# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.5672931745648393*${_u_distance} variable latticeconst_converted equal 3.5672931745648393*1 lattice diamond ${latticeconst_converted} lattice diamond 3.56729317456484 Lattice spacing in x,y,z = 3.5672932 3.5672932 3.5672932 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.672932 35.672932 35.672932) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 12.0107*${_u_mass} variable mass_converted equal 12.0107*1 kim_interactions C #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_000 pair_coeff * * C #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 12.0107 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 45395.8767928428 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45395.8767928428/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45395.8767928428/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 45395.8767928428/(1*1*${_u_distance}) variable V0_metal equal 45395.8767928428/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 45395.8767928428*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 45395.8767928428 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58599.221 -58599.221 -58943.682 -58943.682 333.15 333.15 45395.877 45395.877 8104.8687 8104.8687 1000 -58226.6 -58226.6 -58596.318 -58596.318 357.57756 357.57756 45687.664 45687.664 -3923.4593 -3923.4593 Loop time of 793.503 on 1 procs for 1000 steps with 8000 atoms Performance: 0.109 ns/day, 220.418 hours/ns, 1.260 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 792.86 | 792.86 | 792.86 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10153 | 0.10153 | 0.10153 | 0.0 | 0.01 Output | 5.63e-05 | 5.63e-05 | 5.63e-05 | 0.0 | 0.00 Modify | 0.47964 | 0.47964 | 0.47964 | 0.0 | 0.06 Other | | 0.06323 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19200e+06 ave 2.192e+06 max 2.192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2192000 Ave neighs/atom = 274.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58226.6 -58226.6 -58596.318 -58596.318 357.57756 357.57756 45687.664 45687.664 -3923.4593 -3923.4593 2000 -58260.848 -58260.848 -58608.199 -58608.199 335.94462 335.94462 45621.596 45621.596 1409.2304 1409.2304 Loop time of 994.717 on 1 procs for 1000 steps with 8000 atoms Performance: 0.087 ns/day, 276.310 hours/ns, 1.005 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 993.92 | 993.92 | 993.92 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094998 | 0.094998 | 0.094998 | 0.0 | 0.01 Output | 5.48e-05 | 5.48e-05 | 5.48e-05 | 0.0 | 0.00 Modify | 0.62972 | 0.62972 | 0.62972 | 0.0 | 0.06 Other | | 0.07543 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19184e+06 ave 2.19184e+06 max 2.19184e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191844 Ave neighs/atom = 273.98050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58260.848 -58260.848 -58608.199 -58608.199 335.94462 335.94462 45621.596 45621.596 1409.2304 1409.2304 3000 -58247.974 -58247.974 -58591.038 -58591.038 331.79916 331.79916 45646.624 45646.624 -336.77897 -336.77897 Loop time of 913.33 on 1 procs for 1000 steps with 8000 atoms Performance: 0.095 ns/day, 253.703 hours/ns, 1.095 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 912.53 | 912.53 | 912.53 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16336 | 0.16336 | 0.16336 | 0.0 | 0.02 Output | 5.4e-05 | 5.4e-05 | 5.4e-05 | 0.0 | 0.00 Modify | 0.60085 | 0.60085 | 0.60085 | 0.0 | 0.07 Other | | 0.03481 | | | 0.00 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191932 Ave neighs/atom = 273.99150 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58247.974 -58247.974 -58591.038 -58591.038 331.79916 331.79916 45646.624 45646.624 -336.77897 -336.77897 4000 -58248.588 -58248.588 -58594.284 -58594.284 334.34449 334.34449 45645.903 45645.903 -321.5513 -321.5513 Loop time of 850.652 on 1 procs for 1000 steps with 8000 atoms Performance: 0.102 ns/day, 236.292 hours/ns, 1.176 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 849.82 | 849.82 | 849.82 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16226 | 0.16226 | 0.16226 | 0.0 | 0.02 Output | 4.67e-05 | 4.67e-05 | 4.67e-05 | 0.0 | 0.00 Modify | 0.61037 | 0.61037 | 0.61037 | 0.0 | 0.07 Other | | 0.05482 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19187e+06 ave 2.19187e+06 max 2.19187e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191872 Ave neighs/atom = 273.98400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58248.588 -58248.588 -58594.284 -58594.284 334.34449 