# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.5564776659011836*${_u_distance} variable latticeconst_converted equal 3.5564776659011836*1 lattice diamond ${latticeconst_converted} lattice diamond 3.55647766590118 Lattice spacing in x,y,z = 3.5564777 3.5564777 3.5564777 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.564777 35.564777 35.564777) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 12.0107*${_u_mass} variable mass_converted equal 12.0107*1 kim_interactions C #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_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 44984.2265010191 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 44984.2265010191/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 44984.2265010191/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 44984.2265010191/(1*1*${_u_distance}) variable V0_metal equal 44984.2265010191/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 44984.2265010191*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 44984.2265010191 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 44984.227 44984.227 8178.9467 8178.9467 1000 -58239.805 -58239.805 -58599.814 -58599.814 348.18693 348.18693 45393.341 45393.341 -2766.2807 -2766.2807 Loop time of 255.914 on 1 procs for 1000 steps with 8000 atoms Performance: 0.338 ns/day, 71.087 hours/ns, 3.908 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 255.33 | 255.33 | 255.33 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11375 | 0.11375 | 0.11375 | 0.0 | 0.04 Output | 6.19e-05 | 6.19e-05 | 6.19e-05 | 0.0 | 0.00 Modify | 0.43083 | 0.43083 | 0.43083 | 0.0 | 0.17 Other | | 0.03608 | | | 0.01 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58239.805 -58239.805 -58599.814 -58599.814 348.18693 348.18693 45393.341 45393.341 -2766.2807 -2766.2807 2000 -58276.247 -58276.247 -58620.886 -58620.886 333.32199 333.32199 45346.244 45346.244 -118.04773 -118.04773 Loop time of 251.985 on 1 procs for 1000 steps with 8000 atoms Performance: 0.343 ns/day, 69.996 hours/ns, 3.968 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 251.38 | 251.38 | 251.38 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11511 | 0.11511 | 0.11511 | 0.0 | 0.05 Output | 5.98e-05 | 5.98e-05 | 5.98e-05 | 0.0 | 0.00 Modify | 0.447 | 0.447 | 0.447 | 0.0 | 0.18 Other | | 0.04178 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26363e+06 ave 1.26363e+06 max 1.26363e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263630 Ave neighs/atom = 157.95375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58276.247 -58276.247 -58620.886 -58620.886 333.32199 333.32199 45346.244 45346.244 -118.04773 -118.04773 3000 -58259.684 -58259.684 -58613.246 -58613.246 341.95205 341.95205 45351.313 45351.313 502.87394 502.87394 Loop time of 249.775 on 1 procs for 1000 steps with 8000 atoms Performance: 0.346 ns/day, 69.382 hours/ns, 4.004 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 249.23 | 249.23 | 249.23 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0736 | 0.0736 | 0.0736 | 0.0 | 0.03 Output | 5.77e-05 | 5.77e-05 | 5.77e-05 | 0.0 | 0.00 Modify | 0.41607 | 0.41607 | 0.41607 | 0.0 | 0.17 Other | | 0.05669 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26368e+06 ave 1.26368e+06 max 1.26368e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263684 Ave neighs/atom = 157.96050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58259.684 -58259.684 -58613.246 -58613.246 341.95205 341.95205 45351.313 45351.313 502.87394 502.87394 4000 -58265.1 -58265.1 -58608.359 -58608.359 331.98807 331.98807 45355.087 45355.087 -320.10075 -320.10075 Loop time of 248.408 on 1 procs for 1000 steps with 8000 atoms Performance: 0.348 ns/day, 69.002 hours/ns, 4.026 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 247.92 | 247.92 | 247.92 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073766 | 0.073766 | 0.073766 | 0.0 | 0.03 Output | 6.29e-05 | 6.29e-05 | 6.29e-05 | 0.0 | 0.00 Modify | 0.37783 | 0.37783 | 0.37783 | 0.0 | 0.15 Other | | 0.03757 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26370e+06 ave 1.2637e+06 max 1.2637e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263702 Ave neighs/atom = 157.96275 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58265.1 -58265.1 -58608.359 -58608.359 331.98807 331.98807 45355.087 45355.087 -320.10075 -320.10075 5000 -58268.285 -58268.285 -58608.288 -58608.288 328.83829 328.83829 45342.78 45342.78 851.10912 851.10912 Loop time of 253.167 on 1 procs for 1000 steps with 8000 atoms Performance: 0.341 ns/day, 70.324 hours/ns, 3.950 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 252.62 | 252.62 | 252.62 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094219 | 0.094219 | 0.094219 | 0.0 | 0.04 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.41665 | 0.41665 | 0.41665 | 0.0 | 0.16 Other | | 0.0362 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26368e+06 ave 1.26368e+06 max 1.26368e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263676 Ave neighs/atom = 157.95950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.767181649284, Press = -362.019375997167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58268.285 -58268.285 -58608.288 -58608.288 328.83829 328.83829 45342.78 45342.78 851.10912 851.10912 6000 -58259.198 -58259.198 -58604.356 -58604.356 333.82433 333.82433 45350.334 45350.334 476.07414 476.07414 Loop time of 251.238 on 1 procs for 1000 steps with 8000 atoms Performance: 0.344 ns/day, 69.788 hours/ns, 3.980 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.71 | 250.71 | 250.71 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07308 | 0.07308 | 0.07308 | 0.0 | 0.03 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.42099 | 0.42099 | 0.42099 | 0.0 | 0.17 Other | | 0.0365 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26370e+06 ave 1.2637e+06 max 1.2637e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263696 