# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.566999986767769*${_u_distance} variable latticeconst_converted equal 3.566999986767769*1 lattice diamond ${latticeconst_converted} lattice diamond 3.56699998676777 Lattice spacing in x,y,z = 3.5670000 3.5670000 3.5670000 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.670000 35.670000 35.670000) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 12.0107*${_u_mass} variable mass_converted equal 12.0107*1 kim_interactions C #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_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 45384.6847579196 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45384.6847579196/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45384.6847579196/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 45384.6847579196/(1*1*${_u_distance}) variable V0_metal equal 45384.6847579196/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 45384.6847579196*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 45384.6847579196 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 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 8106.8278 8106.8278 1000 -58229.374 -58229.374 -58586.639 -58586.639 345.53335 345.53335 45860.789 45860.789 -3444.5413 -3444.5413 Loop time of 155.434 on 1 procs for 1000 steps with 8000 atoms Performance: 0.556 ns/day, 43.176 hours/ns, 6.434 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.89 | 154.89 | 154.89 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10576 | 0.10576 | 0.10576 | 0.0 | 0.07 Output | 6.87e-05 | 6.87e-05 | 6.87e-05 | 0.0 | 0.00 Modify | 0.39961 | 0.39961 | 0.39961 | 0.0 | 0.26 Other | | 0.0374 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52000e+06 ave 1.52e+06 max 1.52e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520000 Ave neighs/atom = 190.00000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58229.374 -58229.374 -58586.639 -58586.639 345.53335 345.53335 45860.789 45860.789 -3444.5413 -3444.5413 2000 -58266.975 -58266.975 -58608.065 -58608.065 329.88985 329.88985 45794.147 45794.147 832.64671 832.64671 Loop time of 162.371 on 1 procs for 1000 steps with 8000 atoms Performance: 0.532 ns/day, 45.103 hours/ns, 6.159 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.87 | 161.87 | 161.87 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089289 | 0.089289 | 0.089289 | 0.0 | 0.05 Output | 5.71e-05 | 5.71e-05 | 5.71e-05 | 0.0 | 0.00 Modify | 0.37181 | 0.37181 | 0.37181 | 0.0 | 0.23 Other | | 0.03766 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51916e+06 ave 1.51916e+06 max 1.51916e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519162 Ave neighs/atom = 189.89525 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58266.975 -58266.975 -58608.065 -58608.065 329.88985 329.88985 45794.147 45794.147 832.64671 832.64671 3000 -58248.315 -58248.315 -58594.169 -58594.169 334.4972 334.4972 45814.348 45814.348 151.22954 151.22954 Loop time of 159.848 on 1 procs for 1000 steps with 8000 atoms Performance: 0.541 ns/day, 44.402 hours/ns, 6.256 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 159.35 | 159.35 | 159.35 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086854 | 0.086854 | 0.086854 | 0.0 | 0.05 Output | 5.85e-05 | 5.85e-05 | 5.85e-05 | 0.0 | 0.00 Modify | 0.35536 | 0.35536 | 0.35536 | 0.0 | 0.22 Other | | 0.05751 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51948e+06 ave 1.51948e+06 max 1.51948e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519480 Ave neighs/atom = 189.93500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58248.315 -58248.315 -58594.169 -58594.169 334.4972 334.4972 45814.348 45814.348 151.22954 151.22954 4000 -58256.747 -58256.747 -58600.936 -58600.936 332.88639 332.88639 45814.28 45814.28 -616.28498 -616.28498 Loop time of 164.367 on 1 procs for 1000 steps with 8000 atoms Performance: 0.526 ns/day, 45.658 hours/ns, 6.084 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.8 | 163.8 | 163.8 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12285 | 0.12285 | 0.12285 | 0.0 | 0.07 Output | 6.12e-05 | 6.12e-05 | 6.12e-05 | 0.0 | 0.00 Modify | 0.3856 | 0.3856 | 0.3856 | 0.0 | 0.23 Other | | 0.05784 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51924e+06 ave 1.51924e+06 max 1.51924e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519238 Ave neighs/atom = 189.90475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58256.747 -58256.747 -58600.936 -58600.936 332.88639 332.88639 45814.28 45814.28 -616.28498 -616.28498 5000 -58256.753 -58256.753 -58595.448 -58595.448 327.57333 327.57333 45794.943 45794.943 1646.982 1646.982 Loop time of 160.089 on 1 procs for 1000 steps with 8000 atoms Performance: 0.540 ns/day, 44.469 hours/ns, 6.247 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 159.63 | 159.63 | 159.63 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088023 | 0.088023 | 0.088023 | 0.0 | 0.05 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.33414 | 0.33414 | 0.33414 | 0.0 | 0.21 Other | | 0.03732 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51907e+06 ave 1.51907e+06 max 1.51907e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519072 Ave neighs/atom = 189.88400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.68971257878, Press = 100.489830429044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58256.753 -58256.753 -58595.448 -58595.448 327.57333 327.57333 45794.943 45794.943 1646.982 1646.982 6000 -58250.267 -58250.267 -58596.257 -58596.257 334.62863 334.62863 45847.357 45847.357 -3323.8412 -3323.8412 Loop time of 163.938 on 1 procs for 1000 steps with 8000 atoms Performance: 0.527 ns/day, 45.538 hours/ns, 6.100 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.43 | 163.43 | 163.43 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086916 | 0.086916 | 0.086916 | 0.0 | 0.05 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.38418 | 0.38418 | 0.38418 | 0.0 | 0.23 Other | | 0.03752 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51921e+06 ave 1.51921e+06 max 1.51921e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519212 Ave neighs/atom = 189.90150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.68543862583, Press = -12.2528044031028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58250.267 -58250.267 -58596.257 -58596.257 334.62863 334.62863 45847.357 45847.357 -3323.8412 -3323.8412 7000 -58260.543 -58260.543 -58597.661 -58597.661 326.04847 326.04847 45763.845 45763.845 4364.9832 4364.9832 Loop time of 159.646 on 1 procs for 1000 steps with 8000 atoms Performance: 0.541 ns/day, 44.346 hours/ns, 6.264 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 159.09 | 159.09 | 159.09 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089834 | 0.089834 | 0.089834 | 0.0 | 0.06 Output | 4.7e-05 | 4.7e-05 | 4.7e-05 | 0.0 | 0.00 Modify | 0.42476 | 0.42476 | 0.42476 | 0.0 | 0.27 Other | | 0.03809 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51894e+06 ave 1.51894e+06 max 1.51894e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1518936 Ave neighs/atom = 189.86700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.06917442192, Press = -34.391830092617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58260.543 -58260.543 -58597.661 -58597.661 326.04847 326.04847 45763.845 45763.845 4364.9832 4364.9832 8000 -58248.942 -58248.942 -58599.294 -58599.294 338.84729 338.84729 45828.775 45828.775 -1566.848 -1566.848 Loop time of 158.212 on 1 procs for 1000 steps with 8000 atoms Performance: 0.546 ns/day, 43.948 hours/ns, 6.321 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.7 | 157.7 | 157.7 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096048 | 0.096048 | 0.096048 | 0.0 | 0.06 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.38304 | 0.38304 | 0.38304 | 0.0 | 0.24 Other | | 0.03706 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51911e+06 ave 1.51911e+06 max 1.51911e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519106 Ave neighs/atom = 189.88825 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.106300766404, Press = 18.912559625857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58248.942 -58248.942 -58599.294 -58599.294 338.84729 338.84729 45828.775 45828.775 -1566.848 -1566.848 9000 -58259.544 -58259.544 -58602.042 -58602.042 331.25155 331.25155 45810.304 45810.304 -213.75258 -213.75258 Loop time of 161.953 on 1 procs for 1000 steps with 8000 atoms Performance: 0.533 ns/day, 44.987 hours/ns, 6.175 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.5 | 161.5 | 161.5 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091637 | 0.091637 | 0.091637 | 0.0 | 0.06 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.32591 | 0.32591 | 0.32591 | 0.0 | 0.20 Other | | 0.03733 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51907e+06 ave 1.51907e+06 max 