | 5.89 | 5.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -5468.551 -5468.551 -5530.7848 -5530.7848 120.39562 120.39562 3957958.4 3957958.4 6.119821 6.119821 16000 -5515.1992 -5515.1992 -5516.9429 -5516.9429 3.3732179 3.3732179 4262268 4262268 1.7515664 1.7515664 Loop time of 2.78302 on 1 procs for 1000 steps with 4000 atoms Performance: 31.045 ns/day, 0.773 hours/ns, 359.322 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6802 | 1.6802 | 1.6802 | 0.0 | 60.37 Neigh | 0.17573 | 0.17573 | 0.17573 | 0.0 | 6.31 Comm | 0.032538 | 0.032538 | 0.032538 | 0.0 | 1.17 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.88193 | 0.88193 | 0.88193 | 0.0 | 31.69 Other | | 0.01263 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1135 ave 1135 max 1135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12156 ave 12156 max 12156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12156 Ave neighs/atom = 3.039 Neighbor list builds = 41 Dangerous builds = 25 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 1612.63762665692, Press = 290.692865111663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.921 | 5.921 | 5.921 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -5515.1992 -5515.1992 -5516.9429 -5516.9429 3.3732179 3.3732179 4262268 4262268 1.7515664 1.7515664 17000 -5489.0926 -5489.0926 -5489.1839 -5489.1839 0.17662915 0.17662915 4586315.7 4586315.7 0.64020181 0.64020181 Loop time of 2.66051 on 1 procs for 1000 steps with 4000 atoms Performance: 32.475 ns/day, 0.739 hours/ns, 375.868 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3398 | 1.3398 | 1.3398 | 0.0 | 50.36 Neigh | 0.10023 | 0.10023 | 0.10023 | 0.0 | 3.77 Comm | 0.012201 | 0.012201 | 0.012201 | 0.0 | 0.46 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 1.1965 | 1.1965 | 1.1965 | 0.0 | 44.97 Other | | 0.01171 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1107 ave 1107 max 1107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12002 ave 12002 max 12002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12002 Ave neighs/atom = 3.0005 Neighbor list builds = 45 Dangerous builds = 27 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 1513.15857977702, Press = 270.096024757172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.954 | 5.954 | 5.954 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -5489.0926 -5489.0926 -5489.1839 -5489.1839 0.17662915 0.17662915 4586315.7 4586315.7 0.64020181 0.64020181 18000 -5035.3169 -5035.3169 -5461.823 -5461.823 825.10499 825.10499 4777436.4 4777436.4 89.297292 89.297292 Loop time of 2.65268 on 1 procs for 1000 steps with 4000 atoms Performance: 32.571 ns/day, 0.737 hours/ns, 376.977 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4944 | 1.4944 | 1.4944 | 0.0 | 56.33 Neigh | 0.10392 | 0.10392 | 0.10392 | 0.0 | 3.92 Comm | 0.010423 | 0.010423 | 0.010423 | 0.0 | 0.39 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 1.03 | 1.03 | 1.03 | 0.0 | 38.83 Other | | 0.01395 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1097 ave 1097 max 1097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11908 ave 11908 max 11908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11908 Ave neighs/atom = 2.977 Neighbor list builds = 18 Dangerous builds = 8 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 1424.35566464287, Press = 252.920023308101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.988 | 5.988 | 5.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -5035.3169 -5035.3169 -5461.823 -5461.823 825.10499 825.10499 4777436.4 4777436.4 89.297292 89.297292 19000 -5448.2763 -5448.2763 -5448.8007 -5448.8007 1.0145673 1.0145673 5036608.7 5036608.7 -0.30696612 -0.30696612 Loop time of 2.69594 on 1 procs for 1000 steps with 4000 atoms Performance: 32.048 ns/day, 0.749 hours/ns, 370.928 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5486 | 1.5486 | 1.5486 | 0.0 | 57.44 Neigh | 0.05025 | 0.05025 | 0.05025 | 0.0 | 1.86 Comm | 0.010538 | 0.010538 | 0.010538 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.0533 | 1.0533 | 1.0533 | 0.0 | 39.07 Other | | 0.03323 | | | 1.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1081 ave 1081 max 1081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11798 ave 11798 max 11798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11798 Ave neighs/atom = 2.9495 Neighbor list builds = 23 Dangerous builds = 16 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 1363.54289560299, Press = 239.02439877663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.023 | 6.023 | 6.023 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -5448.2763 -5448.2763 -5448.8007 -5448.8007 1.0145673 1.0145673 5036608.7 5036608.7 -0.30696612 -0.30696612 20000 -5412.5746 -5412.5746 -5428.3871 -5428.3871 30.590479 30.590479 5353772.5 5353772.5 2.491556 2.491556 Loop time of 2.83448 on 1 procs for 1000 steps with 4000 atoms Performance: 30.482 ns/day, 0.787 hours/ns, 352.798 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4975 | 1.4975 | 1.4975 | 0.0 | 52.83 Neigh | 0.094611 | 0.094611 | 0.094611 | 0.0 | 3.34 Comm | 0.011904 | 0.011904 | 0.011904 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.2178 | 1.2178 | 1.2178 | 0.0 | 42.96 Other | | 0.01266 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1060 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11732 ave 11732 max 11732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11732 Ave neighs/atom = 2.933 Neighbor list builds = 40 Dangerous builds = 28 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 1296.33622482474, Press = 225.171412465212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.06 | 6.06 | 6.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -5412.5746 -5412.5746 -5428.3871 -5428.3871 30.590479 30.590479 5353772.5 5353772.5 2.491556 2.491556 21000 -5418.2527 -5418.2527 -5418.3049 -5418.3049 0.10112649 0.10112649 5654553.6 5654553.6 0.044109773 0.044109773 Loop time of 2.72447 on 1 procs for 1000 steps with 4000 atoms Performance: 31.713 ns/day, 0.757 hours/ns, 367.044 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.424 | 1.424 | 1.424 | 0.0 | 52.27 Neigh | 0.2009 | 0.2009 | 0.2009 | 0.0 | 7.37 Comm | 0.031756 | 0.031756 | 0.031756 | 0.0 | 1.17 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 1.0355 | 1.0355 | 1.0355 | 0.0 | 38.01 Other | | 0.03226 | | | 1.