# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.56700000166893*${_u_distance} variable latticeconst_converted equal 3.56700000166893*1 lattice diamond ${latticeconst_converted} lattice diamond 3.56700000166893 Lattice spacing in x,y,z = 3.5670000 3.5670000 3.5670000 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.670000 35.670000 35.670000) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 12.0107*${_u_mass} variable mass_converted equal 12.0107*1 kim_interactions C #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_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 45384.6853267038 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45384.6853267038/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45384.6853267038/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 45384.6853267038/(1*1*${_u_distance}) variable V0_metal equal 45384.6853267038/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 45384.6853267038*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 45384.6853267038 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58615.539 -58615.539 -58960 -58960 333.15 333.15 45384.685 45384.685 8106.795 8106.795 1000 -58227.177 -58227.177 -58583.255 -58583.255 344.38461 344.38461 45881.03 45881.03 -3473.4261 -3473.4261 Loop time of 92.8004 on 1 procs for 1000 steps with 8000 atoms Performance: 0.931 ns/day, 25.778 hours/ns, 10.776 timesteps/s 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.376 | 92.376 | 92.376 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08517 | 0.08517 | 0.08517 | 0.0 | 0.09 Output | 6.54e-05 | 6.54e-05 | 6.54e-05 | 0.0 | 0.00 Modify | 0.30316 | 0.30316 | 0.30316 | 0.0 | 0.33 Other | | 0.03606 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58227.177 -58227.177 -58583.255 -58583.255 344.38461 344.38461 45881.03 45881.03 -3473.4261 -3473.4261 2000 -58264.027 -58264.027 -58591.576 -58591.576 316.79381 316.79381 45811.25 45811.25 1531.2608 1531.2608 Loop time of 94.3086 on 1 procs for 1000 steps with 8000 atoms Performance: 0.916 ns/day, 26.197 hours/ns, 10.603 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.888 | 93.888 | 93.888 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076057 | 0.076057 | 0.076057 | 0.0 | 0.08 Output | 6.33e-05 | 6.33e-05 | 6.33e-05 | 0.0 | 0.00 Modify | 0.30803 | 0.30803 | 0.30803 | 0.0 | 0.33 Other | | 0.03619 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263986 Ave neighs/atom = 157.99825 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58264.027 -58264.027 -58591.576 -58591.576 316.79381 316.79381 45811.25 45811.25 1531.2608 1531.2608 3000 -58247.799 -58247.799 -58592.947 -58592.947 333.81439 333.81439 45832.282 45832.282 -83.296205 -83.296205 Loop time of 93.2596 on 1 procs for 1000 steps with 8000 atoms Performance: 0.926 ns/day, 25.905 hours/ns, 10.723 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.842 | 92.842 | 92.842 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075356 | 0.075356 | 0.075356 | 0.0 | 0.08 Output | 5.24e-05 | 5.24e-05 | 5.24e-05 | 0.0 | 0.00 Modify | 0.30565 | 0.30565 | 0.30565 | 0.0 | 0.33 Other | | 0.03615 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263990 Ave neighs/atom = 157.99875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58247.799 -58247.799 -58592.947 -58592.947 333.81439 333.81439 45832.282 45832.282 -83.296205 -83.296205 4000 -58252.656 -58252.656 -58590.072 -58590.072 326.33637 326.33637 45831.305 45831.305 16.931689 16.931689 Loop time of 92.211 on 1 procs for 1000 steps with 8000 atoms Performance: 0.937 ns/day, 25.614 hours/ns, 10.845 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.799 | 91.799 | 91.799 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074435 | 0.074435 | 0.074435 | 0.0 | 0.08 Output | 5.1e-05 | 5.1e-05 | 5.1e-05 | 0.0 | 0.00 Modify | 0.30246 | 0.30246 | 0.30246 | 0.0 | 0.33 Other | | 0.03544 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263988 Ave neighs/atom = 157.99850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58252.656 -58252.656 -58590.072 -58590.072 326.33637 326.33637 45831.305 45831.305 16.931689 16.931689 5000 -58256.451 -58256.451 -58593.249 -58593.249 325.73861 325.73861 45813.72 45813.72 1407.4039 1407.4039 Loop time of 87.5737 on 1 procs for 1000 steps with 8000 atoms Performance: 0.987 ns/day, 24.326 hours/ns, 11.419 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.171 | 87.171 | 87.171 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072071 | 0.072071 | 0.072071 | 0.0 | 0.08 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.29667 | 0.29667 | 0.29667 | 0.0 | 0.34 Other | | 0.03418 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263986 Ave neighs/atom = 157.99825 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.9066921543, Press = 231.815744806157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58256.451 -58256.451 -58593.249 -58593.249 325.73861 325.73861 45813.72 45813.72 1407.4039 1407.4039 6000 -58246.957 -58246.957 -58597.419 -58597.419 338.95395 338.95395 45861.606 45861.606 -3129.3491 -3129.3491 Loop time of 75.097 on 1 procs for 1000 steps with 8000 atoms Performance: 1.151 ns/day, 20.860 hours/ns, 13.316 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.728 | 74.728 | 74.728 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063621 | 0.063621 | 0.063621 | 0.0 | 0.08 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.27533 | 0.27533 | 0.27533 | 0.0 | 0.37 Other | | 0.03033 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26398e+06 ave 1.26398e+06 max 1.26398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263982 Ave neighs/atom = 157.99775 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.742187974181, Press = -25.6253067843444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58246.957 -58246.957 -58597.419 -58597.419 338.95395 338.95395 45861.606 45861.606 -3129.3491 -3129.3491 7000 -58259.227 -58259.227 -58604.625 -58604.625 334.05617 334.05617 45772.999 45772.999 4545.5812 4545.5812 Loop time of 73.7018 on 1 procs for 1000 steps with 8000 atoms Performance: 1.172 ns/day, 20.473 hours/ns, 13.568 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.339 | 73.339 | 73.339 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062734 | 0.062734 | 0.062734 | 0.0 | 0.09 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.27023 | 0.27023 | 0.27023 | 0.0 | 0.37 Other | | 0.02976 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263988 Ave neighs/atom = 157.99850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.998318477967, Press = -9.4055396412013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58259.227 -58259.227 -58604.625 -58604.625 334.05617 334.05617 45772.999 45772.999 4545.5812 4545.5812 8000 -58247.425 -58247.425 -58594.288 -58594.288 335.47335 335.47335 45859.734 45859.734 -2759.6506 -2759.6506 Loop time of 73.436 on 1 procs for 1000 steps with 8000 atoms Performance: 1.177 ns/day, 20.399 hours/ns, 13.617 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.073 | 73.073 | 73.073 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062667 | 0.062667 | 0.062667 | 0.0 | 0.09 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.2706 | 0.2706 | 0.2706 | 0.0 | 0.37 Other | | 0.02979 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263996 Ave neighs/atom = 157.99950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.086196815043, Press = 19.0291330304754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58247.425 -58247.425 -58594.288 -58594.288 335.47335 335.47335 45859.734 45859.734 -2759.6506 -2759.6506 9000 -58255.901 -58255.901 -58599.202 -58599.202 332.02736 332.02736 45817.556 45817.556 688.81823 688.81823 Loop time of 73.3914 on 1 procs for 1000 steps with 8000 atoms Performance: 1.177 ns/day, 20.387 hours/ns, 13.626 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.029 | 73.029 | 73.029 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062229 | 0.062229 | 0.062229 | 0.0 | 0.08 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.27069 | 0.27069 | 0.27069 | 0.0 | 0.37 Other | | 0.02974 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263988 Ave neighs/atom = 157.99850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.004540386319, Press = -9.49990124895187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58255.901 -58255.901 -58599.202 -58599.202 332.02736 332.02736 45817.556 45817.556 688.81823 688.81823 10000 -58254.161 -58254.161 -58595.688 -58595.688 330.31215 330.31215 45823.534 45823.534 393.81943 393.81943 Loop time of 73.5637 on 1 procs for 1000 steps with 8000 atoms Performance: 1.174 ns/day, 20.434 hours/ns, 13.594 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.201 | 73.201 | 73.201 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062684 | 0.062684 | 0.062684 | 0.0 | 0.09 Output | 3.83e-05 | 3.83e-05 | 3.83e-05 | 0.0 | 0.00 Modify | 0.27058 | 0.27058 | 0.27058 | 0.0 | 0.37 Other | | 0.02968 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263986 Ave neighs/atom = 157.99825 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.125261763189, Press = 7.28237437248097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58254.161 -58254.161 -58595.688 -58595.688 330.31215 330.31215 45823.534 45823.534 393.81943 393.81943 11000 -58245.319 -58245.319 -58599.486 -58599.486 342.53657 342.53657 45842.088 45842.088 -1363.8145 -1363.8145 Loop time of 74.5373 on 1 procs for 1000 steps with 8000 atoms Performance: 1.159 ns/day, 20.705 hours/ns, 13.416 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.172 | 74.172 | 74.172 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06279 | 0.06279 | 0.06279 | 0.0 | 0.08 Output | 4.31e-05 | 4.31e-05 | 4.31e-05 | 0.0 | 0.00 Modify | 0.27266 | 0.27266 | 0.27266 | 0.0 | 0.37 Other | | 0.0299 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26398e+06 ave 1.26398e+06 max 1.26398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263982 Ave neighs/atom = 157.99775 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.179639406956, Press = -5.74718737628921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58245.319 -58245.319 -58599.486 -58599.486 342.53657 342.53657 45842.088 45842.088 -1363.8145 -1363.8145 12000 -58254.329 -58254.329 -58598.755 -58598.755 333.11692 333.11692 45788.487 45788.487 3628.6802 3628.6802 Loop time of 74.185 on 1 procs for 1000 steps with 8000 atoms Performance: 1.165 ns/day, 20.607 hours/ns, 13.480 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.82 | 73.82 | 73.82 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062839 | 0.062839 | 0.062839 | 0.0 | 0.08 Output | 3.82e-05 | 3.82e-05 | 3.82e-05 | 0.0 | 0.00 Modify | 0.27181 | 0.27181 | 0.27181 | 0.0 | 0.37 Other | | 0.02997 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263996 Ave