334.34449 45645.903 45645.903 -321.5513 -321.5513 5000 -58256.329 -58256.329 -58602.877 -58602.877 335.1683 335.1683 45624.608 45624.608 1317.2021 1317.2021 Loop time of 768.895 on 1 procs for 1000 steps with 8000 atoms Performance: 0.112 ns/day, 213.582 hours/ns, 1.301 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 768.31 | 768.31 | 768.31 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1234 | 0.1234 | 0.1234 | 0.0 | 0.02 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.42441 | 0.42441 | 0.42441 | 0.0 | 0.06 Other | | 0.03527 | | | 0.00 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19190e+06 ave 2.1919e+06 max 2.1919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191900 Ave neighs/atom = 273.98750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.027937727257, Press = 656.845617134749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58256.329 -58256.329 -58602.877 -58602.877 335.1683 335.1683 45624.608 45624.608 1317.2021 1317.2021 6000 -58244.23 -58244.23 -58593.058 -58593.058 337.37386 337.37386 45684.016 45684.016 -3875.615 -3875.615 Loop time of 740.073 on 1 procs for 1000 steps with 8000 atoms Performance: 0.117 ns/day, 205.576 hours/ns, 1.351 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 739.4 | 739.4 | 739.4 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14168 | 0.14168 | 0.14168 | 0.0 | 0.02 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.44743 | 0.44743 | 0.44743 | 0.0 | 0.06 Other | | 0.08464 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191930 Ave neighs/atom = 273.99125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.798330418697, Press = -52.1289957838456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58244.23 -58244.23 -58593.058 -58593.058 337.37386 337.37386 45684.016 45684.016 -3875.615 -3875.615 7000 -58256.403 -58256.403 -58604.975 -58604.975 337.12545 337.12545 45594.723 45594.723 4129.5737 4129.5737 Loop time of 730.039 on 1 procs for 1000 steps with 8000 atoms Performance: 0.118 ns/day, 202.789 hours/ns, 1.370 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 729.42 | 729.42 | 729.42 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14131 | 0.14131 | 0.14131 | 0.0 | 0.02 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.43807 | 0.43807 | 0.43807 | 0.0 | 0.06 Other | | 0.03507 | | | 0.00 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19185e+06 ave 2.19185e+06 max 2.19185e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191854 Ave neighs/atom = 273.98175 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.93150747221, Press = 17.5208271973745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58256.403 -58256.403 -58604.975 -58604.975 337.12545 337.12545 45594.723 45594.723 4129.5737 4129.5737 8000 -58247.567 -58247.567 -58587.509 -58587.509 328.77901 328.77901 45662.347 45662.347 -1797.4488 -1797.4488 Loop time of 707.848 on 1 procs for 1000 steps with 8000 atoms Performance: 0.122 ns/day, 196.624 hours/ns, 1.413 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 707.17 | 707.17 | 707.17 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14145 | 0.14145 | 0.14145 | 0.0 | 0.02 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.46252 | 0.46252 | 0.46252 | 0.0 | 0.07 Other | | 0.07475 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191940 Ave neighs/atom = 273.99250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.101806752065, Press = 7.9357567439998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58247.567 -58247.567 -58587.509 -58587.509 328.77901 328.77901 45662.347 45662.347 -1797.4488 -1797.4488 9000 -58250.914 -58250.914 -58591.785 -58591.785 329.67768 329.67768 45629.86 45629.86 1149.4331 1149.4331 Loop time of 713.945 on 1 procs for 1000 steps with 8000 atoms Performance: 0.121 ns/day, 198.318 hours/ns, 1.401 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 713.34 | 713.34 | 713.34 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1012 | 0.1012 | 0.1012 | 0.0 | 0.01 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.44861 | 0.44861 | 0.44861 | 0.0 | 0.06 Other | | 0.05462 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19189e+06 ave 2.19189e+06 max 2.19189e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191892 Ave neighs/atom = 273.98650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.998518855607, Press = -0.344972674187164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58250.914 -58250.914 -58591.785 -58591.785 329.67768 329.67768 45629.86 45629.86 1149.4331 