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1047 ave 1047 max 1047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11672 ave 11672 max 11672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11672 Ave neighs/atom = 2.918 Neighbor list builds = 43 Dangerous builds = 23 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 1235.65060649745, Press = 213.696738025939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.098 | 6.098 | 6.098 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -5418.2527 -5418.2527 -5418.3049 -5418.3049 0.10112649 0.10112649 5654553.6 5654553.6 0.044109773 0.044109773 22000 -5411.9512 -5411.9512 -5411.9638 -5411.9638 0.024329279 0.024329279 5893363.1 5893363.1 -0.064520637 -0.064520637 Loop time of 2.98194 on 1 procs for 1000 steps with 4000 atoms Performance: 28.974 ns/day, 0.828 hours/ns, 335.352 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6146 | 1.6146 | 1.6146 | 0.0 | 54.15 Neigh | 0.066428 | 0.066428 | 0.066428 | 0.0 | 2.23 Comm | 0.050336 | 0.050336 | 0.050336 | 0.0 | 1.69 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 1.2365 | 1.2365 | 1.2365 | 0.0 | 41.46 Other | | 0.01406 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1030 ave 1030 max 1030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11640 ave 11640 max 11640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11640 Ave neighs/atom = 2.91 Neighbor list builds = 19 Dangerous builds = 13 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 1177.269364284, Press = 202.469014139948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.098 | 6.098 | 6.098 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -5411.9512 -5411.9512 -5411.9638 -5411.9638 0.024329279 0.024329279 5893363.1 5893363.1 -0.064520637 -0.064520637 23000 -5392.0767 -5392.0767 -5392.813 -5392.813 1.4242667 1.4242667 6212208.4 6212208.4 -0.073291839 -0.073291839 Loop time of 3.40416 on 1 procs for 1000 steps with 4000 atoms Performance: 25.381 ns/day, 0.946 hours/ns, 293.758 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0231 | 2.0231 | 2.0231 | 0.0 | 59.43 Neigh | 0.069024 | 0.069024 | 0.069024 | 0.0 | 2.03 Comm | 0.030473 | 0.030473 | 0.030473 | 0.0 | 0.90 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 1.2674 | 1.2674 | 1.2674 | 0.0 | 37.23 Other | | 0.01413 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1016 ave 1016 max 1016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11566 ave 11566 max 11566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11566 Ave neighs/atom = 2.8915 Neighbor list builds = 21 Dangerous builds = 13 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 1134.11606315684, Press = 193.007591228747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.137 | 6.137 | 6.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -5392.0767 -5392.0767 -5392.813 -5392.813 1.4242667 1.4242667 6212208.4 6212208.4 -0.073291839 -0.073291839 24000 -5385.2997 -5385.2997 -5385.3196 -5385.3196 0.03835462 0.03835462 6506543 6506543 0.004535124 0.004535124 Loop time of 2.73532 on 1 procs for 1000 steps with 4000 atoms Performance: 31.587 ns/day, 0.760 hours/ns, 365.588 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3811 | 1.3811 | 1.3811 | 0.0 | 50.49 Neigh | 0.040852 | 0.040852 | 0.040852 | 0.0 | 1.49 Comm | 0.030016 | 0.030016 | 0.030016 | 0.0 | 1.10 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.2688 | 1.2688 | 1.2688 | 0.0 | 46.39 Other | | 0.01456 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1002 ave 1002 max 1002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11494 ave 11494 max 11494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11494 Ave neighs/atom = 2.8735 Neighbor list builds = 15 Dangerous builds = 9 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 1095.16450722704, Press = 185.130826615627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.177 | 6.177 | 6.177 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -5385.2997 -5385.2997 -5385.3196 -5385.3196 0.03835462 0.03835462 6506543 6506543 0.004535124 0.004535124 25000 -5362.5567 -5362.5567 -5362.6353 -5362.6353 0.15200395 0.15200395 6858583.9 6858583.9 -0.0002080558 -0.0002080558 Loop time of 1.89755 on 1 procs for 1000 steps with 4000 atoms Performance: 45.532 ns/day, 0.527 hours/ns, 526.996 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0473 | 1.0473 | 1.0473 | 0.0 | 55.19 Neigh | 0.016472 | 0.016472 | 0.016472 | 0.0 | 0.87 Comm | 0.0094092 | 0.0094092 | 0.0094092 | 0.0 | 0.50 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.78993 | 0.78993 | 0.78993 | 0.0 | 41.63 Other | | 0.03441 | | | 1.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 992 ave 992 max 992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11404 ave 11404 max 11404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11404 Ave neighs/atom = 2.851 Neighbor list builds = 12 Dangerous builds = 9 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 1061.61367757081, Press = 177.41967243625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.219 | 6.219 | 6.219 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -5362.5567 -5362.5567 -5362.6353 -5362.6353 0.15200395 0.15200395 6858583.9 6858583.9 -0.0002080558 -0.0002080558 26000 -5346.616 -5346.616 -5346.662 -5346.662 0.088906596 0.088906596 7223182.1 7223182.1 0.13888677 0.13888677 Loop time of 2.76079 on 1 procs for 1000 steps with 4000 atoms Performance: 31.295 ns/day, 0.767 hours/ns, 362.215 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5145 | 1.5145 | 1.5145 | 0.0 | 54.86 Neigh | 0.1018 | 0.1018 | 0.1018 | 0.0 | 3.69 Comm | 0.070939 | 0.070939 | 0.070939 | 0.0 | 2.57 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 1.0598 | 1.0598 | 1.0598 | 0.0 | 38.39 Other | | 0.01373 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 972 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11360 ave 11360 max 