neighs/atom = 157.99950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.355056131195, Press = 8.6190980002361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58254.329 -58254.329 -58598.755 -58598.755 333.11692 333.11692 45788.487 45788.487 3628.6802 3628.6802 13000 -58242.918 -58242.918 -58588.322 -58588.322 334.06183 334.06183 45887.946 45887.946 -4902.0741 -4902.0741 Loop time of 74.8296 on 1 procs for 1000 steps with 8000 atoms Performance: 1.155 ns/day, 20.786 hours/ns, 13.364 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.463 | 74.463 | 74.463 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063449 | 0.063449 | 0.063449 | 0.0 | 0.08 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.27291 | 0.27291 | 0.27291 | 0.0 | 0.36 Other | | 0.03016 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263994 Ave neighs/atom = 157.99925 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.423606982192, Press = -0.174701671342391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58242.918 -58242.918 -58588.322 -58588.322 334.06183 334.06183 45887.946 45887.946 -4902.0741 -4902.0741 14000 -58253.643 -58253.643 -58595.353 -58595.353 330.48933 330.48933 45798.925 45798.925 2775.1904 2775.1904 Loop time of 73.4697 on 1 procs for 1000 steps with 8000 atoms Performance: 1.176 ns/day, 20.408 hours/ns, 13.611 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.107 | 73.107 | 73.107 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062953 | 0.062953 | 0.062953 | 0.0 | 0.09 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.26994 | 0.26994 | 0.26994 | 0.0 | 0.37 Other | | 0.02979 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263990 Ave neighs/atom = 157.99875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.530047379642, Press = -3.53676177580594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58253.643 -58253.643 -58595.353 -58595.353 330.48933 330.48933 45798.925 45798.925 2775.1904 2775.1904 15000 -58250.38 -58250.38 -58592.688 -58592.688 331.06713 331.06713 45842.585 45842.585 -1081.0473 -1081.0473 Loop time of 73.1973 on 1 procs for 1000 steps with 8000 atoms Performance: 1.180 ns/day, 20.333 hours/ns, 13.662 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.836 | 72.836 | 72.836 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062606 | 0.062606 | 0.062606 | 0.0 | 0.09 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.26909 | 0.26909 | 0.26909 | 0.0 | 0.37 Other | | 0.02967 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263996 Ave neighs/atom = 157.99950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.496293557213, Press = 3.87407391787365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58250.38 -58250.38 -58592.688 -58592.688 331.06713 331.06713 45842.585 45842.585 -1081.0473 -1081.0473 16000 -58261.238 -58261.238 -58602.3 -58602.3 329.86336 329.86336 45817.085 45817.085 359.58898 359.58898 Loop time of 73.5614 on 1 procs for 1000 steps with 8000 atoms Performance: 1.175 ns/day, 20.434 hours/ns, 13.594 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.198 | 73.198 | 73.198 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063194 | 0.063194 | 0.063194 | 0.0 | 0.09 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.2703 | 0.2703 | 0.2703 | 0.0 | 0.37 Other | | 0.02979 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263994 Ave neighs/atom = 157.99925 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.373044799871, Press = -5.09591830216451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58261.238 -58261.238 -58602.3 -58602.3 329.86336 329.86336 45817.085 45817.085 359.58898 359.58898 17000 -58253.891 -58253.891 -58601.556 -58601.556 336.24856 336.24856 45820.044 45820.044 390.68546 390.68546 Loop time of 74.5357 on 1 procs for 1000 steps with 8000 atoms Performance: 1.159 ns/day, 20.704 hours/ns, 13.416 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.17 | 74.17 | 74.17 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063411 | 0.063411 | 0.063411 | 0.0 | 0.09 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.27235 | 0.27235 | 0.27235 | 0.0 | 0.37 Other | | 0.02998 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263992 Ave neighs/atom = 157.99900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.340839901724, Press = 5.23715647067801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58253.891 -58253.891 -58601.556 -58601.556 336.24856 336.24856 45820.044 45820.044 390.68546 390.68546 18000 -58257.674 -58257.674 -58600.224 -58600.224 331.30103 331.30103 45845.169 45845.169 -1995.3504 -1995.3504 Loop time of 74.179 on 1 procs for 1000 steps with 8000 atoms Performance: 1.165 ns/day, 20.605 hours/ns, 13.481 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.815 | 73.815 | 73.815 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062546 | 0.062546 | 0.062546 | 0.0 | 0.08 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.27137 | 0.27137 | 0.27137 | 0.0 | 0.37 Other | | 0.02981 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263992 Ave neighs/atom = 157.99900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.293710277067, Press = -3.90064395519512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58257.674 -58257.674 -58600.224 -58600.224 331.30103 331.30103 45845.169 45845.169 -1995.3504 -1995.3504 19000 -58246.466 -58246.466 -58596.144 -58596.144 338.19489 338.19489 45800.933 