1149.4331 10000 -58255.781 -58255.781 -58597.623 -58597.623 330.61691 330.61691 45647.488 45647.488 -780.61719 -780.61719 Loop time of 705.558 on 1 procs for 1000 steps with 8000 atoms Performance: 0.122 ns/day, 195.988 hours/ns, 1.417 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 704.98 | 704.98 | 704.98 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16137 | 0.16137 | 0.16137 | 0.0 | 0.02 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.38644 | 0.38644 | 0.38644 | 0.0 | 0.05 Other | | 0.03478 | | | 0.00 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19188e+06 ave 2.19188e+06 max 2.19188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191878 Ave neighs/atom = 273.98475 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.099151646146, Press = 7.94359771864969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58255.781 -58255.781 -58597.623 -58597.623 330.61691 330.61691 45647.488 45647.488 -780.61719 -780.61719 11000 -58245.835 -58245.835 -58591.846 -58591.846 334.64915 334.64915 45640.968 45640.968 152.01899 152.01899 Loop time of 627.85 on 1 procs for 1000 steps with 8000 atoms Performance: 0.138 ns/day, 174.403 hours/ns, 1.593 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 627.34 | 627.34 | 627.34 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091054 | 0.091054 | 0.091054 | 0.0 | 0.01 Output | 4.49e-05 | 4.49e-05 | 4.49e-05 | 0.0 | 0.00 Modify | 0.38427 | 0.38427 | 0.38427 | 0.0 | 0.06 Other | | 0.03473 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191920 Ave neighs/atom = 273.99000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.978906458639, Press = -6.74092644266779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58245.835 -58245.835 -58591.846 -58591.846 334.64915 334.64915 45640.968 45640.968 152.01899 152.01899 12000 -58256.265 -58256.265 -58600.441 -58600.441 332.87457 332.87457 45625.532 45625.532 1260.0473 1260.0473 Loop time of 602.073 on 1 procs for 1000 steps with 8000 atoms Performance: 0.144 ns/day, 167.243 hours/ns, 1.661 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 601.61 | 601.61 | 601.61 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080882 | 0.080882 | 0.080882 | 0.0 | 0.01 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.34816 | 0.34816 | 0.34816 | 0.0 | 0.06 Other | | 0.03474 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19189e+06 ave 2.19189e+06 max 2.19189e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191888 Ave neighs/atom = 273.98600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.960079683767, Press = 14.5148124647783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58256.265 -58256.265 -58600.441 -58600.441 332.87457 332.87457 45625.532 45625.532 1260.0473 1260.0473 13000 -58249.178 -58249.178 -58594.906 -58594.906 334.37493 334.37493 45673.762 45673.762 -3069.2989 -3069.2989 Loop time of 599.631 on 1 procs for 1000 steps with 8000 atoms Performance: 0.144 ns/day, 166.564 hours/ns, 1.668 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 599.12 | 599.12 | 599.12 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1072 | 0.1072 | 0.1072 | 0.0 | 0.02 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.36641 | 0.36641 | 0.36641 | 0.0 | 0.06 Other | | 0.03472 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191920 Ave neighs/atom = 273.99000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.847046944896, Press = -8.78093332816858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58249.178 -58249.178 -58594.906 -58594.906 334.37493 334.37493 45673.762 45673.762 -3069.2989 -3069.2989 14000 -58260.843 -58260.843 -58597.369 -58597.369 325.47506 325.47506 45612.397 45612.397 2470.6987 2470.6987 Loop time of 597.658 on 1 procs for 1000 steps with 8000 atoms Performance: 0.145 ns/day, 166.016 hours/ns, 1.673 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 597.19 | 597.19 | 597.19 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082346 | 0.082346 | 0.082346 | 0.0 | 0.01 Output | 4.18e-05 | 4.18e-05 | 4.18e-05 | 0.0 | 0.00 Modify | 0.33023 | 0.33023 | 0.33023 | 0.0 | 0.06 Other | | 0.05468 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19186e+06 ave 2.19186e+06 max 2.19186e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191862 Ave neighs/atom = 273.98275 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.763666401612, Press = 4.33535199723604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58260.843 -58260.843 -58597.369 -58597.369 325.47506 325.47506 45612.397 45612.397 2470.6987 