11360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11360 Ave neighs/atom = 2.84 Neighbor list builds = 29 Dangerous builds = 16 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 1027.40530172505, Press = 170.135557711375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.263 | 6.263 | 6.263 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -5346.616 -5346.616 -5346.662 -5346.662 0.088906596 0.088906596 7223182.1 7223182.1 0.13888677 0.13888677 27000 -3648.8853 -3648.8853 -5316.7621 -5316.7621 3226.6208 3226.6208 7736327.3 7736327.3 185.77251 185.77251 Loop time of 2.94629 on 1 procs for 1000 steps with 4000 atoms Performance: 29.325 ns/day, 0.818 hours/ns, 339.410 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.573 | 1.573 | 1.573 | 0.0 | 53.39 Neigh | 0.073795 | 0.073795 | 0.073795 | 0.0 | 2.50 Comm | 0.010008 | 0.010008 | 0.010008 | 0.0 | 0.34 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 1.2757 | 1.2757 | 1.2757 | 0.0 | 43.30 Other | | 0.01373 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 950 ave 950 max 950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11290 ave 11290 max 11290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11290 Ave neighs/atom = 2.8225 Neighbor list builds = 24 Dangerous builds = 15 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 1004.4109153773, Press = 164.049939792151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.307 | 6.307 | 6.307 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -3648.8853 -3648.8853 -5316.7621 -5316.7621 3226.6208 3226.6208 7736327.3 7736327.3 185.77251 185.77251 28000 -5308.0872 -5308.0872 -5308.0956 -5308.0956 0.0163118 0.0163118 8072876.4 8072876.4 0.047390338 0.047390338 Loop time of 2.8116 on 1 procs for 1000 steps with 4000 atoms Performance: 30.730 ns/day, 0.781 hours/ns, 355.669 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3817 | 1.3817 | 1.3817 | 0.0 | 49.14 Neigh | 0.048642 | 0.048642 | 0.048642 | 0.0 | 1.73 Comm | 0.029438 | 0.029438 | 0.029438 | 0.0 | 1.05 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 1.3379 | 1.3379 | 1.3379 | 0.0 | 47.58 Other | | 0.01386 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 937 ave 937 max 937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11214 ave 11214 max 11214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11214 Ave neighs/atom = 2.8035 Neighbor list builds = 20 Dangerous builds = 13 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 971.658350856647, Press = 157.119788430942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.353 | 6.353 | 6.353 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -5308.0872 -5308.0872 -5308.0956 -5308.0956 0.0163118 0.0163118 8072876.4 8072876.4 0.047390338 0.047390338 29000 -5304.7044 -5304.7044 -5305.323 -5305.323 1.1968035 1.1968035 8381273.2 8381273.2 -0.045891835 -0.045891835 Loop time of 2.75707 on 1 procs for 1000 steps with 4000 atoms Performance: 31.338 ns/day, 0.766 hours/ns, 362.704 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4541 | 1.4541 | 1.4541 | 0.0 | 52.74 Neigh | 0.098846 | 0.098846 | 0.098846 | 0.0 | 3.59 Comm | 0.0097384 | 0.0097384 | 0.0097384 | 0.0 | 0.35 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 1.1813 | 1.1813 | 1.1813 | 0.0 | 42.85 Other | | 0.01301 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 931 ave 931 max 931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11198 ave 11198 max 11198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11198 Ave neighs/atom = 2.7995 Neighbor list builds = 29 Dangerous builds = 17 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 939.296245172069, Press = 151.119534940078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.401 | 6.401 | 6.401 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -5304.7044 -5304.7044 -5305.323 -5305.323 1.1968035 1.1968035 8381273.2 8381273.2 -0.045891835 -0.045891835 30000 -5301.3858 -5301.3858 -5301.6486 -5301.6486 0.50842339 0.50842339 9048843.6 9048843.6 -1.6394569 -1.6394569 Loop time of 2.91286 on 1 procs for 1000 steps with 4000 atoms Performance: 29.662 ns/day, 0.809 hours/ns, 343.305 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4912 | 1.4912 | 1.4912 | 0.0 | 51.19 Neigh | 0.15791 | 0.15791 | 0.15791 | 0.0 | 5.42 Comm | 0.011325 | 0.011325 | 0.011325 | 0.0 | 0.39 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 1.2204 | 1.2204 | 1.2204 | 0.0 | 41.90 Other | | 0.03195 | | | 1.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 912 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11166 ave 11166 max 11166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11166 Ave neighs/atom = 2.7915 Neighbor list builds = 49 Dangerous builds = 31 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 918.088485602267, Press = 146.082857499247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.45 | 6.45 | 6.45 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -5301.3858 -5301.3858 -5301.6486 -5301.6486 0.50842339 0.50842339 9048843.6 9048843.6 -1.6394569 -1.6394569 31000 -5293.7275 -5293.7275 -5293.9287 -5293.9287 0.38920794 0.38920794 9493262.8 9493262.8 -0.2256425 -0.2256425 Loop time of 3.06079 on 1 procs for 1000 steps with 4000 atoms Performance: 28.228 ns/day, 0.850 hours/ns, 326.713 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6756 | 1.6756 | 1.6756 | 0.0 | 54.74 Neigh | 0.037657 | 0.037657 | 0.037657 | 0.0 | 1.23 Comm | 0.0088854 | 0.0088854 | 0.0088854 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 1.3242 | 1.3242 | 1.3242 | 0.0 | 43.26 Other | | 0.01444 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 905 ave 905 max 905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11132 ave 11132 max 11132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11132 Ave neighs/atom = 2.783 Neighbor list builds = 12 Dangerous builds = 8 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 895.846921860497, Press = 141.660621228387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.501 | 6.501 | 6.501 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -5293.7275 -5293.7275 -5293.9287 -5293.9287 0.38920794 0.38920794 9493262.8 9493262.8 -0.2256425 -0.2256425 32000 -5276.2059 -5276.2059 -5276.2074 -5276.2074 0.0029748085 0.0029748085 9822271.5 9822271.5 -0.02584213 -0.02584213 Loop time of 3.13786 on 1 procs for 1000 steps with 4000 atoms Performance: 27.535 ns/day, 0.872 hours/ns, 318.689 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6292 | 1.6292 | 1.6292 | 0.0 | 51.92 Neigh | 0.1128 | 0.1128 | 0.1128 | 0.0 | 3.59 Comm | 0.029674 | 0.029674 | 0.029674 | 0.0 | 0.95 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 1.3323 | 1.3323 | 1.3323 | 0.0 | 42.46 Other | | 0.0338 | | | 1.