Ave neighs/atom = 157.96200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.678006929568, Press = 59.1124347503615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58259.198 -58259.198 -58604.356 -58604.356 333.82433 333.82433 45350.334 45350.334 476.07414 476.07414 7000 -58270.917 -58270.917 -58613.46 -58613.46 331.29444 331.29444 45381.963 45381.963 -3211.9083 -3211.9083 Loop time of 252.85 on 1 procs for 1000 steps with 8000 atoms Performance: 0.342 ns/day, 70.236 hours/ns, 3.955 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 252.31 | 252.31 | 252.31 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11333 | 0.11333 | 0.11333 | 0.0 | 0.04 Output | 4.7e-05 | 4.7e-05 | 4.7e-05 | 0.0 | 0.00 Modify | 0.38957 | 0.38957 | 0.38957 | 0.0 | 0.15 Other | | 0.03626 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26361e+06 ave 1.26361e+06 max 1.26361e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263610 Ave neighs/atom = 157.95125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.997627836382, Press = -40.1031084351444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58270.917 -58270.917 -58613.46 -58613.46 331.29444 331.29444 45381.963 45381.963 -3211.9083 -3211.9083 8000 -58259.374 -58259.374 -58611.517 -58611.517 340.57991 340.57991 45317.986 45317.986 3754.6986 3754.6986 Loop time of 245.742 on 1 procs for 1000 steps with 8000 atoms Performance: 0.352 ns/day, 68.262 hours/ns, 4.069 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 245.21 | 245.21 | 245.21 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073216 | 0.073216 | 0.073216 | 0.0 | 0.03 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.40194 | 0.40194 | 0.40194 | 0.0 | 0.16 Other | | 0.05662 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26369e+06 ave 1.26369e+06 max 1.26369e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263688 Ave neighs/atom = 157.96100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.082758150378, Press = -14.7602677857915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58259.374 -58259.374 -58611.517 -58611.517 340.57991 340.57991 45317.986 45317.986 3754.6986 3754.6986 9000 -58268.163 -58268.163 -58613.66 -58613.66 334.15123 334.15123 45349.896 45349.896 39.192384 39.192384 Loop time of 252.552 on 1 procs for 1000 steps with 8000 atoms Performance: 0.342 ns/day, 70.153 hours/ns, 3.960 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 252.02 | 252.02 | 252.02 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073263 | 0.073263 | 0.073263 | 0.0 | 0.03 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.42712 | 0.42712 | 0.42712 | 0.0 | 0.17 Other | | 0.03621 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26376e+06 ave 1.26376e+06 max 1.26376e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263764 Ave neighs/atom = 157.97050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.021012768415, Press = 3.91748433290566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58268.163 -58268.163 -58613.66 -58613.66 334.15123 334.15123 45349.896 45349.896 39.192384 39.192384 10000 -58265.451 -58265.451 -58607.653 -58607.653 330.96478 330.96478 45355.969 45355.969 -63.677922 -63.677922 Loop time of 241.796 on 1 procs for 1000 steps with 8000 atoms Performance: 0.357 ns/day, 67.165 hours/ns, 4.136 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.32 | 241.32 | 241.32 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094014 | 0.094014 | 0.094014 | 0.0 | 0.04 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.34139 | 0.34139 | 0.34139 | 0.0 | 0.14 Other | | 0.03786 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26365e+06 ave 1.26365e+06 max 1.26365e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263654 Ave neighs/atom = 157.95675 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.129799194619, Press = -10.7830055796355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58265.451 -58265.451 -58607.653 -58607.653 330.96478 330.96478 45355.969 45355.969 -63.677922 -63.677922 11000 -58256.913 -58256.913 -58601.917 -58601.917 333.67485 333.67485 45347.131 45347.131 1203.8102 1203.8102 Loop time of 242.942 on 1 procs for 1000 steps with 8000 atoms Performance: 0.356 ns/day, 67.484 hours/ns, 4.116 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242.51 | 242.51 | 242.51 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073729 | 0.073729 | 0.073729 | 0.0 | 0.03 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.32318 | 0.32318 | 0.32318 | 0.0 | 0.13 Other | | 0.03635 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26370e+06 ave 1.2637e+06 max 1.2637e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263696 Ave neighs/atom = 157.96200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.186631788902, Press = -1.71379728184454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58256.913 -58256.913 -58601.917 -58601.917 333.67485 333.67485 45347.131 45347.131 1203.8102 1203.8102 12000 -58266.378 -58266.378 -58611.285 -58611.285 333.58152 333.58152 45355.869 45355.869 -590.50879 -590.50879 Loop time of 298.998 on 1 procs for 1000 steps with 8000 atoms Performance: 0.289 ns/day, 83.055 hours/ns, 3.345 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 298.45 | 298.45 | 298.45 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074384 | 0.074384 | 0.074384 | 0.0 | 0.02 Output | 4.7e-05 | 4.7e-05 | 4.7e-05 | 0.0 | 0.00 Modify | 0.43227 | 0.43227 | 0.43227 | 0.0 | 0.14 Other | | 0.03667 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26369e+06 ave 1.26369e+06 max 1.26369e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263694 Ave neighs/atom = 157.96175 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.349362825645, Press = -0.377846858892573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58266.378 -58266.378 -58611.285 -58611.285 333.58152 333.58152 45355.869 45355.869 -590.50879 -590.50879 13000 -58259.585 -58259.585 -58606.816 -58606.816 335.82869 335.82869 45356.97 45356.97 -186.58766 -186.58766 Loop time of 324.761 on 1 procs for 1000 steps with 8000 atoms Performance: 0.266 ns/day, 90.211 hours/ns, 3.079 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 324.1 | 324.1 | 324.1 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09613 | 0.09613 | 0.09613 | 0.0 | 0.03 Output | 3.83e-05 | 3.83e-05 | 3.83e-05 | 0.0 | 0.00 Modify | 0.48894 | 0.48894 | 0.48894 | 0.0 | 0.15 Other | | 0.07706 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26370e+06 ave 1.2637e+06 max 1.2637e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263698 Ave neighs/atom = 157.96225 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.509443486574, Press = -3.78327298418024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58259.585 -58259.585 -58606.816 -58606.816 335.82869 335.82869 45356.97 45356.97 -186.58766 -186.58766 14000 -58260.18 -58260.18 -58605.889 -58605.889 334.35688 334.35688 45354.79 45354.79 -102.36849 -102.36849 Loop time of 332.285 on 1 procs for 1000 steps with 8000 atoms Performance: 0.260 ns/day, 92.301 hours/ns, 3.009 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 331.6 | 331.6 | 331.6 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11676 | 0.11676 | 0.11676 | 0.0 | 0.04 Output | 4.78e-05 | 4.78e-05 | 4.78e-05 | 0.0 | 0.00 Modify | 0.52798 | 0.52798 | 0.52798 | 0.0 | 0.16 Other | | 0.038 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26371e+06 ave 1.26371e+06 max 1.26371e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263706 Ave neighs/atom = 157.96325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.478086346925, Press = -0.0927943010203225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58260.18 -58260.18 -58605.889 -58605.889 334.35688 334.35688 45354.79 45354.79 -102.36849 -102.36849 15000 -58270.488 -58270.488 -58611.874 -58611.874 330.17562 330.17562 45378.308 45378.308 -2699.9866 -2699.9866 Loop time of 321.593 on 1 procs for 1000 steps with 8000 atoms Performance: 0.269 ns/day, 89.331 hours/ns, 3.110 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 320.89 | 320.89 | 320.89 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095252 | 0.095252 | 0.095252 | 0.0 | 0.03 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.51209 | 0.51209 | 0.51209 | 0.0 | 0.16 Other | | 0.09679 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26365e+06 ave 1.26365e+06 max 1.26365e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263646 Ave neighs/atom = 157.95575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.304055527429, Press = -4.11424654054698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58270.488 -58270.488 -58611.874 -58611.874 330.17562 330.17562 45378.308 45378.308 -2699.9866 -2699.9866 16000 -58266.015 -58266.015 -58610.101 -58610.101 332.78683 332.78683 45322.357 45322.357 2623.1552 2623.1552 Loop time of 276.463 on 1 procs for 1000 steps with 8000 atoms Performance: 0.313 ns/day, 76.795 hours/ns, 3.617 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 275.9 | 275.9 | 275.9 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094499 | 0.094499 | 0.094499 | 0.0 | 0.03 Output | 3.82e-05 | 3.82e-05 | 3.82e-05 | 0.0 | 0.00 Modify | 0.43657 | 0.43657 | 0.43657 | 0.0 | 0.16 Other | | 0.03629 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26361e+06 ave 1.26361e+06 max 1.26361e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263608 Ave neighs/atom = 157.95100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.257723697579, Press = -7.09545614861428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58266.015 -58266.015 -58610.101 -58610.101 332.78683 332.78683 45322.357 45322.357 2623.1552 2623.1552 17000 -58262.346 -58262.346 -58607.351 -58607.351 333.67631 333.67631 45349.96 45349.96 -8.8900412 -8.8900412 Loop time of 260.219 on 1 procs for 1000 steps with 8000 atoms Performance: 0.332 ns/day, 72.283 hours/ns, 3.843 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 259.66 | 259.66 | 259.66 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073634 | 0.073634 | 0.073634 | 0.0 | 0.03 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Modify | 0.42151 | 0.42151 | 0.42151 | 0.0 | 0.16 Other | | 0.06084 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26367e+06 ave 1.26367e+06 max 1.26367e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263674 Ave neighs/atom = 157.95925 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.107181823602, Press = 6.53747495198967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58262.346 -58262.346 -58607.351 -58607.351 333.67631 333.67631 45349.96 45349.96 -8.8900412 -8.8900412 18000 -58267.226 -58267.226 -58606.947 -58606.947 328.56512 328.56512 45376.009 45376.009 -2452.3711 -2452.3711 Loop time of 252.516 on 1 procs for 1000 steps with 8000 atoms Performance: 0.342 ns/day, 70.143 hours/ns, 3.960 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 251.96 | 251.96 | 251.96 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074274 | 0.074274 | 0.074274 | 0.0 | 0.03 Output | 4.79e-05 | 4.79e-05 | 4.79e-05 | 0.0 | 0.00 Modify | 0.44298 | 0.44298 | 0.44298 | 0.0 | 0.18 Other | | 0.03672 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26368e+06 ave 1.26368e+06 max 1.26368e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263680 Ave neighs/atom = 157.96000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.12634370027, Press = -3.18659123344571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58267.226 -58267.226 -58606.947 -58606.947 328.56512 328.56512 45376.009 45376.009 -2452.3711 -2452.3711 19000 -58256.916 -58256.916 -58606.144 -58606.144 337.76094 337.76094 45345.737 45345.737 1233.4207 1233.4207 Loop time of 246.748 on 1 procs for 1000 steps with 8000 atoms Performance: 0.350 ns/day, 68.541 hours/ns, 4.053 