2470.6987 15000 -58251.096 -58251.096 -58596.653 -58596.653 334.20987 334.20987 45649.447 45649.447 -803.75206 -803.75206 Loop time of 600.064 on 1 procs for 1000 steps with 8000 atoms Performance: 0.144 ns/day, 166.685 hours/ns, 1.666 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 599.58 | 599.58 | 599.58 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080642 | 0.080642 | 0.080642 | 0.0 | 0.01 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.36675 | 0.36675 | 0.36675 | 0.0 | 0.06 Other | | 0.03436 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191910 Ave neighs/atom = 273.98875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.72814399037, Press = 1.4091246033715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58251.096 -58251.096 -58596.653 -58596.653 334.20987 334.20987 45649.447 45649.447 -803.75206 -803.75206 16000 -58247.997 -58247.997 -58591.058 -58591.058 331.79626 331.79626 45634.154 45634.154 824.39761 824.39761 Loop time of 608.581 on 1 procs for 1000 steps with 8000 atoms Performance: 0.142 ns/day, 169.050 hours/ns, 1.643 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 608.09 | 608.09 | 608.09 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082911 | 0.082911 | 0.082911 | 0.0 | 0.01 Output | 5.56e-05 | 5.56e-05 | 5.56e-05 | 0.0 | 0.00 Modify | 0.37227 | 0.37227 | 0.37227 | 0.0 | 0.06 Other | | 0.03474 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19187e+06 ave 2.19187e+06 max 2.19187e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191872 Ave neighs/atom = 273.98400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.735365441116, Press = 0.00160838023214592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58247.997 -58247.997 -58591.058 -58591.058 331.79626 331.79626 45634.154 45634.154 824.39761 824.39761 17000 -58262.756 -58262.756 -58599.501 -58599.501 325.68758 325.68758 45643.552 45643.552 -598.87955 -598.87955 Loop time of 611.319 on 1 procs for 1000 steps with 8000 atoms Performance: 0.141 ns/day, 169.811 hours/ns, 1.636 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 610.8 | 610.8 | 610.8 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1005 | 0.1005 | 0.1005 | 0.0 | 0.02 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.38529 | 0.38529 | 0.38529 | 0.0 | 0.06 Other | | 0.03447 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19190e+06 ave 2.1919e+06 max 2.1919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191898 Ave neighs/atom = 273.98725 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.684573139396, Press = 3.22050988382368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58262.756 -58262.756 -58599.501 -58599.501 325.68758 325.68758 45643.552 45643.552 -598.87955 -598.87955 18000 -58249.175 -58249.175 -58594.924 -58594.924 334.39625 334.39625 45639.897 45639.897 152.08363 152.08363 Loop time of 615.593 on 1 procs for 1000 steps with 8000 atoms Performance: 0.140 ns/day, 170.998 hours/ns, 1.624 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 615.07 | 615.07 | 615.07 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12048 | 0.12048 | 0.12048 | 0.0 | 0.02 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.36826 | 0.36826 | 0.36826 | 0.0 | 0.06 Other | | 0.03494 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191916 Ave neighs/atom = 273.98950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.656808621466, Press = -4.08944622022821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58249.175 -58249.175 -58594.924 -58594.924 334.39625 334.39625 45639.897 45639.897 152.08363 152.08363 19000 -58258.659 -58258.659 -58599.208 -58599.208 329.36655 329.36655 45624.175 45624.175 1322.1351 1322.1351 Loop time of 604.127 on 1 procs for 1000 steps with 8000 atoms Performance: 0.143 ns/day, 167.813 hours/ns, 1.655 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 603.57 | 603.57 | 603.57 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080549 | 0.080549 | 0.080549 | 0.0 | 0.01 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.44071 | 0.44071 | 0.44071 | 0.0 | 0.07 Other | | 0.03482 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19190e+06 ave 2.1919e+06 max 2.1919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191898 Ave neighs/atom = 273.98725 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.58929377881, Press = 6.62616534322661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58258.659 -58258.659 -58599.208 -58599.208 329.36655 329.36655 45624.175 45624.175 1322.1351 1322.1351 20000 -58254.543 -58254.543 -58598.062 -58598.062 332.23918 332.23918 45666.597 45666.597 -2583.6269 -2583.6269 Loop time of 615.735 on 1 procs for 1000 steps with 8000 atoms Performance: 0.140 ns/day, 171.037 hours/ns, 1.624 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 615.27 | 615.27 | 615.27 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08046 | 0.08046 | 0.08046 | 0.0 | 0.01 Output | 4.34e-05 | 4.34e-05 | 4.34e-05 | 0.0 | 0.00 Modify | 0.34639 | 0.34639 | 0.34639 | 0.0 | 0.06 Other | | 0.03477 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191924 Ave neighs/atom = 273.99050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.627325754851, Press = -3.43665891079313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58254.543 -58254.543 -58598.062 -58598.062 332.23918 332.23918 45666.597 45666.597 -2583.6269 -2583.6269 21000 -58243.804 -58243.804 -58593.417 -58593.417 338.1323 338.1323 45613.314 45613.314 2879.3303 2879.3303 Loop time of 619.257 on 1 procs for 1000 steps with 8000 atoms Performance: 0.140 ns/day, 172.016 hours/ns, 1.615 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 618.7 | 618.7 | 618.7 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1212 | 0.1212 | 0.1212 | 0.0 | 0.02 Output | 0.0003536 | 0.0003536 | 0.0003536 | 0.0 | 0.00 Modify | 0.37391 | 0.37391 | 0.37391 | 0.0 | 0.06 Other | | 0.05773 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19188e+06 ave 2.19188e+06 max 2.19188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191884 Ave neighs/atom = 273.98550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.721370973053, Press = 2.42728428391719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58243.804 -58243.804 -58593.417 -58593.417 338.1323 338.1323 45613.314 45613.314 2879.3303 2879.3303 22000 -58251.303 -58251.303 -58597.817 -58597.817 335.13556 335.13556 45652.496 45652.496 -1156.7991 -1156.7991 Loop time of 603.994 on 1 procs for 1000 steps with 8000 atoms Performance: 0.143 ns/day, 167.776 hours/ns, 1.656 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 603.47 | 603.47 | 603.47 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095019 | 0.095019 | 0.095019 | 0.0 | 0.02 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.39398 | 0.39398 | 0.39398 | 0.0 | 0.07 Other | | 0.0356 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19190e+06 ave 2.1919e+06 max 2.1919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191900 Ave neighs/atom = 273.98750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.800822462913, Press = 0.99061353998279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58251.303 -58251.303 -58597.817 -58597.817 335.13556 335.13556 45652.496 45652.496 -1156.7991 -1156.7991 23000 -58253.764 -58253.764 -58596.433 -58596.433 331.41625 331.41625 45633.48 45633.48 628.33589 628.33589 Loop time of 588.361 on 1 procs for 1000 steps with 8000 atoms Performance: 0.147 ns/day, 163.434 hours/ns, 1.700 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 587.79 | 587.79 | 587.79 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081314 | 0.081314 | 0.081314 | 0.0 | 0.01 Output | 4.09e-05 | 4.09e-05 | 4.09e-05 | 0.0 | 0.00 Modify | 0.45249 | 0.45249 | 0.45249 | 0.0 | 0.08 Other | | 0.03466 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19186e+06 ave 2.19186e+06 max 2.19186e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191862 Ave neighs/atom = 273.98275 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.896516310282, Press = -0.166374128596424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58253.764 -58253.764 -58596.433 -58596.433 331.41625 331.41625 45633.48 45633.48 628.33589 628.33589 24000 -58247.937 -58247.937 -58594.139 -58594.139 334.83351 334.83351 45648.357 45648.357 -618.98067 -618.98067 Loop time of 583.369 on 1 procs for 1000 steps with 8000 atoms Performance: 0.148 ns/day, 162.047 hours/ns, 1.714 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 582.92 | 582.92 | 582.92 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080794 | 0.080794 | 0.080794 | 0.0 | 0.01 Output | 4.31e-05 | 4.31e-05 | 4.31e-05 | 0.0 | 0.00 Modify | 0.33548 | 0.33548 | 0.33548 | 0.0 | 0.06 Other | | 0.03455 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19186e+06 ave 2.19186e+06 max 2.19186e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191860 Ave neighs/atom = 273.98250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.90417603901, Press = 1.38732994003613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58247.937 -58247.937 -58594.139 -58594.139 334.83351 334.83351 45648.357 45648.357 -618.98067 -618.98067 25000 -58252.553 -58252.553 -58597.234 -58597.234 333.36245 333.36245 45638.76 45638.76 133.57719 133.57719 Loop time of 594.506 on 1 procs for 1000 steps with 8000 atoms Performance: 0.145 ns/day, 165.141 hours/ns, 1.682 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 594.01 | 594.01 | 594.01 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13394 | 0.13394 | 0.13394 | 0.0 | 0.02 Output | 4.33e-05 | 4.33e-05 | 4.33e-05 | 0.0 | 0.00 Modify | 0.32608 | 0.32608 | 0.32608 | 0.0 | 0.05 Other | | 0.03484 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19190e+06 ave 2.1919e+06 max 2.1919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191896 Ave neighs/atom = 273.98700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.834535594776, Press = -1.85112680638065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58252.553 -58252.553 -58597.234 -58597.234 333.36245 333.36245 45638.76 45638.76 133.57719 133.57719 26000 -58256.247 -58256.247 -58594.61 -58594.61 327.2516 327.2516 45628.808 45628.808 1092.8907 1092.8907 Loop time of 592.996 on 1 procs for 1000 steps with 8000 atoms Performance: 0.146 ns/day, 164.721 hours/ns, 1.686 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 592.45 | 592.45 | 592.45 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11109 | 0.11109 | 0.11109 | 0.0 | 0.02 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.37832 | 0.37832 | 0.37832 | 0.0 | 0.06 Other | | 0.05472 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19189e+06 ave 2.19189e+06 max 2.19189e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191894 Ave neighs/atom = 273.98675 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.822475193732, Press = 4.02221075495006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58256.247 -58256.247 -58594.61 -58594.61 327.2516 327.2516 45628.808 45628.808 1092.8907 1092.8907 27000 -58247.114 -58247.114 -58592.122 -58592.122 333.67855 333.67855 45662.4 45662.4 -1875.7958 -1875.7958 Loop time of 603.699 on 1 procs for 1000 steps with 8000 atoms Performance: 0.143 ns/day, 167.694 hours/ns, 1.656 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 603.2 | 603.2 | 603.2 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080966 | 0.080966 | 0.080966 | 0.0 | 0.01 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.38597 | 0.38597 | 0.38597 | 0.0 | 0.06 Other | | 0.03491 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19188e+06 ave 2.19188e+06 max 2.19188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191878 Ave neighs/atom = 273.98475 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.797449293112, Press = -2.64797938437246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58247.114 -58247.114 -58592.122 -58592.122 333.67855 333.67855 45662.4 45662.4 -1875.7958 -1875.7958 28000 -58249.556 -58249.556 -58592.522 -58592.522 331.70388 331.70388 45612.968 45612.968 2791.6252 2791.6252 Loop time of 588.234 on 1 procs for 1000 steps with 8000 atoms Performance: 0.147 ns/day, 163.398 hours/ns, 1.700 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 587.7 | 587.7 | 587.7 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086719 | 0.086719 | 0.086719 | 0.0 | 0.01 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.39766 | 0.39766 | 0.39766 | 0.0 | 0.07 Other | | 0.04501 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19189e+06 ave 2.19189e+06 max 2.19189e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191894 Ave neighs/atom = 273.98675 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.818431525374, Press = 2.38576994353905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58249.556 -58249.556 -58592.522 -58592.522 331.70388 331.70388 45612.968 45612.968 2791.6252 2791.6252 29000 -58252.359 -58252.359 -58596.437 -58596.437 332.77921 332.77921 45665.493 45665.493 -2358.495 -2358.495 Loop time of 575.789 on 1 procs for 1000 steps with 8000 atoms Performance: 0.150 ns/day, 159.941 hours/ns, 1.737 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 575.28 | 575.28 | 575.28 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10164 | 0.10164 | 0.10164 | 0.0 | 0.02 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.3689 | 0.3689 | 0.3689 | 0.0 | 0.06 Other | | 0.03485 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19189e+06 ave 2.19189e+06 max 2.19189e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191894 Ave neighs/atom = 273.98675 