45800.933 2768.7647 2768.7647 Loop time of 74.5385 on 1 procs for 1000 steps with 8000 atoms Performance: 1.159 ns/day, 20.705 hours/ns, 13.416 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.173 | 74.173 | 74.173 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063138 | 0.063138 | 0.063138 | 0.0 | 0.08 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.2725 | 0.2725 | 0.2725 | 0.0 | 0.37 Other | | 0.02997 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263990 Ave neighs/atom = 157.99875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.327043652275, Press = 2.63995210572771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58246.466 -58246.466 -58596.144 -58596.144 338.19489 338.19489 45800.933 45800.933 2768.7647 2768.7647 20000 -58256.332 -58256.332 -58601.637 -58601.637 333.96641 333.96641 45856.696 45856.696 -3220.3075 -3220.3075 Loop time of 72.8819 on 1 procs for 1000 steps with 8000 atoms Performance: 1.185 ns/day, 20.245 hours/ns, 13.721 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.521 | 72.521 | 72.521 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062174 | 0.062174 | 0.062174 | 0.0 | 0.09 Output | 3.83e-05 | 3.83e-05 | 3.83e-05 | 0.0 | 0.00 Modify | 0.26884 | 0.26884 | 0.26884 | 0.0 | 0.37 Other | | 0.02957 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263994 Ave neighs/atom = 157.99925 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.363067386708, Press = 0.324240221520113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58256.332 -58256.332 -58601.637 -58601.637 333.96641 333.96641 45856.696 45856.696 -3220.3075 -3220.3075 21000 -58248.457 -58248.457 -58597.688 -58597.688 337.76345 337.76345 45806.54 45806.54 2019.1177 2019.1177 Loop time of 73.8208 on 1 procs for 1000 steps with 8000 atoms Performance: 1.170 ns/day, 20.506 hours/ns, 13.546 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.457 | 73.457 | 73.457 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062092 | 0.062092 | 0.062092 | 0.0 | 0.08 Output | 8.42e-05 | 8.42e-05 | 8.42e-05 | 0.0 | 0.00 Modify | 0.27125 | 0.27125 | 0.27125 | 0.0 | 0.37 Other | | 0.02994 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263990 Ave neighs/atom = 157.99875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.451600304218, Press = -2.63710992222321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58248.457 -58248.457 -58597.688 -58597.688 337.76345 337.76345 45806.54 45806.54 2019.1177 2019.1177 22000 -58254.844 -58254.844 -58601.032 -58601.032 334.82089 334.82089 45835.109 45835.109 -1059.2149 -1059.2149 Loop time of 73.8515 on 1 procs for 1000 steps with 8000 atoms Performance: 1.170 ns/day, 20.514 hours/ns, 13.541 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.487 | 73.487 | 73.487 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06281 | 0.06281 | 0.06281 | 0.0 | 0.09 Output | 4.57e-05 | 4.57e-05 | 4.57e-05 | 0.0 | 0.00 Modify | 0.2716 | 0.2716 | 0.2716 | 0.0 | 0.37 Other | | 0.03014 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263996 Ave neighs/atom = 157.99950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.433270090378, Press = 3.22128932898373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58254.844 -58254.844 -58601.032 -58601.032 334.82089 334.82089 45835.109 45835.109 -1059.2149 -1059.2149 23000 -58250.457 -58250.457 -58593.817 -58593.817 332.08517 332.08517 45831.294 45831.294 -56.853536 -56.853536 Loop time of 74.666 on 1 procs for 1000 steps with 8000 atoms Performance: 1.157 ns/day, 20.741 hours/ns, 13.393 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.3 | 74.3 | 74.3 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063261 | 0.063261 | 0.063261 | 0.0 | 0.08 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.2728 | 0.2728 | 0.2728 | 0.0 | 0.37 Other | | 0.03016 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263986 Ave neighs/atom = 157.99825 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.455179176336, Press = -2.25758843860566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58250.457 -58250.457 -58593.817 -58593.817 332.08517 332.08517 45831.294 45831.294 -56.853536 -56.853536 24000 -58250.151 -58250.151 -58596.872 -58596.872 335.33529 335.33529 45820.105 45820.105 760.13549 760.13549 Loop time of 74.809 on 1 procs for 1000 steps with 8000 atoms Performance: 1.155 ns/day, 20.780 hours/ns, 13.367 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.443 | 74.443 | 74.443 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062964 | 0.062964 | 0.062964 | 0.0 | 0.08 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.27297 | 0.27297 | 0.27297 | 0.0 | 0.36 Other | | 0.03011 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263996 Ave neighs/atom = 157.99950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.474822963318, Press = 1.84538648362518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58250.151 -58250.151 -58596.872 -58596.872 335.33529 335.33529 45820.105 45820.105 760.13549 760.13549 25000 -58254.547 -58254.547 -58595.992 -58595.992 330.23236 330.23236 45836.338 45836.338 -824.80794 -824.80794 Loop time of 73.7547 on 1 procs for 1000 steps with 8000 atoms Performance: 1.171 ns/day, 20.487 hours/ns, 13.558 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.391 | 73.391 | 73.391 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062807 | 0.062807 | 0.062807 | 0.0 | 0.09 