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 896 ave 896 max 896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11078 ave 11078 max 11078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11078 Ave neighs/atom = 2.7695 Neighbor list builds = 23 Dangerous builds = 9 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 870.413264481092, Press = 136.725034031099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.553 | 6.553 | 6.553 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -5276.2059 -5276.2059 -5276.2074 -5276.2074 0.0029748085 0.0029748085 9822271.5 9822271.5 -0.02584213 -0.02584213 33000 -5271.9307 -5271.9307 -5271.9499 -5271.9499 0.037162582 0.037162582 10331862 10331862 -0.082574652 -0.082574652 Loop time of 2.51289 on 1 procs for 1000 steps with 4000 atoms Performance: 34.383 ns/day, 0.698 hours/ns, 397.948 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3972 | 1.3972 | 1.3972 | 0.0 | 55.60 Neigh | 0.08357 | 0.08357 | 0.08357 | 0.0 | 3.33 Comm | 0.010014 | 0.010014 | 0.010014 | 0.0 | 0.40 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.98873 | 0.98873 | 0.98873 | 0.0 | 39.35 Other | | 0.03335 | | | 1.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 887 ave 887 max 887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11072 ave 11072 max 11072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11072 Ave neighs/atom = 2.768 Neighbor list builds = 30 Dangerous builds = 20 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 849.548040089334, Press = 132.381511805857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.607 | 6.607 | 6.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -5271.9307 -5271.9307 -5271.9499 -5271.9499 0.037162582 0.037162582 10331862 10331862 -0.082574652 -0.082574652 34000 -5248.0523 -5248.0523 -5248.1489 -5248.1489 0.18691075 0.18691075 11100459 11100459 0.93101799 0.93101799 Loop time of 3.16053 on 1 procs for 1000 steps with 4000 atoms Performance: 27.337 ns/day, 0.878 hours/ns, 316.402 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8088 | 1.8088 | 1.8088 | 0.0 | 57.23 Neigh | 0.11818 | 0.11818 | 0.11818 | 0.0 | 3.74 Comm | 0.009728 | 0.009728 | 0.009728 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 1.1901 | 1.1901 | 1.1901 | 0.0 | 37.66 Other | | 0.03361 | | | 1.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 869 ave 869 max 869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10994 ave 10994 max 10994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10994 Ave neighs/atom = 2.7485 Neighbor list builds = 28 Dangerous builds = 20 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 837.873136165861, Press = 128.662179369162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.719 | 6.719 | 6.719 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -5248.0523 -5248.0523 -5248.1489 -5248.1489 0.18691075 0.18691075 11100459 11100459 0.93101799 0.93101799 35000 -5214.9692 -5214.9692 -5231.4958 -5231.4958 31.971739 31.971739 11695368 11695368 -10.969795 -10.969795 Loop time of 2.99028 on 1 procs for 1000 steps with 4000 atoms Performance: 28.894 ns/day, 0.831 hours/ns, 334.417 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4258 | 1.4258 | 1.4258 | 0.0 | 47.68 Neigh | 0.042393 | 0.042393 | 0.042393 | 0.0 | 1.42 Comm | 0.04909 | 0.04909 | 0.04909 | 0.0 | 1.64 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 1.4187 | 1.4187 | 1.4187 | 0.0 | 47.44 Other | | 0.05431 | | | 1.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 861 ave 861 max 861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10980 ave 10980 max 10980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10980 Ave neighs/atom = 2.745 Neighbor list builds = 15 Dangerous builds = 12 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 823.482141230445, Press = 125.011373056931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.777 | 6.777 | 6.777 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -5214.9692 -5214.9692 -5231.4958 -5231.4958 31.971739 31.971739 11695368 11695368 -10.969795 -10.969795 36000 -5183.154 -5183.154 -5224.6248 -5224.6248 80.228183 80.228183 11923484 11923484 3.6684115 3.6684115 Loop time of 3.27081 on 1 procs for 1000 steps with 4000 atoms Performance: 26.415 ns/day, 0.909 hours/ns, 305.734 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6503 | 1.6503 | 1.6503 | 0.0 | 50.46 Neigh | 0.11203 | 0.11203 | 0.11203 | 0.0 | 3.43 Comm | 0.01024 | 0.01024 | 0.01024 | 0.0 | 0.31 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 1.4649 | 1.4649 | 1.4649 | 0.0 | 44.79 Other | | 0.03327 | | | 1.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 858 ave 858 max 858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10932 ave 10932 max 10932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10932 Ave neighs/atom = 2.733 Neighbor list builds = 36 Dangerous builds = 19 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 801.416322786497, Press = 121.12939739257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.777 | 6.777 | 6.777 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -5183.154 -5183.154 -5224.6248 -5224.6248 80.228183 80.228183 11923484 11923484 3.6684115 3.6684115 37000 -5212.4702 -5212.4702 -5212.6088 -5212.6088 0.26813378 0.26813378 12961222 12961222 -0.15328264 -0.15328264 Loop time of 3.06976 on 1 procs for 1000 steps with 4000 atoms Performance: 28.146 ns/day, 0.853 hours/ns, 325.758 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4227 | 1.4227 | 1.4227 | 0.0 | 46.35 Neigh | 0.21401 | 0.21401 | 0.21401 | 0.0 | 6.97 Comm | 0.011565 | 0.011565 | 0.011565 | 0.0 | 0.38 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 1.3907 | 1.3907 | 1.3907 | 0.0 | 45.30 Other | | 0.0307 | | | 1.