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 246.28 | 246.28 | 246.28 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073911 | 0.073911 | 0.073911 | 0.0 | 0.03 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.33981 | 0.33981 | 0.33981 | 0.0 | 0.14 Other | | 0.05007 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26368e+06 ave 1.26368e+06 max 1.26368e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263676 Ave neighs/atom = 157.95950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.232273797805, Press = -2.18378124970817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58256.916 -58256.916 -58606.144 -58606.144 337.76094 337.76094 45345.737 45345.737 1233.4207 1233.4207 20000 -58268.127 -58268.127 -58607.142 -58607.142 327.88325 327.88325 45346.67 45346.67 289.4195 289.4195 Loop time of 235.958 on 1 procs for 1000 steps with 8000 atoms Performance: 0.366 ns/day, 65.544 hours/ns, 4.238 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.38 | 235.38 | 235.38 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10508 | 0.10508 | 0.10508 | 0.0 | 0.04 Output | 4.21e-05 | 4.21e-05 | 4.21e-05 | 0.0 | 0.00 Modify | 0.39389 | 0.39389 | 0.39389 | 0.0 | 0.17 Other | | 0.07642 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26370e+06 ave 1.2637e+06 max 1.2637e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263704 Ave neighs/atom = 157.96300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.28052488997, Press = -0.964648089656955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58268.127 -58268.127 -58607.142 -58607.142 327.88325 327.88325 45346.67 45346.67 289.4195 289.4195 21000 -58272.023 -58272.023 -58611.613 -58611.613 328.43947 328.43947 45342.71 45342.71 337.60923 337.60923 Loop time of 230.23 on 1 procs for 1000 steps with 8000 atoms Performance: 0.375 ns/day, 63.953 hours/ns, 4.343 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 229.76 | 229.76 | 229.76 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092441 | 0.092441 | 0.092441 | 0.0 | 0.04 Output | 7.23e-05 | 7.23e-05 | 7.23e-05 | 0.0 | 0.00 Modify | 0.33998 | 0.33998 | 0.33998 | 0.0 | 0.15 Other | | 0.03622 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26363e+06 ave 1.26363e+06 max 1.26363e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263632 Ave neighs/atom = 157.95400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.301823416416, Press = -0.20482254369093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58272.023 -58272.023 -58611.613 -58611.613 328.43947 328.43947 45342.71 45342.71 337.60923 337.60923 22000 -58262.752 -58262.752 -58610.896 -58610.896 336.71265 336.71265 45361.842 45361.842 -1089.1289 -1089.1289 Loop time of 212.778 on 1 procs for 1000 steps with 8000 atoms Performance: 0.406 ns/day, 59.105 hours/ns, 4.700 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 212.35 | 212.35 | 212.35 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074313 | 0.074313 | 0.074313 | 0.0 | 0.03 Output | 4.49e-05 | 4.49e-05 | 4.49e-05 | 0.0 | 0.00 Modify | 0.31946 | 0.31946 | 0.31946 | 0.0 | 0.15 Other | | 0.03632 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26370e+06 ave 1.2637e+06 max 1.2637e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263698 Ave neighs/atom = 157.96225 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.225673825448, Press = -1.34348093377772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58262.752 -58262.752 -58610.896 -58610.896 336.71265 336.71265 45361.842 45361.842 -1089.1289 -1089.1289 23000 -58270.09 -58270.09 -58610.174 -58610.174 328.91659 328.91659 45339.275 45339.275 806.53481 806.53481 Loop time of 194.539 on 1 procs for 1000 steps with 8000 atoms Performance: 0.444 ns/day, 54.039 hours/ns, 5.140 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.11 | 194.11 | 194.11 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072537 | 0.072537 | 0.072537 | 0.0 | 0.04 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.32026 | 0.32026 | 0.32026 | 0.0 | 0.16 Other | | 0.03623 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26369e+06 ave 1.26369e+06 max 1.26369e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263692 Ave neighs/atom = 157.96150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.137637267373, Press = -3.10645240803889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58270.09 -58270.09 -58610.174 -58610.174 328.91659 328.91659 45339.275 45339.275 806.53481 806.53481 24000 -58269.893 -58269.893 -58612.702 -58612.702 331.55267 331.55267 45340.9 45340.9 676.93535 676.93535 Loop time of 194.565 on 1 procs for 1000 steps with 8000 atoms Performance: 0.444 ns/day, 54.046 hours/ns, 5.140 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.14 | 194.14 | 194.14 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073282 | 0.073282 | 0.073282 | 0.0 | 0.04 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.31749 | 0.31749 | 0.31749 | 0.0 | 0.16 Other | | 0.03589 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26370e+06 ave 1.2637e+06 max 1.2637e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263698 Ave neighs/atom = 157.96225 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.119855447594, Press = 2.75422637085024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58269.893 -58269.893 -58612.702 -58612.702 331.55267 331.55267 45340.9 45340.9 676.93535 676.93535 25000 -58262.435 -58262.435 -58603.349 -58603.349 329.71975 329.71975 45387.019 45387.019 -3090.7571 -3090.7571 Loop time of 194.845 on 1 procs for 1000 steps with 8000 atoms Performance: 0.443 ns/day, 54.124 hours/ns, 5.132 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.42 | 194.42 | 194.42 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071967 | 0.071967 | 0.071967 | 0.0 | 0.04 Output | 5.01e-05 | 5.01e-05 | 5.01e-05 | 0.0 | 0.00 Modify | 0.31878 | 0.31878 | 0.31878 | 0.0 | 0.16 Other | | 0.03582 