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.27154 | 0.27154 | 0.27154 | 0.0 | 0.37 Other | | 0.02972 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26398e+06 ave 1.26398e+06 max 1.26398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263980 Ave neighs/atom = 157.99750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.532808824347, Press = -0.635397844538095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58254.547 -58254.547 -58595.992 -58595.992 330.23236 330.23236 45836.338 45836.338 -824.80794 -824.80794 26000 -58249.825 -58249.825 -58595.422 -58595.422 334.24884 334.24884 45813.36 45813.36 1510.9259 1510.9259 Loop time of 73.3572 on 1 procs for 1000 steps with 8000 atoms Performance: 1.178 ns/day, 20.377 hours/ns, 13.632 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.994 | 72.994 | 72.994 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062678 | 0.062678 | 0.062678 | 0.0 | 0.09 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.27032 | 0.27032 | 0.27032 | 0.0 | 0.37 Other | | 0.02975 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263986 Ave neighs/atom = 157.99825 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.490027484904, Press = -0.432902500830602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58249.825 -58249.825 -58595.422 -58595.422 334.24884 334.24884 45813.36 45813.36 1510.9259 1510.9259 27000 -58258.054 -58258.054 -58598.676 -58598.676 329.43662 329.43662 45850.889 45850.889 -2454.7695 -2454.7695 Loop time of 74.0468 on 1 procs for 1000 steps with 8000 atoms Performance: 1.167 ns/day, 20.569 hours/ns, 13.505 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.682 | 73.682 | 73.682 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063021 | 0.063021 | 0.063021 | 0.0 | 0.09 Output | 3.82e-05 | 3.82e-05 | 3.82e-05 | 0.0 | 0.00 Modify | 0.27133 | 0.27133 | 0.27133 | 0.0 | 0.37 Other | | 0.02991 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.437004880064, Press = 2.59056792929015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58258.054 -58258.054 -58598.676 -58598.676 329.43662 329.43662 45850.889 45850.889 -2454.7695 -2454.7695 28000 -58244.042 -58244.042 -58594.653 -58594.653 339.09769 339.09769 45820.658 45820.658 1114.2446 1114.2446 Loop time of 74.2088 on 1 procs for 1000 steps with 8000 atoms Performance: 1.164 ns/day, 20.614 hours/ns, 13.475 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.843 | 73.843 | 73.843 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063268 | 0.063268 | 0.063268 | 0.0 | 0.09 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.27238 | 0.27238 | 0.27238 | 0.0 | 0.37 Other | | 0.02999 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263986 Ave neighs/atom = 157.99825 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.457765753031, Press = -4.12083353910925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58244.042 -58244.042 -58594.653 -58594.653 339.09769 339.09769 45820.658 45820.658 1114.2446 1114.2446 29000 -58256.215 -58256.215 -58595.74 -58595.74 328.37611 328.37611 45818.41 45818.41 956.30741 956.30741 Loop time of 74.855 on 1 procs for 1000 steps with 8000 atoms Performance: 1.154 ns/day, 20.793 hours/ns, 13.359 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.488 | 74.488 | 74.488 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063227 | 0.063227 | 0.063227 | 0.0 | 0.08 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.27368 | 0.27368 | 0.27368 | 0.0 | 0.37 Other | | 0.03002 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263996 Ave neighs/atom = 157.99950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.49402333974, Press = 2.94984542579485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58256.215 -58256.215 -58595.74 -58595.74 328.37611 328.37611 45818.41 45818.41 956.30741 956.30741 30000 -58243.467 -58243.467 -58587.748 -58587.748 332.97638 332.97638 45842.789 45842.789 -602.44056 -602.44056 Loop time of 75.821 on 1 procs for 1000 steps with 8000 atoms Performance: 1.140 ns/day, 21.061 hours/ns, 13.189 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.451 | 75.451 | 75.451 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063264 | 0.063264 | 0.063264 | 0.0 | 0.08 Output | 3.82e-05 | 3.82e-05 | 3.82e-05 | 0.0 | 0.00 Modify | 0.27559 | 0.27559 | 0.27559 | 0.0 | 0.36 Other | | 0.03152 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263996 Ave neighs/atom = 157.99950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.494161674709, Press = -1.22790547863025 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58243.467 -58243.467 -58587.748 -58587.748 332.97638 332.97638 45842.789 45842.789 -602.44056 -602.44056 31000 -58255.05 -58255.05 -58596.794 -58596.794 330.52234 330.52234 45818.288 45818.288 868.33698 868.33698 Loop time of 74.605 on 1 procs for 1000 steps with 8000 atoms Performance: 1.158 ns/day, 20.724 hours/ns, 13.404 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.24 | 74.24 | 74.24 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063131 | 0.063131 | 0.063131 | 0.0 | 0.08 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.27172 | 0.27172 | 0.27172 | 0.0 | 0.36 Other | | 0.02995 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263992 Ave neighs/atom = 157.99900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.530565350925, Press = -0.0402087009549239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58255.05 -58255.05 -58596.794 -58596.794 330.52234 330.52234 45818.288 45818.288 868.33698 868.33698 32000 -58249.369 -58249.369 -58592.369 -58592.369 331.73735 331.73735 45832.028 45832.028 -63.150716 -63.150716 Loop time of 74.1218 on 1 procs for 1000 steps with 8000 atoms Performance: 1.166 ns/day, 20.589 hours/ns, 13.491 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.757 | 73.757 | 73.757 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062989 | 0.062989 | 0.062989 | 0.0 | 0.08 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.27185 | 0.27185 | 0.27185 | 0.0 | 0.37 Other | | 0.02999 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263990 Ave neighs/atom = 157.99875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.552287530144, Press = -0.098004877136294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58249.369 -58249.369 -58592.369 -58592.369 331.73735 331.73735 45832.028 45832.028 -63.150716 -63.150716 33000 -58257.907 -58257.907 -58599.737 -58599.737 330.60504 330.60504 45823.504 45823.504 109.57591 109.57591 Loop time of 74.3173 on 1 procs for 1000 steps with 8000 atoms Performance: 1.163 ns/day, 20.644 hours/ns, 13.456 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.952 | 73.952 | 73.952 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06299 | 0.06299 | 0.06299 | 0.0 | 0.08 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.27207 | 0.27207 | 0.27207 | 0.0 | 0.37 Other | | 0.02968 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263992 Ave neighs/atom = 157.99900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.524104798613, Press = -0.398729551161674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58257.907 -58257.907 -58599.737 -58599.737 330.60504 330.60504 45823.504 45823.504 109.57591 109.57591 34000 -58254.78 -58254.78 -58598.092 -58598.092 332.03877 332.03877 45827.191 45827.191 -108.97401 -108.97401 Loop time of 74.5762 on 1 procs for 1000 steps with 8000 atoms Performance: 1.159 ns/day, 20.716 hours/ns, 13.409 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.209 | 74.209 | 74.209 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063497 | 0.063497 | 0.063497 | 0.0 | 0.09 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.27345 | 0.27345 | 0.27345 | 0.0 | 0.37 Other | | 0.03038 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263996 Ave neighs/atom = 157.99950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.496209167537, Press = -0.0785183502145254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58254.78 -58254.78 -58598.092 -58598.092 332.03877 332.03877 45827.191 45827.191 -108.97401 -108.97401 35000 -58254.187 -58254.187 -58599.13 -58599.13 333.61556 333.61556 45831.993 45831.993 -590.19755 -590.19755 Loop time of 74.4186 on 1 procs for 1000 steps with 8000 atoms Performance: 1.161 ns/day, 20.672 hours/ns, 13.437 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.053 | 74.053 | 74.053 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06316 | 0.06316 | 0.06316 | 0.0 | 0.08 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.27215 | 0.27215 | 0.27215 | 0.0 | 0.37 Other | | 0.02992 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26398e+06 ave 1.26398e+06 max 1.26398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263984 Ave neighs/atom = 157.99800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.43478845115, Press = -1.19250198403834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58254.187 -58254.187 -58599.13 -58599.13 333.61556 333.61556 45831.993 45831.993 -590.19755 -590.19755 36000 -58250.411 -58250.411 -58592.979 -58592.979 331.31862 331.31862 45814.292 45814.292 1556.7073 1556.7073 Loop time of 73 on 1 procs for 1000 steps with 8000 atoms Performance: 1.184 ns/day, 20.278 hours/ns, 13.699 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.638 | 72.638 | 72.638 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062518 | 0.062518 | 0.062518 | 0.0 | 0.09 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.26948 | 0.26948 | 0.26948 | 0.0 | 0.37 Other | | 0.02953 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263986 Ave neighs/atom = 157.99825 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.398582308271, Press = 0.465435685191745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58250.411 -58250.411 -58592.979 -58592.979 331.31862 331.31862 45814.292 45814.292 1556.7073 1556.7073 37000 -58255.957 -58255.957 -58599.099 -58599.099 331.87429 331.87429 45850.528 45850.528 -2422.578 -2422.578 Loop time of 71.9223 on 1 procs for 1000 steps with 8000 atoms Performance: 1.201 ns/day, 19.978 hours/ns, 13.904 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.564 | 71.564 | 71.564 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061617 | 0.061617 | 0.061617 | 0.0 | 0.09 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.26714 | 0.26714 | 0.26714 | 0.0 | 0.37 Other | | 0.02938 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263992 Ave neighs/atom = 157.99900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.353343296928, Press = -0.876220424031588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58255.957 -58255.957 -58599.099 -58599.099 331.87429 331.87429 45850.528 45850.528 -2422.578 -2422.578 38000 -58247.762 -58247.762 -58592.223 -58592.223 333.14942 333.14942 45798.018 45798.018 3347.2118 3347.2118 Loop time of 69.4338 