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 828 ave 828 max 828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10892 ave 10892 max 10892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10892 Ave neighs/atom = 2.723 Neighbor list builds = 66 Dangerous builds = 47 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 790.850107680293, Press = 117.962892725256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.899 | 6.899 | 6.899 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -5212.4702 -5212.4702 -5212.6088 -5212.6088 0.26813378 0.26813378 12961222 12961222 -0.15328264 -0.15328264 38000 -5208.2677 -5208.2677 -5208.3473 -5208.3473 0.15400194 0.15400194 13567792 13567792 -0.32381898 -0.32381898 Loop time of 2.79436 on 1 procs for 1000 steps with 4000 atoms Performance: 30.919 ns/day, 0.776 hours/ns, 357.863 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3497 | 1.3497 | 1.3497 | 0.0 | 48.30 Neigh | 0.096473 | 0.096473 | 0.096473 | 0.0 | 3.45 Comm | 0.02894 | 0.02894 | 0.02894 | 0.0 | 1.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.3062 | 1.3062 | 1.3062 | 0.0 | 46.74 Other | | 0.01306 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 811 ave 811 max 811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10880 ave 10880 max 10880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10880 Ave neighs/atom = 2.72 Neighbor list builds = 25 Dangerous builds = 18 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 775.068087989156, Press = 114.742497043963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.963 | 6.963 | 6.963 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -5208.2677 -5208.2677 -5208.3473 -5208.3473 0.15400194 0.15400194 13567792 13567792 -0.32381898 -0.32381898 39000 -5206.9798 -5206.9798 -5207.5223 -5207.5223 1.0494838 1.0494838 14125785 14125785 0.12457867 0.12457867 Loop time of 2.78683 on 1 procs for 1000 steps with 4000 atoms Performance: 31.003 ns/day, 0.774 hours/ns, 358.831 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4245 | 1.4245 | 1.4245 | 0.0 | 51.12 Neigh | 0.050368 | 0.050368 | 0.050368 | 0.0 | 1.81 Comm | 0.028556 | 0.028556 | 0.028556 | 0.0 | 1.02 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 1.2499 | 1.2499 | 1.2499 | 0.0 | 44.85 Other | | 0.03344 | | | 1.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 804 ave 804 max 804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10874 ave 10874 max 10874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10874 Ave neighs/atom = 2.7185 Neighbor list builds = 21 Dangerous builds = 14 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 759.128921234055, Press = 111.633719749759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -5206.9798 -5206.9798 -5207.5223 -5207.5223 1.0494838 1.0494838 14125785 14125785 0.12457867 0.12457867 40000 -5176.9365 -5176.9365 -5176.9366 -5176.9366 0.00017020821 0.00017020821 14767684 14767684 -0.0032021033 -0.0032021033 Loop time of 2.80396 on 1 procs for 1000 steps with 4000 atoms Performance: 30.814 ns/day, 0.779 hours/ns, 356.638 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3646 | 1.3646 | 1.3646 | 0.0 | 48.67 Neigh | 0.018654 | 0.018654 | 0.018654 | 0.0 | 0.67 Comm | 0.0081048 | 0.0081048 | 0.0081048 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 1.3982 | 1.3982 | 1.3982 | 0.0 | 49.86 Other | | 0.01442 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 794 ave 794 max 794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10808 ave 10808 max 10808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10808 Ave neighs/atom = 2.702 Neighbor list builds = 13 Dangerous builds = 10 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 749.718125109275, Press = 108.878802509924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.095 | 7.095 | 7.095 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -5176.9365 -5176.9365 -5176.9366 -5176.9366 0.00017020821 0.00017020821 14767684 14767684 -0.0032021033 -0.0032021033 41000 -5147.5866 -5147.5866 -5147.6729 -5147.6729 0.16698273 0.16698273 15362284 15362284 -0.16546509 -0.16546509 Loop time of 2.7542 on 1 procs for 1000 steps with 4000 atoms Performance: 31.370 ns/day, 0.765 hours/ns, 363.082 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3419 | 1.3419 | 1.3419 | 0.0 | 48.72 Neigh | 0.0080559 | 0.0080559 | 0.0080559 | 0.0 | 0.29 Comm | 0.027495 | 0.027495 | 0.027495 | 0.0 | 1.00 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 1.3619 | 1.3619 | 1.3619 | 0.0 | 49.45 Other | | 0.01485 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 780 ave 780 max 780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10690 ave 10690 max 10690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10690 Ave neighs/atom = 2.6725 Neighbor list builds = 5 Dangerous builds = 3 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 745.783054868103, Press = 106.540019289772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.164 | 7.164 | 7.164 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -5147.5866 -5147.5866 -5147.6729 -5147.6729 0.16698273 0.16698273 15362284 15362284 -0.16546509 -0.16546509 42000 -4846.7202 -4846.7202 -5141.2801 -5141.2801 569.84615 569.84615 16003930 16003930 19.653294 19.653294 Loop time of 3.32955 on 1 procs for 1000 steps with 4000 atoms Performance: 25.949 ns/day, 0.925 hours/ns, 300.341 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7079 | 1.7079 | 1.7079 | 0.0 | 51.29 Neigh | 0.19764 | 0.19764 | 0.19764 | 0.0 | 5.94 Comm | 0.052438 | 0.052438 | 0.052438 | 0.0 | 1.57 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 1.3623 | 1.3623 | 1.3623 | 0.0 | 40.92 Other | | 0.009244 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 766 ave 766 max 766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10672 ave 10672 max 10672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10672 Ave neighs/atom = 2.668 Neighbor list builds = 84 Dangerous builds = 73 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 731.845595753631, Press = 103.883374296399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.234 | 7.234 | 7.