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26368e+06 ave 1.26368e+06 max 1.26368e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263678 Ave neighs/atom = 157.95975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.150580662334, Press = -3.24757870885292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58262.435 -58262.435 -58603.349 -58603.349 329.71975 329.71975 45387.019 45387.019 -3090.7571 -3090.7571 26000 -58261.5 -58261.5 -58605.522 -58605.522 332.72513 332.72513 45316.026 45316.026 3819.1876 3819.1876 Loop time of 194.697 on 1 procs for 1000 steps with 8000 atoms Performance: 0.444 ns/day, 54.082 hours/ns, 5.136 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.27 | 194.27 | 194.27 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072114 | 0.072114 | 0.072114 | 0.0 | 0.04 Output | 4.57e-05 | 4.57e-05 | 4.57e-05 | 0.0 | 0.00 Modify | 0.3229 | 0.3229 | 0.3229 | 0.0 | 0.17 Other | | 0.0359 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26364e+06 ave 1.26364e+06 max 1.26364e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263640 Ave neighs/atom = 157.95500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.186923569217, Press = -2.21974866573039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58261.5 -58261.5 -58605.522 -58605.522 332.72513 332.72513 45316.026 45316.026 3819.1876 3819.1876 27000 -58268.535 -58268.535 -58614.105 -58614.105 334.22209 334.22209 45355.089 45355.089 -539.54429 -539.54429 Loop time of 194.695 on 1 procs for 1000 steps with 8000 atoms Performance: 0.444 ns/day, 54.082 hours/ns, 5.136 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.27 | 194.27 | 194.27 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072753 | 0.072753 | 0.072753 | 0.0 | 0.04 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.31983 | 0.31983 | 0.31983 | 0.0 | 0.16 Other | | 0.03597 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26370e+06 ave 1.2637e+06 max 1.2637e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263698 Ave neighs/atom = 157.96225 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.251549720197, Press = 0.936489654685862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58268.535 -58268.535 -58614.105 -58614.105 334.22209 334.22209 45355.089 45355.089 -539.54429 -539.54429 28000 -58269.535 -58269.535 -58614.566 -58614.566 333.70135 333.70135 45351.6 45351.6 33.25538 33.25538 Loop time of 194.963 on 1 procs for 1000 steps with 8000 atoms Performance: 0.443 ns/day, 54.156 hours/ns, 5.129 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.53 | 194.53 | 194.53 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072241 | 0.072241 | 0.072241 | 0.0 | 0.04 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.32534 | 0.32534 | 0.32534 | 0.0 | 0.17 Other | | 0.0361 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26373e+06 ave 1.26373e+06 max 1.26373e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263728 Ave neighs/atom = 157.96600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.261455444117, Press = -1.65503857374998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58269.535 -58269.535 -58614.566 -58614.566 333.70135 333.70135 45351.6 45351.6 33.25538 33.25538 29000 -58263.587 -58263.587 -58606.855 -58606.855 331.99636 331.99636 45340.745 45340.745 1068.4131 1068.4131 Loop time of 194.974 on 1 procs for 1000 steps with 8000 atoms Performance: 0.443 ns/day, 54.159 hours/ns, 5.129 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.54 | 194.54 | 194.54 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072785 | 0.072785 | 0.072785 | 0.0 | 0.04 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.32152 | 0.32152 | 0.32152 | 0.0 | 0.16 Other | | 0.03635 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26367e+06 ave 1.26367e+06 max 1.26367e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263672 Ave neighs/atom = 157.95900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.188694642844, Press = -0.587454203615225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58263.587 -58263.587 -58606.855 -58606.855 331.99636 331.99636 45340.745 45340.745 1068.4131 1068.4131 30000 -58274.244 -58274.244 -58611.48 -58611.48 326.16225 326.16225 45359.707 45359.707 -968.60952 -968.60952 Loop time of 188.96 on 1 procs for 1000 steps with 8000 atoms Performance: 0.457 ns/day, 52.489 hours/ns, 5.292 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.54 | 188.54 | 188.54 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070532 | 0.070532 | 0.070532 | 0.0 | 0.04 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.31103 | 0.31103 | 0.31103 | 0.0 | 0.16 Other | | 0.03516 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26374e+06 ave 1.26374e+06 max 1.26374e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263738 Ave neighs/atom = 157.96725 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.158473137887, Press = 0.368505583414611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58274.244 -58274.244 -58611.48 -58611.48 326.16225 326.16225 45359.707 45359.707 -968.60952 -968.60952 31000 -58262.7 -58262.7 -58605.846 -58605.846 331.87858 331.87858 45365.467 45365.467 -1010.9233 -1010.9233 Loop time of 188.348 on 1 procs for 1000 steps with 8000 atoms Performance: 0.459 ns/day, 52.319 hours/ns, 5.309 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.93 | 187.93 | 187.93 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070118 | 0.070118 | 0.070118 | 0.0 | 0.04 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.31077 | 0.31077 | 0.31077 | 0.0 | 0.16 Other | | 0.03566 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26366e+06 ave 1.26366e+06 max 1.26366e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263662 Ave neighs/atom = 157.95775 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.12519354196, Press = -4.8767115662502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58262.7 -58262.7 -58605.846 -58605.846 331.87858 331.87858 45365.467 45365.467 -1010.9233 -1010.9233 32000 -58256.126 -58256.126 -58607.201 -58607.201 339.54734 339.54734 45322.736 45322.736 2956.9001 2956.9001 Loop time of 188.032 on 1 procs for 1000 steps with 8000 atoms Performance: 0.459 ns/day, 52.231 hours/ns, 5.318 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.62 | 187.62 | 187.62 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07067 | 0.07067 | 0.07067 | 0.0 | 0.04 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.31073 | 0.31073 | 0.31073 | 0.0 | 0.17 Other | | 0.03497 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26370e+06 ave 1.2637e+06 max 1.2637e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263700 Ave neighs/atom = 157.96250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.139687362922, Press = 0.926968354499655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58256.126 -58256.126 -58607.201 -58607.201 339.54734 339.54734 45322.736 45322.736 2956.9001 2956.9001 33000 -58265.917 -58265.917 -58610.267 -58610.267 333.04235 333.04235 45374.245 45374.245 -2212.1495 -2212.1495 Loop time of 187.887 on 1 procs for 1000 steps with 8000 atoms Performance: 0.460 ns/day, 52.191 hours/ns, 5.322 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.47 | 187.47 | 187.47 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070338 | 0.070338 | 0.070338 | 0.0 | 0.04 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.31489 | 0.31489 | 0.31489 | 0.0 | 0.17 Other | | 0.03507 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26372e+06 ave 1.26372e+06 max 1.26372e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263718 Ave neighs/atom = 157.96475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.174622675257, Press = 1.10220782024183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58265.917 -58265.917 -58610.267 -58610.267 333.04235 333.04235 45374.245 45374.245 -2212.1495 -2212.1495 34000 -58261.022 -58261.022 -58606.558 -58606.558 334.18907 334.18907 45355.118 45355.118 -267.55172 -267.55172 Loop time of 187.883 on 1 procs for 1000 steps with 8000 atoms Performance: 0.460 ns/day, 52.190 hours/ns, 5.322 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.46 | 187.46 | 187.46 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071317 | 0.071317 | 0.071317 | 0.0 | 0.04 Output | 5.06e-05 | 5.06e-05 | 5.06e-05 | 0.0 | 0.00 Modify | 0.31329 | 0.31329 | 0.31329 | 0.0 | 0.17 Other | | 0.03635 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26367e+06 ave 1.26367e+06 max 1.26367e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263668 Ave neighs/atom = 157.95850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.229011150047, Press = -2.37189337249891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58261.022 -58261.022 -58606.558 -58606.558 334.18907 334.18907 45355.118 45355.118 -267.55172 -267.55172 35000 -58259.797 -58259.797 -58605.316 -58605.316 334.17328 334.17328 45350.61 45350.61 666.73082 666.73082 Loop time of 188.151 on 1 procs for 1000 steps with 8000 atoms Performance: 0.459 ns/day, 52.264 hours/ns, 5.315 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.73 | 187.73 | 187.73 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070684 | 0.070684 | 0.070684 | 0.0 | 0.04 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.31246 | 0.31246 | 0.31246 | 0.0 | 0.17 Other | | 0.03516 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26369e+06 ave 1.26369e+06 max 1.26369e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263686 Ave neighs/atom = 157.96075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.2311153675, Press = -0.331613482588677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58259.797 -58259.797 -58605.316 -58605.316 334.17328 334.17328 45350.61 45350.61 666.73082 666.73082 36000 -58268.397 -58268.397 -58610.729 -58610.729 331.09087 331.09087 45350.791 45350.791 -244.131 -244.131 Loop time of 188.716 on 1 procs for 1000 steps with 8000 atoms Performance: 0.458 ns/day, 52.421 hours/ns, 5.299 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.3 | 188.3 | 188.3 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070906 | 0.070906 | 0.070906 | 0.0 | 0.04 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.31514 | 0.31514 | 0.31514 | 0.0 | 0.17 Other | | 0.03525 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26368e+06 ave 1.26368e+06 max 1.26368e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263682 Ave neighs/atom = 157.96025 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.199295633218, Press = -0.918328031240249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58268.397 -58268.397 -58610.729 -58610.729 331.09087 331.09087 45350.791 45350.791 -244.131 -244.131 37000 -58264.692 -58264.692 -58611.265 -58611.265 335.19259 335.19259 45355.704 45355.704 -725.88519 -725.88519 Loop time of 188.566 on 1 procs for 1000 steps with 8000 atoms Performance: 0.458 ns/day, 52.379 hours/ns, 5.303 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.15 | 188.15 | 188.15 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070683 | 0.070683 | 0.070683 | 0.0 | 0.04 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.31197 | 0.31197 | 0.31197 | 0.0 | 0.17 Other | | 0.03521 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26369e+06 ave 1.26369e+06 max 1.26369e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263690 Ave neighs/atom = 157.96125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.172621015539, Press = -0.892031076829232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58264.692 -58264.692 -58611.265 -58611.265 335.19259 335.19259 45355.704 45355.704 -725.88519 -725.88519 38000 -58264.243 -58264.243 -58608.672 -58608.672 333.11868 333.11868 45354.702 45354.702 -180.58199 -180.58199 Loop time of 188.856 on 1 procs for 1000 steps with 8000 atoms Performance: 0.457 ns/day, 52.460 hours/ns, 5.295 