on 1 procs for 1000 steps with 8000 atoms Performance: 1.244 ns/day, 19.287 hours/ns, 14.402 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.083 | 69.083 | 69.083 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060583 | 0.060583 | 0.060583 | 0.0 | 0.09 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.26197 | 0.26197 | 0.26197 | 0.0 | 0.38 Other | | 0.02863 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263994 Ave neighs/atom = 157.99925 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.344874673299, Press = -1.1850025257793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58247.762 -58247.762 -58592.223 -58592.223 333.14942 333.14942 45798.018 45798.018 3347.2118 3347.2118 39000 -58249.683 -58249.683 -58593.713 -58593.713 332.73281 332.73281 45858.374 45858.374 -2643.4552 -2643.4552 Loop time of 70.3652 on 1 procs for 1000 steps with 8000 atoms Performance: 1.228 ns/day, 19.546 hours/ns, 14.212 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.011 | 70.011 | 70.011 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061116 | 0.061116 | 0.061116 | 0.0 | 0.09 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.26365 | 0.26365 | 0.26365 | 0.0 | 0.37 Other | | 0.0289 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263990 Ave neighs/atom = 157.99875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.341869079068, Press = 1.5701815026421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58249.683 -58249.683 -58593.713 -58593.713 332.73281 332.73281 45858.374 45858.374 -2643.4552 -2643.4552 40000 -58252.457 -58252.457 -58597.666 -58597.666 333.87328 333.87328 45822.272 45822.272 590.64312 590.64312 Loop time of 70.2473 on 1 procs for 1000 steps with 8000 atoms Performance: 1.230 ns/day, 19.513 hours/ns, 14.235 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.893 | 69.893 | 69.893 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061315 | 0.061315 | 0.061315 | 0.0 | 0.09 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.2641 | 0.2641 | 0.2641 | 0.0 | 0.38 Other | | 0.0289 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263994 Ave neighs/atom = 157.99925 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.388466248447, Press = -2.75597994283692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58252.457 -58252.457 -58597.666 -58597.666 333.87328 333.87328 45822.272 45822.272 590.64312 590.64312 41000 -58250.406 -58250.406 -58593.021 -58593.021 331.36444 331.36444 45824.543 45824.543 717.82205 717.82205 Loop time of 69.3444 on 1 procs for 1000 steps with 8000 atoms Performance: 1.246 ns/day, 19.262 hours/ns, 14.421 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.992 | 68.992 | 68.992 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061215 | 0.061215 | 0.061215 | 0.0 | 0.09 Output | 4.87e-05 | 4.87e-05 | 4.87e-05 | 0.0 | 0.00 Modify | 0.26264 | 0.26264 | 0.26264 | 0.0 | 0.38 Other | | 0.02867 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263996 Ave neighs/atom = 157.99950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.372887606596, Press = 0.51176606649634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58250.406 -58250.406 -58593.021 -58593.021 331.36444 331.36444 45824.543 45824.543 717.82205 717.82205 42000 -58259.444 -58259.444 -58600.988 -58600.988 330.32853 330.32853 45833.396 45833.396 -938.17754 -938.17754 Loop time of 67.7661 on 1 procs for 1000 steps with 8000 atoms Performance: 1.275 ns/day, 18.824 hours/ns, 14.757 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.418 | 67.418 | 67.418 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059943 | 0.059943 | 0.059943 | 0.0 | 0.09 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.25973 | 0.25973 | 0.25973 | 0.0 | 0.38 Other | | 0.02811 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263992 Ave neighs/atom = 157.99900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.334727035748, Press = -1.19359279630995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58259.444 -58259.444 -58600.988 -58600.988 330.32853 330.32853 45833.396 45833.396 -938.17754 -938.17754 43000 -58249.929 -58249.929 -58587.149 -58587.149 326.14756 326.14756 45815.22 45815.22 1946.1159 1946.1159 Loop time of 68.4895 on 1 procs for 1000 steps with 8000 atoms Performance: 1.262 ns/day, 19.025 hours/ns, 14.601 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.141 | 68.141 | 68.141 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059748 | 0.059748 | 0.059748 | 0.0 | 0.09 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.26075 | 0.26075 | 0.26075 | 0.0 | 0.38 Other | | 0.02835 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263996 Ave neighs/atom = 157.99950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.327374014468, Press = -0.317906037425598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58249.929 -58249.929 -58587.149 -58587.149 326.14756 326.14756 45815.22 45815.22 1946.1159 1946.1159 44000 -58255.781 -58255.781 -58593.812 -58593.812 326.93082 326.93082 45859.343 45859.343 -2821.3804 -2821.3804 Loop time of 66.4049 on 1 procs for 1000 steps with 8000 atoms Performance: 1.301 ns/day, 18.446 hours/ns, 15.059 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.061 | 66.061 | 66.061 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058929 | 0.058929 | 0.058929 | 0.0 | 0.09 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.25693 | 