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -4846.7202 -4846.7202 -5141.2801 -5141.2801 569.84615 569.84615 16003930 16003930 19.653294 19.653294 43000 -4810.8493 -4810.8493 -5138.5967 -5138.5967 634.04967 634.04967 17181217 17181217 20.20092 20.20092 Loop time of 3.0703 on 1 procs for 1000 steps with 4000 atoms Performance: 28.141 ns/day, 0.853 hours/ns, 325.701 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4753 | 1.4753 | 1.4753 | 0.0 | 48.05 Neigh | 0.31018 | 0.31018 | 0.31018 | 0.0 | 10.10 Comm | 0.032969 | 0.032969 | 0.032969 | 0.0 | 1.07 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 1.2236 | 1.2236 | 1.2236 | 0.0 | 39.85 Other | | 0.02821 | | | 0.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 750 ave 750 max 750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10656 ave 10656 max 10656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10656 Ave neighs/atom = 2.664 Neighbor list builds = 98 Dangerous builds = 85 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 720.629763747527, Press = 101.4203824126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.535 | 7.535 | 7.535 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -4810.8493 -4810.8493 -5138.5967 -5138.5967 634.04967 634.04967 17181217 17181217 20.20092 20.20092 44000 -5138.7436 -5138.7436 -5138.7624 -5138.7624 0.036389165 0.036389165 18419952 18419952 -0.041730304 -0.041730304 Loop time of 3.36318 on 1 procs for 1000 steps with 4000 atoms Performance: 25.690 ns/day, 0.934 hours/ns, 297.338 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7138 | 1.7138 | 1.7138 | 0.0 | 50.96 Neigh | 0.20188 | 0.20188 | 0.20188 | 0.0 | 6.00 Comm | 0.0513 | 0.0513 | 0.0513 | 0.0 | 1.53 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 1.3854 | 1.3854 | 1.3854 | 0.0 | 41.19 Other | | 0.01081 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 727 ave 727 max 727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10652 ave 10652 max 10652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10652 Ave neighs/atom = 2.663 Neighbor list builds = 65 Dangerous builds = 52 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 709.177190564794, Press = 99.0361782092827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.535 | 7.535 | 7.535 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -5138.7436 -5138.7436 -5138.7624 -5138.7624 0.036389165 0.036389165 18419952 18419952 -0.041730304 -0.041730304 45000 -3589.6365 -3589.6365 -5136.7111 -5136.7111 2992.9207 2992.9207 19427983 19427983 77.154869 77.154869 Loop time of 2.78691 on 1 procs for 1000 steps with 4000 atoms Performance: 31.002 ns/day, 0.774 hours/ns, 358.821 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5294 | 1.5294 | 1.5294 | 0.0 | 54.88 Neigh | 0.094233 | 0.094233 | 0.094233 | 0.0 | 3.38 Comm | 0.0090337 | 0.0090337 | 0.0090337 | 0.0 | 0.32 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 1.1215 | 1.1215 | 1.1215 | 0.0 | 40.24 Other | | 0.03271 | | | 1.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 720 ave 720 max 720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10646 ave 10646 max 10646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10646 Ave neighs/atom = 2.6615 Neighbor list builds = 35 Dangerous builds = 22 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 699.36265998285, Press = 96.7869302730934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.614 | 7.614 | 7.614 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -3589.6365 -3589.6365 -5136.7111 -5136.7111 2992.9207 2992.9207 19427983 19427983 77.154869 77.154869 46000 -5138.8492 -5138.8492 -5139.6459 -5139.6459 1.5412728 1.5412728 20704743 20704743 0.0046480464 0.0046480464 Loop time of 2.99241 on 1 procs for 1000 steps with 4000 atoms Performance: 28.873 ns/day, 0.831 hours/ns, 334.178 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5155 | 1.5155 | 1.5155 | 0.0 | 50.64 Neigh | 0.083546 | 0.083546 | 0.083546 | 0.0 | 2.79 Comm | 0.009171 | 0.009171 | 0.009171 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 1.3514 | 1.3514 | 1.3514 | 0.0 | 45.16 Other | | 0.03278 | | | 1.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 693 ave 693 max 693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10652 ave 10652 max 10652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10652 Ave neighs/atom = 2.663 Neighbor list builds = 39 Dangerous builds = 25 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 689.476313425613, Press = 94.6209580869354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.78 | 7.78 | 7.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -5138.8492 -5138.8492 -5139.6459 -5139.6459 1.5412728 1.5412728 20704743 20704743 0.0046480464 0.0046480464 47000 -5126.0156 -5126.0156 -5126.1263 -5126.1263 0.2141198 0.2141198 21544886 21544886 0.0039012317 0.0039012317 Loop time of 2.78389 on 1 procs for 1000 steps with 4000 atoms Performance: 31.036 ns/day, 0.773 hours/ns, 359.210 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3995 | 1.3995 | 1.3995 | 0.0 | 50.27 Neigh | 0.063825 | 0.063825 | 0.063825 | 0.0 | 2.29 Comm | 0.027416 | 0.027416 | 0.027416 | 0.0 | 0.98 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 1.2789 | 1.2789 | 1.2789 | 0.0 | 45.94 Other | | 0.01419 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 685 ave 685 max 685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10606 ave 10606 max 10606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10606 Ave neighs/atom = 2.6515 Neighbor list builds = 14 Dangerous builds = 7 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 679.747577561098, Press = 92.5273566648494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.865 | 7.865 | 7.865 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -5126.0156 -5126.0156 -5126.1263 -5126.1263 0.2141198 0.2141198 21544886 21544886 0.0039012317 0.0039012317 48000 -4964.267 -4964.267 -4964.4794 -4964.4794 0.4108014 0.4108014 25015283 25015283 -0.34688466 -0.34688466 Loop time of 3.26758 on 1 procs for 1000 steps with 4000 atoms Performance: 26.442 ns/day, 0.908 hours/ns, 306.037 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5515 | 1.5515 | 1.5515 | 0.0 | 47.48 Neigh | 0.12893 | 0.12893 | 0.12893 | 0.0 | 3.95 Comm | 0.048934 | 0.048934 | 0.048934 | 0.0 | 1.50 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 1.5056 | 1.5056 | 1.5056 | 0.0 | 46.08 Other | | 0.03258 | | | 1.