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.90471948273, Press = -0.221364140830134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58252.359 -58252.359 -58596.437 -58596.437 332.77921 332.77921 45665.493 45665.493 -2358.495 -2358.495 30000 -58244.044 -58244.044 -58590.423 -58590.423 335.00504 335.00504 45626.298 45626.298 1710.9827 1710.9827 Loop time of 594.201 on 1 procs for 1000 steps with 8000 atoms Performance: 0.145 ns/day, 165.056 hours/ns, 1.683 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 593.68 | 593.68 | 593.68 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083391 | 0.083391 | 0.083391 | 0.0 | 0.01 Output | 6e-05 | 6e-05 | 6e-05 | 0.0 | 0.00 Modify | 0.40263 | 0.40263 | 0.40263 | 0.0 | 0.07 Other | | 0.03534 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19186e+06 ave 2.19186e+06 max 2.19186e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191862 Ave neighs/atom = 273.98275 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.943001189123, Press = 0.285967184593473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58244.044 -58244.044 -58590.423 -58590.423 335.00504 335.00504 45626.298 45626.298 1710.9827 1710.9827 31000 -58250.439 -58250.439 -58597.968 -58597.968 336.11653 336.11653 45651.958 45651.958 -1103.5783 -1103.5783 Loop time of 801.724 on 1 procs for 1000 steps with 8000 atoms Performance: 0.108 ns/day, 222.701 hours/ns, 1.247 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 800.97 | 800.97 | 800.97 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14244 | 0.14244 | 0.14244 | 0.0 | 0.02 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.55713 | 0.55713 | 0.55713 | 0.0 | 0.07 Other | | 0.05533 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19188e+06 ave 2.19188e+06 max 2.19188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191880 Ave neighs/atom = 273.98500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.947664940084, Press = 0.86416997634588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58250.439 -58250.439 -58597.968 -58597.968 336.11653 336.11653 45651.958 45651.958 -1103.5783 -1103.5783 32000 -58247.554 -58247.554 -58585.175 -58585.175 326.53492 326.53492 45635.98 45635.98 754.83991 754.83991 Loop time of 785.215 on 1 procs for 1000 steps with 8000 atoms Performance: 0.110 ns/day, 218.115 hours/ns, 1.274 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 784.56 | 784.56 | 784.56 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12263 | 0.12263 | 0.12263 | 0.0 | 0.02 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.48166 | 0.48166 | 0.48166 | 0.0 | 0.06 Other | | 0.05467 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19186e+06 ave 2.19186e+06 max 2.19186e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191864 Ave neighs/atom = 273.98300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.97039136128, Press = -0.467818598136465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58247.554 -58247.554 -58585.175 -58585.175 326.53492 326.53492 45635.98 45635.98 754.83991 754.83991 33000 -58251.593 -58251.593 -58589.414 -58589.414 326.72803 326.72803 45643.659 45643.659 -130.64587 -130.64587 Loop time of 741.124 on 1 procs for 1000 steps with 8000 atoms Performance: 0.117 ns/day, 205.868 hours/ns, 1.349 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 740.47 | 740.47 | 740.47 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10202 | 0.10202 | 0.10202 | 0.0 | 0.01 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.49686 | 0.49686 | 0.49686 | 0.0 | 0.07 Other | | 0.055 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191912 Ave neighs/atom = 273.98900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.964111303685, Press = 1.63775995027205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58251.593 -58251.593 -58589.414 -58589.414 326.72803 326.72803 45643.659 45643.659 -130.64587 -130.64587 34000 -58246.265 -58246.265 -58597.627 -58597.627 339.82412 339.82412 45653.665 45653.665 -1116.1207 -1116.1207 Loop time of 743.904 on 1 procs for 1000 steps with 8000 atoms Performance: 0.116 ns/day, 206.640 hours/ns, 1.344 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 743.19 | 743.19 | 743.19 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10132 | 0.10132 | 0.10132 | 0.0 | 0.01 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.57533 | 0.57533 | 0.57533 | 0.0 | 0.08 Other | | 0.03523 | | | 0.00 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191922 Ave neighs/atom = 273.99025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.973238910473, Press = -2.78915475338861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58246.265 -58246.265 -58597.627 -58597.627 339.82412 339.82412 45653.665 45653.665 -1116.1207 -1116.1207 35000 -58253.818 -58253.818 -58597.646 -58597.646 332.53836 332.53836 45611.741 45611.741 2711.4483 2711.4483 Loop time of 608.745 on 1 procs for 1000 steps with 8000 atoms Performance: 0.142 ns/day, 169.096 hours/ns, 1.643 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 608.24 | 608.24 | 608.24 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081829 | 0.081829 | 0.081829 | 0.0 | 0.01 Output | 4.34e-05 | 4.34e-05 | 4.34e-05 | 0.0 | 0.00 Modify | 0.38388 | 0.38388 | 0.38388 | 0.0 | 0.06 Other | | 0.03472 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191916 Ave neighs/atom = 273.98950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.001173249235, Press = 2.78545277316789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58253.818 -58253.818 -58597.646 -58597.646 332.53836 332.53836 45611.741 45611.741 2711.4483 2711.4483 36000 -58252.497 -58252.497 -58596.357 -58596.357 332.56938 332.56938 45668.889 45668.889 -2728.4387 -2728.4387 Loop time of 587.802 on 1 procs for 1000 steps with 8000 atoms Performance: 0.147 ns/day, 163.278 hours/ns, 1.701 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 587.21 | 587.21 | 587.21 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10321 | 0.10321 | 0.10321 | 0.0 | 0.02 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.42168 | 0.42168 | 0.42168 | 0.0 | 0.07 Other | | 0.06934 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191918 Ave neighs/atom = 273.98975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.034401485154, Press = -0.895745512833374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58252.497 -58252.497 -58596.357 -58596.357 332.56938 332.56938 45668.889 45668.889 -2728.4387 -2728.4387 37000 -58252.877 -58252.877 -58597.968 -58597.968 333.75917 333.75917 45625.658 45625.658 1387.9384 1387.9384 Loop time of 548.662 on 1 procs for 1000 steps with 8000 atoms Performance: 0.157 ns/day, 152.406 hours/ns, 1.823 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 548.19 | 548.19 | 548.19 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082084 | 0.082084 | 0.082084 | 0.0 | 0.01 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.3517 | 0.3517 | 0.3517 | 0.0 | 0.06 Other | | 0.03491 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19187e+06 ave 2.19187e+06 max 2.19187e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191866 Ave neighs/atom = 273.98325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.993330684226, Press = 0.331608946569041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58252.877 -58252.877 -58597.968 -58597.968 333.75917 333.75917 45625.658 45625.658 1387.9384 1387.9384 38000 -58256.67 -58256.67 -58599.436 -58599.436 331.51043 331.51043 45646.615 45646.615 -715.31451 -715.31451 Loop time of 497.505 on 1 procs for 1000 steps with 8000 atoms Performance: 0.174 ns/day, 138.196 hours/ns, 2.010 timesteps/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 497.08 | 497.08 | 497.08 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081676 | 0.081676 | 0.081676 | 0.0 | 0.02 Output | 4.57e-05 | 4.57e-05 | 4.57e-05 | 0.0 | 0.00 Modify | 0.30708 | 0.30708 | 0.30708 | 0.0 | 0.06 Other | | 0.03485 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19190e+06 ave 2.1919e+06 max 2.1919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191900 Ave neighs/atom = 273.98750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.982426000428, Press = 0.234696247184658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58256.67 -58256.67 -58599.436 -58599.436 331.51043 331.51043 45646.615 45646.615 -715.31451 -715.31451 39000 -58249.835 -58249.835 -58593.365 -58593.365 332.24925 332.24925 45636.506 45636.506 534.1713 534.1713 Loop time of 498.262 on 1 procs for 1000 steps with 8000 atoms Performance: 0.173 ns/day, 138.406 hours/ns, 2.007 timesteps/s 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 497.81 | 497.81 | 497.81 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082563 | 0.082563 | 0.082563 | 0.0 | 0.02 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.33025 | 0.33025 | 0.33025 | 0.0 | 0.07 Other | | 0.03488 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191914 Ave neighs/atom = 273.98925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 45640.9912005853 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0