0.25693 | 0.25693 | 0.0 | 0.39 Other | | 0.0277 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263990 Ave neighs/atom = 157.99875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.310713949162, Press = -0.550060702394609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58255.781 -58255.781 -58593.812 -58593.812 326.93082 326.93082 45859.343 45859.343 -2821.3804 -2821.3804 45000 -58251.715 -58251.715 -58595.119 -58595.119 332.12809 332.12809 45789.136 45789.136 3924.6947 3924.6947 Loop time of 66.8772 on 1 procs for 1000 steps with 8000 atoms Performance: 1.292 ns/day, 18.577 hours/ns, 14.953 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.532 | 66.532 | 66.532 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058982 | 0.058982 | 0.058982 | 0.0 | 0.09 Output | 3.82e-05 | 3.82e-05 | 3.82e-05 | 0.0 | 0.00 Modify | 0.25856 | 0.25856 | 0.25856 | 0.0 | 0.39 Other | | 0.0277 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263996 Ave neighs/atom = 157.99950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.291651636607, Press = -2.31007962391703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58251.715 -58251.715 -58595.119 -58595.119 332.12809 332.12809 45789.136 45789.136 3924.6947 3924.6947 46000 -58259.369 -58259.369 -58595.986 -58595.986 325.56352 325.56352 45838.192 45838.192 -1129.8437 -1129.8437 Loop time of 65.6502 on 1 procs for 1000 steps with 8000 atoms Performance: 1.316 ns/day, 18.236 hours/ns, 15.232 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.308 | 65.308 | 65.308 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058738 | 0.058738 | 0.058738 | 0.0 | 0.09 Output | 3.82e-05 | 3.82e-05 | 3.82e-05 | 0.0 | 0.00 Modify | 0.25629 | 0.25629 | 0.25629 | 0.0 | 0.39 Other | | 0.02723 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263996 Ave neighs/atom = 157.99950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.253661080314, Press = 1.13136075444751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58259.369 -58259.369 -58595.986 -58595.986 325.56352 325.56352 45838.192 45838.192 -1129.8437 -1129.8437 47000 -58256.675 -58256.675 -58597.719 -58597.719 329.84503 329.84503 45827.342 45827.342 -64.526197 -64.526197 Loop time of 65.9155 on 1 procs for 1000 steps with 8000 atoms Performance: 1.311 ns/day, 18.310 hours/ns, 15.171 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.573 | 65.573 | 65.573 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058531 | 0.058531 | 0.058531 | 0.0 | 0.09 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.25644 | 0.25644 | 0.25644 | 0.0 | 0.39 Other | | 0.02742 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263988 Ave neighs/atom = 157.99850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.256567650772, Press = -2.07488651696938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58256.675 -58256.675 -58597.719 -58597.719 329.84503 329.84503 45827.342 45827.342 -64.526197 -64.526197 48000 -58247.062 -58247.062 -58593.804 -58593.804 335.35651 335.35651 45818.676 45818.676 1261.4279 1261.4279 Loop time of 66.0916 on 1 procs for 1000 steps with 8000 atoms Performance: 1.307 ns/day, 18.359 hours/ns, 15.131 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.748 | 65.748 | 65.748 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058458 | 0.058458 | 0.058458 | 0.0 | 0.09 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.25734 | 0.25734 | 0.25734 | 0.0 | 0.39 Other | | 0.02747 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263990 Ave neighs/atom = 157.99875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.286206386656, Press = 0.375553044772094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58247.062 -58247.062 -58593.804 -58593.804 335.35651 335.35651 45818.676 45818.676 1261.4279 1261.4279 49000 -58252.118 -58252.118 -58597.224 -58597.224 333.77427 333.77427 45849.73 45849.73 -2149.2485 -2149.2485 Loop time of 65.5283 on 1 procs for 1000 steps with 8000 atoms Performance: 1.319 ns/day, 18.202 hours/ns, 15.261 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.185 | 65.185 | 65.185 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058545 | 0.058545 | 0.058545 | 0.0 | 0.09 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.25703 | 0.25703 | 0.25703 | 0.0 | 0.39 Other | | 0.02746 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263992 Ave neighs/atom = 157.99900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.302404489757, Press = -1.86042202514738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58252.118 -58252.118 -58597.224 -58597.224 333.77427 333.77427 45849.73 45849.73 -2149.2485 -2149.2485 50000 -58257.29 -58257.29 -58599.865 -58599.865 331.32521 331.32521 45750.235 45750.235 7132.9013 7132.9013 Loop time of 65.4785 on 1 procs for 1000 steps with 8000 atoms Performance: 1.320 ns/day, 18.188 hours/ns, 15.272 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.136 | 65.136 | 65.136 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059011 | 0.059011 | 0.059011 | 0.0 | 0.09 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.25597 | 0.25597 | 0.25597 | 0.0 | 0.39 Other | | 0.02731 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263994 Ave neighs/atom = 157.99925 Neighbor list builds = 0 Dangerous builds = 0 if "${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 45827.7179218267 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0