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 655 ave 655 max 655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10158 ave 10158 max 10158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10158 Ave neighs/atom = 2.5395 Neighbor list builds = 38 Dangerous builds = 26 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 701.464379980438, Press = 91.1164874397978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.228 | 8.228 | 8.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -4964.267 -4964.267 -4964.4794 -4964.4794 0.4108014 0.4108014 25015283 25015283 -0.34688466 -0.34688466 49000 -4947.7445 -4947.7445 -4948.2883 -4948.2883 1.0519674 1.0519674 26529948 26529948 0.77017491 0.77017491 Loop time of 3.05364 on 1 procs for 1000 steps with 4000 atoms Performance: 28.294 ns/day, 0.848 hours/ns, 327.478 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4861 | 1.4861 | 1.4861 | 0.0 | 48.67 Neigh | 0.12219 | 0.12219 | 0.12219 | 0.0 | 4.00 Comm | 0.027723 | 0.027723 | 0.027723 | 0.0 | 0.91 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 1.3838 | 1.3838 | 1.3838 | 0.0 | 45.32 Other | | 0.03381 | | | 1.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 639 ave 639 max 639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10088 ave 10088 max 10088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10088 Ave neighs/atom = 2.522 Neighbor list builds = 23 Dangerous builds = 10 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 694.973184851393, Press = 89.2290885148469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.422 | 8.422 | 8.422 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -4947.7445 -4947.7445 -4948.2883 -4948.2883 1.0519674 1.0519674 26529948 26529948 0.77017491 0.77017491 50000 -4943.8627 -4943.8627 -4943.8691 -4943.8691 0.012327769 0.012327769 27400512 27400512 -0.0055710566 -0.0055710566 Loop time of 2.94071 on 1 procs for 1000 steps with 4000 atoms Performance: 29.381 ns/day, 0.817 hours/ns, 340.054 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4536 | 1.4536 | 1.4536 | 0.0 | 49.43 Neigh | 0.046469 | 0.046469 | 0.046469 | 0.0 | 1.58 Comm | 0.02719 | 0.02719 | 0.02719 | 0.0 | 0.92 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 1.3788 | 1.3788 | 1.3788 | 0.0 | 46.89 Other | | 0.03458 | | | 1.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 631 ave 631 max 631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10048 ave 10048 max 10048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10048 Ave neighs/atom = 2.512 Neighbor list builds = 14 Dangerous builds = 7 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 684.937102161929, Press = 87.3630403977504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -4943.8627 -4943.8627 -4943.8691 -4943.8691 0.012327769 0.012327769 27400512 27400512 -0.0055710566 -0.0055710566 51000 -4941.3461 -4941.3461 -4941.3461 -4941.3461 2.3647807e-06 2.3647807e-06 28247532 28247532 -0.00045886149 -0.00045886149 Loop time of 3.03514 on 1 procs for 1000 steps with 4000 atoms Performance: 28.467 ns/day, 0.843 hours/ns, 329.474 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5543 | 1.5543 | 1.5543 | 0.0 | 51.21 Neigh | 0.013919 | 0.013919 | 0.013919 | 0.0 | 0.46 Comm | 0.0065985 | 0.0065985 | 0.0065985 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 1.4455 | 1.4455 | 1.4455 | 0.0 | 47.63 Other | | 0.01479 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 625 ave 625 max 625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10038 ave 10038 max 10038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10038 Ave neighs/atom = 2.5095 Neighbor list builds = 7 Dangerous builds = 5 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 675.640290534346, Press = 85.4934284327414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.835 | 8.835 | 8.835 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -4941.3461 -4941.3461 -4941.3461 -4941.3461 2.3647807e-06 2.3647807e-06 28247532 28247532 -0.00045886149 -0.00045886149 52000 -4801.6856 -4801.6856 -4933.9869 -4933.9869 255.94592 255.94592 29598857 29598857 4.6136706 4.6136706 Loop time of 3.0218 on 1 procs for 1000 steps with 4000 atoms Performance: 28.592 ns/day, 0.839 hours/ns, 330.929 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3025 | 1.3025 | 1.3025 | 0.0 | 43.10 Neigh | 0.11799 | 0.11799 | 0.11799 | 0.0 | 3.90 Comm | 0.0085261 | 0.0085261 | 0.0085261 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 1.5805 | 1.5805 | 1.5805 | 0.0 | 52.30 Other | | 0.01227 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 622 ave 622 max 622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10016 ave 10016 max 10016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10016 Ave neighs/atom = 2.504 Neighbor list builds = 43 Dangerous builds = 25 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 667.748219594694, Press = 83.7960085611818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.835 | 8.835 | 8.835 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -4801.6856 -4801.6856 -4933.9869 -4933.9869 255.94592 255.94592 29598857 29598857 4.6136706 4.6136706 53000 -4930.6678 -4930.6678 -4933.9861 -4933.9861 6.4194822 6.4194822 31629972 31629972 0.047619069 0.047619069 Loop time of 3.32002 on 1 procs for 1000 steps with 4000 atoms Performance: 26.024 ns/day, 0.922 hours/ns, 301.203 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4966 | 1.4966 | 1.4966 | 0.0 | 45.08 Neigh | 0.28341 | 0.28341 | 0.28341 | 0.0 | 8.54 Comm | 0.03115 | 0.03115 | 0.03115 | 0.0 | 0.94 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 1.4998 | 1.4998 | 1.4998 | 0.0 | 45.17 Other | | 0.009039 