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.44 | 188.44 | 188.44 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071232 | 0.071232 | 0.071232 | 0.0 | 0.04 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.31324 | 0.31324 | 0.31324 | 0.0 | 0.17 Other | | 0.03521 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26370e+06 ave 1.2637e+06 max 1.2637e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263696 Ave neighs/atom = 157.96200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.121482355466, Press = -0.87743629625405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58264.243 -58264.243 -58608.672 -58608.672 333.11868 333.11868 45354.702 45354.702 -180.58199 -180.58199 39000 -58269.426 -58269.426 -58610.871 -58610.871 330.23357 330.23357 45326.939 45326.939 2304.7369 2304.7369 Loop time of 187.991 on 1 procs for 1000 steps with 8000 atoms Performance: 0.460 ns/day, 52.220 hours/ns, 5.319 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.57 | 187.57 | 187.57 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070702 | 0.070702 | 0.070702 | 0.0 | 0.04 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.3108 | 0.3108 | 0.3108 | 0.0 | 0.17 Other | | 0.03544 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26367e+06 ave 1.26367e+06 max 1.26367e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263666 Ave neighs/atom = 157.95825 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.115501132241, Press = -1.04571747026738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58269.426 -58269.426 -58610.871 -58610.871 330.23357 330.23357 45326.939 45326.939 2304.7369 2304.7369 40000 -58258.161 -58258.161 -58606.58 -58606.58 336.97804 336.97804 45355.833 45355.833 -86.357632 -86.357632 Loop time of 187.087 on 1 procs for 1000 steps with 8000 atoms Performance: 0.462 ns/day, 51.969 hours/ns, 5.345 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 186.67 | 186.67 | 186.67 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07044 | 0.07044 | 0.07044 | 0.0 | 0.04 Output | 5.43e-05 | 5.43e-05 | 5.43e-05 | 0.0 | 0.00 Modify | 0.3093 | 0.3093 | 0.3093 | 0.0 | 0.17 Other | | 0.03583 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26368e+06 ave 1.26368e+06 max 1.26368e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263684 Ave neighs/atom = 157.96050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.13572570976, Press = 1.02909310049396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58258.161 -58258.161 -58606.58 -58606.58 336.97804 336.97804 45355.833 45355.833 -86.357632 -86.357632 41000 -58266.665 -58266.665 -58609.537 -58609.537 331.61284 331.61284 45373.323 45373.323 -2041.0066 -2041.0066 Loop time of 188.496 on 1 procs for 1000 steps with 8000 atoms Performance: 0.458 ns/day, 52.360 hours/ns, 5.305 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.08 | 188.08 | 188.08 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07086 | 0.07086 | 0.07086 | 0.0 | 0.04 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.31414 | 0.31414 | 0.31414 | 0.0 | 0.17 Other | | 0.03537 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26369e+06 ave 1.26369e+06 max 1.26369e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263686 Ave neighs/atom = 157.96075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.151186361084, Press = -2.08515930538611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58266.665 -58266.665 -58609.537 -58609.537 331.61284 331.61284 45373.323 45373.323 -2041.0066 -2041.0066 42000 -58263.243 -58263.243 -58611.01 -58611.01 336.34776 336.34776 45311.377 45311.377 4022.1836 4022.1836 Loop time of 187.923 on 1 procs for 1000 steps with 8000 atoms Performance: 0.460 ns/day, 52.201 hours/ns, 5.321 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.5 | 187.5 | 187.5 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070661 | 0.070661 | 0.070661 | 0.0 | 0.04 Output | 4.91e-05 | 4.91e-05 | 4.91e-05 | 0.0 | 0.00 Modify | 0.31204 | 0.31204 | 0.31204 | 0.0 | 0.17 Other | | 0.03525 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26370e+06 ave 1.2637e+06 max 1.2637e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263702 Ave neighs/atom = 157.96275 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.198519423118, Press = -1.40873988719576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58263.243 -58263.243 -58611.01 -58611.01 336.34776 336.34776 45311.377 45311.377 4022.1836 4022.1836 43000 -58263.087 -58263.087 -58610.059 -58610.059 335.57865 335.57865 45361.001 45361.001 -865.92313 -865.92313 Loop time of 187.725 on 1 procs for 1000 steps with 8000 atoms Performance: 0.460 ns/day, 52.146 hours/ns, 5.327 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.31 | 187.31 | 187.31 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069605 | 0.069605 | 0.069605 | 0.0 | 0.04 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.31342 | 0.31342 | 0.31342 | 0.0 | 0.17 Other | | 0.03496 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26374e+06 ave 1.26374e+06 max 1.26374e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263742 Ave neighs/atom = 157.96775 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.198006786963, Press = 2.11938763687674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58263.087 -58263.087 -58610.059 -58610.059 335.57865 335.57865 45361.001 45361.001 -865.92313 -865.92313 44000 -58273.934 -58273.934 -58614.826 -58614.826 329.69749 329.69749 45356.474 45356.474 -1176.911 -1176.911 Loop time of 188.285 on 1 procs for 1000 steps with 8000 atoms Performance: 0.459 ns/day, 52.302 hours/ns, 5.311 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.87 | 187.87 | 187.87 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070747 | 0.070747 | 0.070747 | 0.0 | 0.04 Output | 8.54e-05 | 8.54e-05 | 8.54e-05 | 0.0 | 0.00 Modify | 0.31189 | 0.31189 | 0.31189 | 0.0 | 0.17 Other | | 0.03575 