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 602 ave 602 max 602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10018 ave 10018 max 10018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10018 Ave neighs/atom = 2.5045 Neighbor list builds = 88 Dangerous builds = 71 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 660.296371583558, Press = 82.1690313790359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.944 | 8.944 | 8.944 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -4930.6678 -4930.6678 -4933.9861 -4933.9861 6.4194822 6.4194822 31629972 31629972 0.047619069 0.047619069 54000 -4925.0498 -4925.0498 -4933.981 -4933.981 17.277986 17.277986 33973198 33973198 0.69195876 0.69195876 Loop time of 3.42944 on 1 procs for 1000 steps with 4000 atoms Performance: 25.194 ns/day, 0.953 hours/ns, 291.592 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6843 | 1.6843 | 1.6843 | 0.0 | 49.11 Neigh | 0.29911 | 0.29911 | 0.29911 | 0.0 | 8.72 Comm | 0.01025 | 0.01025 | 0.01025 | 0.0 | 0.30 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 1.3856 | 1.3856 | 1.3856 | 0.0 | 40.40 Other | | 0.05013 | | | 1.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 582 ave 582 max 582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10014 ave 10014 max 10014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10014 Ave neighs/atom = 2.5035 Neighbor list builds = 70 Dangerous builds = 44 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 653.334117755688, Press = 80.6037816694368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.168 | 9.168 | 9.168 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -4925.0498 -4925.0498 -4933.981 -4933.981 17.277986 17.277986 33973198 33973198 0.69195876 0.69195876 55000 -4884.79 -4884.79 -4933.9842 -4933.9842 95.169653 95.169653 36343541 36343541 1.4279057 1.4279057 Loop time of 3.34302 on 1 procs for 1000 steps with 4000 atoms Performance: 25.845 ns/day, 0.929 hours/ns, 299.130 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6402 | 1.6402 | 1.6402 | 0.0 | 49.06 Neigh | 0.23803 | 0.23803 | 0.23803 | 0.0 | 7.12 Comm | 0.029962 | 0.029962 | 0.029962 | 0.0 | 0.90 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 1.4045 | 1.4045 | 1.4045 | 0.0 | 42.01 Other | | 0.03039 | | | 0.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 567 ave 567 max 567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10014 ave 10014 max 10014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10014 Ave neighs/atom = 2.5035 Neighbor list builds = 70 Dangerous builds = 45 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 646.467672580121, Press = 79.0909222071705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.402 | 9.402 | 9.402 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -4884.79 -4884.79 -4933.9842 -4933.9842 95.169653 95.169653 36343541 36343541 1.4279057 1.4279057 56000 -4706.8195 -4706.8195 -4933.9662 -4933.9662 439.43056 439.43056 38713900 38713900 6.2066998 6.2066998 Loop time of 3.2459 on 1 procs for 1000 steps with 4000 atoms Performance: 26.618 ns/day, 0.902 hours/ns, 308.081 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4028 | 1.4028 | 1.4028 | 0.0 | 43.22 Neigh | 0.36319 | 0.36319 | 0.36319 | 0.0 | 11.19 Comm | 0.030055 | 0.030055 | 0.030055 | 0.0 | 0.93 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 1.4395 | 1.4395 | 1.4395 | 0.0 | 44.35 Other | | 0.01028 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 559 ave 559 max 559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10014 ave 10014 max 10014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10014 Ave neighs/atom = 2.5035 Neighbor list builds = 72 Dangerous builds = 42 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 639.595061763792, Press = 77.6267981972389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.769 | 9.769 | 9.769 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -4706.8195 -4706.8195 -4933.9662 -4933.9662 439.43056 439.43056 38713900 38713900 6.2066998 6.2066998 57000 -4422.593 -4422.593 -4933.9618 -4933.9618 989.27773 989.27773 41131878 41131878 13.319464 13.319464 Loop time of 3.08103 on 1 procs for 1000 steps with 4000 atoms Performance: 28.043 ns/day, 0.856 hours/ns, 324.567 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4196 | 1.4196 | 1.4196 | 0.0 | 46.08 Neigh | 0.25649 | 0.25649 | 0.25649 | 0.0 | 8.32 Comm | 0.0097885 | 0.0097885 | 0.0097885 | 0.0 | 0.32 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 1.3652 | 1.3652 | 1.3652 | 0.0 | 44.31 Other | | 0.02991 | | | 0.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 542 ave 542 max 542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10012 ave 10012 max 10012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10012 Ave neighs/atom = 2.503 Neighbor list builds = 75 Dangerous builds = 45 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 632.652680669886, Press = 76.2098726884501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.03 | 10.03 | 10.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -4422.593 -4422.593 -4933.9618 -4933.9618 989.27773 989.27773 41131878 41131878 13.319464 13.319464 58000 -4323.259 -4323.259 -4933.9349 -4933.9349 1181.3938 1181.3938 43806436 43806436 14.44244 14.44244 Loop time of 3.11356 on 1 procs for 1000 steps with 4000 atoms Performance: 27.750 ns/day, 0.865 hours/ns, 321.175 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3584 | 1.3584 | 1.3584 | 0.0 | 43.63 Neigh | 0.43808 | 0.43808 | 0.43808 | 0.0 | 14.07 Comm | 0.010214 | 0.010214 | 0.010214 | 0.0 | 0.33 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 1.297 | 1.297 | 1.297 | 0.0 | 41.66 Other | | 0.0098 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 531 ave 531 max 531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9996 ave 9996 max 9996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9996 Ave neighs/atom = 2.499 Neighbor list builds = 78 Dangerous builds = 48 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 43806436.3699326 A^3 has become larger than 43614207.5679625 A^3. Aborting calculation. Total wall time: 0:03:01