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26370e+06 ave 1.2637e+06 max 1.2637e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263704 Ave neighs/atom = 157.96300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.18072300782, Press = -1.67787024925217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58273.934 -58273.934 -58614.826 -58614.826 329.69749 329.69749 45356.474 45356.474 -1176.911 -1176.911 45000 -58263.81 -58263.81 -58609.021 -58609.021 333.87544 333.87544 45341.143 45341.143 1164.0859 1164.0859 Loop time of 187.882 on 1 procs for 1000 steps with 8000 atoms Performance: 0.460 ns/day, 52.190 hours/ns, 5.322 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.46 | 187.46 | 187.46 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071502 | 0.071502 | 0.071502 | 0.0 | 0.04 Output | 4.92e-05 | 4.92e-05 | 4.92e-05 | 0.0 | 0.00 Modify | 0.31225 | 0.31225 | 0.31225 | 0.0 | 0.17 Other | | 0.03521 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26368e+06 ave 1.26368e+06 max 1.26368e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263676 Ave neighs/atom = 157.95950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.159245806138, Press = -0.70317300069761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58263.81 -58263.81 -58609.021 -58609.021 333.87544 333.87544 45341.143 45341.143 1164.0859 1164.0859 46000 -58269.806 -58269.806 -58613.743 -58613.743 332.64253 332.64253 45357.993 45357.993 -873.9168 -873.9168 Loop time of 188.491 on 1 procs for 1000 steps with 8000 atoms Performance: 0.458 ns/day, 52.359 hours/ns, 5.305 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.07 | 188.07 | 188.07 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071063 | 0.071063 | 0.071063 | 0.0 | 0.04 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.31245 | 0.31245 | 0.31245 | 0.0 | 0.17 Other | | 0.03514 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26373e+06 ave 1.26373e+06 max 1.26373e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263726 Ave neighs/atom = 157.96575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.120183859024, Press = -0.724888348714038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58269.806 -58269.806 -58613.743 -58613.743 332.64253 332.64253 45357.993 45357.993 -873.9168 -873.9168 47000 -58269.269 -58269.269 -58611.199 -58611.199 330.70195 330.70195 45327.841 45327.841 2172.1178 2172.1178 Loop time of 187.722 on 1 procs for 1000 steps with 8000 atoms Performance: 0.460 ns/day, 52.145 hours/ns, 5.327 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.3 | 187.3 | 187.3 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070366 | 0.070366 | 0.070366 | 0.0 | 0.04 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.31345 | 0.31345 | 0.31345 | 0.0 | 0.17 Other | | 0.03504 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26371e+06 ave 1.26371e+06 max 1.26371e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263712 Ave neighs/atom = 157.96400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.111420684103, Press = -0.695072346976483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58269.269 -58269.269 -58611.199 -58611.199 330.70195 330.70195 45327.841 45327.841 2172.1178 2172.1178 48000 -58262.263 -58262.263 -58608.199 -58608.199 334.57699 334.57699 45365.307 45365.307 -1343.0104 -1343.0104 Loop time of 187.583 on 1 procs for 1000 steps with 8000 atoms Performance: 0.461 ns/day, 52.106 hours/ns, 5.331 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.17 | 187.17 | 187.17 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070437 | 0.070437 | 0.070437 | 0.0 | 0.04 Output | 5.43e-05 | 5.43e-05 | 5.43e-05 | 0.0 | 0.00 Modify | 0.31131 | 0.31131 | 0.31131 | 0.0 | 0.17 Other | | 0.03499 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26373e+06 ave 1.26373e+06 max 1.26373e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263726 Ave neighs/atom = 157.96575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.122781565404, Press = 0.675515881379974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58262.263 -58262.263 -58608.199 -58608.199 334.57699 334.57699 45365.307 45365.307 -1343.0104 -1343.0104 49000 -58265.92 -58265.92 -58610.73 -58610.73 333.48734 333.48734 45360.815 45360.815 -1514.2536 -1514.2536 Loop time of 188.543 on 1 procs for 1000 steps with 8000 atoms Performance: 0.458 ns/day, 52.373 hours/ns, 5.304 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.13 | 188.13 | 188.13 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070795 | 0.070795 | 0.070795 | 0.0 | 0.04 Output | 4.34e-05 | 4.34e-05 | 4.34e-05 | 0.0 | 0.00 Modify | 0.31191 | 0.31191 | 0.31191 | 0.0 | 0.17 Other | | 0.03521 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26366e+06 ave 1.26366e+06 max 1.26366e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263660 Ave neighs/atom = 157.95750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.14205822263, Press = -2.14923681321235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58265.92 -58265.92 -58610.73 -58610.73 333.48734 333.48734 45360.815 45360.815 -1514.2536 -1514.2536 50000 -58261.343 -58261.343 -58606.421 -58606.421 333.74727 333.74727 45329.193 45329.193 2308.3145 2308.3145 Loop time of 188.002 on 1 procs for 1000 steps with 8000 atoms Performance: 0.460 ns/day, 52.223 hours/ns, 5.319 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.59 | 187.59 | 187.59 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070537 | 0.070537 | 0.070537 | 0.0 | 0.04 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.31045 | 0.31045 | 0.31045 | 0.0 | 0.17 Other | | 0.03476 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26366e+06 ave 1.26366e+06 max 1.26366e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263660 Ave neighs/atom = 157.95750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 45351.5921419988 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0