1.51907e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519074 Ave neighs/atom = 189.88425 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.068064742212, Press = -14.3839586831743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58259.544 -58259.544 -58602.042 -58602.042 331.25155 331.25155 45810.304 45810.304 -213.75258 -213.75258 10000 -58252.9 -58252.9 -58598.513 -58598.513 334.26471 334.26471 45803.265 45803.265 783.25255 783.25255 Loop time of 157.241 on 1 procs for 1000 steps with 8000 atoms Performance: 0.549 ns/day, 43.678 hours/ns, 6.360 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.76 | 156.76 | 156.76 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10618 | 0.10618 | 0.10618 | 0.0 | 0.07 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.33662 | 0.33662 | 0.33662 | 0.0 | 0.21 Other | | 0.04014 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51921e+06 ave 1.51921e+06 max 1.51921e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519206 Ave neighs/atom = 189.90075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.155617567975, Press = 1.10801946391299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58252.9 -58252.9 -58598.513 -58598.513 334.26471 334.26471 45803.265 45803.265 783.25255 783.25255 11000 -58246.602 -58246.602 -58593.084 -58593.084 335.10413 335.10413 45833.619 45833.619 -1686.2696 -1686.2696 Loop time of 164.508 on 1 procs for 1000 steps with 8000 atoms Performance: 0.525 ns/day, 45.697 hours/ns, 6.079 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.02 | 164.02 | 164.02 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08878 | 0.08878 | 0.08878 | 0.0 | 0.05 Output | 4.76e-05 | 4.76e-05 | 4.76e-05 | 0.0 | 0.00 Modify | 0.36405 | 0.36405 | 0.36405 | 0.0 | 0.22 Other | | 0.03704 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51927e+06 ave 1.51927e+06 max 1.51927e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519272 Ave neighs/atom = 189.90900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.191429221966, Press = -5.30785470561992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58246.602 -58246.602 -58593.084 -58593.084 335.10413 335.10413 45833.619 45833.619 -1686.2696 -1686.2696 12000 -58256.004 -58256.004 -58600.812 -58600.812 333.48531 333.48531 45764.281 45764.281 4243.3507 4243.3507 Loop time of 163.638 on 1 procs for 1000 steps with 8000 atoms Performance: 0.528 ns/day, 45.455 hours/ns, 6.111 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.09 | 163.09 | 163.09 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086528 | 0.086528 | 0.086528 | 0.0 | 0.05 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Modify | 0.38217 | 0.38217 | 0.38217 | 0.0 | 0.23 Other | | 0.07736 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51901e+06 ave 1.51901e+06 max 1.51901e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519014 Ave neighs/atom = 189.87675 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.376500741586, Press = -8.10044071784257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58256.004 -58256.004 -58600.812 -58600.812 333.48531 333.48531 45764.281 45764.281 4243.3507 4243.3507 13000 -58243.323 -58243.323 -58593.317 -58593.317 338.50192 338.50192 45839.285 45839.285 -2226.8906 -2226.8906 Loop time of 161.193 on 1 procs for 1000 steps with 8000 atoms Performance: 0.536 ns/day, 44.776 hours/ns, 6.204 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.73 | 160.73 | 160.73 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089412 | 0.089412 | 0.089412 | 0.0 | 0.06 Output | 5.22e-05 | 5.22e-05 | 5.22e-05 | 0.0 | 0.00 Modify | 0.32327 | 0.32327 | 0.32327 | 0.0 | 0.20 Other | | 0.05243 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51934e+06 ave 1.51934e+06 max 1.51934e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519344 Ave neighs/atom = 189.91800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.488387747704, Press = 9.48071594062885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58243.323 -58243.323 -58593.317 -58593.317 338.50192 338.50192 45839.285 45839.285 -2226.8906 -2226.8906 14000 -58255.995 -58255.995 -58598.658 -58598.658 331.41059 331.41059 45809.685 45809.685 105.20498 105.20498 Loop time of 163.935 on 1 procs for 1000 steps with 8000 atoms Performance: 0.527 ns/day, 45.538 hours/ns, 6.100 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.38 | 163.38 | 163.38 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10675 | 0.10675 | 0.10675 | 0.0 | 0.07 Output | 4.57e-05 | 4.57e-05 | 4.57e-05 | 0.0 | 0.00 Modify | 0.39178 | 0.39178 | 0.39178 | 0.0 | 0.24 Other | | 0.06088 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51904e+06 ave 1.51904e+06 max 1.51904e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519042 Ave neighs/atom = 189.88025 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.524609888978, Press = -7.91735673594787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58255.995 -58255.995 -58598.658 -58598.658 331.41059 331.41059 45809.685 45809.685 105.20498 105.20498 15000 -58255.877 -58255.877 -58599.327 -58599.327 332.17268 332.17268 45797.656 45797.656 1075.9323 1075.9323 Loop time of 167.583 on 1 procs for 1000 steps with 8000 atoms Performance: 0.516 ns/day, 46.551 hours/ns, 5.967 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.02 | 167.02 | 167.02 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13095 | 0.13095 | 0.13095 | 0.0 | 0.08 Output | 5.99e-05 | 5.99e-05 | 5.99e-05 | 0.0 | 0.00 Modify | 0.36326 | 0.36326 | 0.36326 | 0.0 | 0.22 Other | | 0.06383 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51926e+06 ave 1.51926e+06 max 1.51926e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519256 Ave neighs/atom = 189.90700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.52112858387, Press = 2.38867329767784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58255.877 -58255.877 -58599.327 -58599.327 332.17268 332.17268 45797.656 45797.656 1075.9323 1075.9323 16000 -58258.677 -58258.677 -58600.405 -58600.405 330.50622 330.50622 45827.124 45827.124 -1731.8172 -1731.8172 Loop time of 160.271 on 1 procs for 1000 steps with 8000 atoms Performance: 0.539 ns/day, 44.520 hours/ns, 6.239 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 159.73 | 159.73 | 159.73 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08668 | 0.08668 | 0.08668 | 0.0 | 0.05 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.39512 | 0.39512 | 0.39512 | 0.0 | 0.25 Other | | 0.06116 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51925e+06 ave 1.51925e+06 max 1.51925e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519246 Ave neighs/atom = 189.90575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.341637764237, Press = -3.65685063510815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58258.677 -58258.677 -58600.405 -58600.405 330.50622 330.50622 45827.124 45827.124 -1731.8172 -1731.8172 17000 -58252.231 -58252.231 -58597.007 -58597.007 333.4545 333.4545 45753.897 45753.897 5655.0218 5655.0218 Loop time of 168.012 on 1 procs for 1000 steps with 8000 atoms Performance: 0.514 ns/day, 46.670 hours/ns, 5.952 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.39 | 167.39 | 167.39 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087176 | 0.087176 | 0.087176 | 0.0 | 0.05 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.48533 | 0.48533 | 0.48533 | 0.0 | 0.29 Other | | 0.04865 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51916e+06 ave 1.51916e+06 max 1.51916e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519156 Ave neighs/atom = 189.89450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.342403476194, Press = -2.16376411216184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58252.231 -58252.231 -58597.007 -58597.007 333.4545 333.4545 45753.897 45753.897 5655.0218 5655.0218 18000 -58250.865 -58250.865 -58596.803 -58596.803 334.57854 334.57854 45850.326 45850.326 -3540.8357 -3540.8357 Loop time of 164.41 on 1 procs for 1000 steps with 8000 atoms Performance: 0.526 ns/day, 45.670 hours/ns, 6.082 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.92 | 163.92 | 163.92 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10643 | 0.10643 | 0.10643 | 0.0 | 0.06 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.34328 | 0.34328 | 0.34328 | 0.0 | 0.21 Other | | 0.03756 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51930e+06 ave 1.5193e+06 max 1.5193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519300 Ave neighs/atom = 189.91250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.343328878934, Press = 5.20163231281208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58250.865 -58250.865 -58596.803 -58596.803 334.57854 334.57854 45850.326 45850.326 -3540.8357 -3540.8357 19000 -58254.637 -58254.637 -58597.646 -58597.646 331.74512 331.74512 45803.059 45803.059 624.95247 624.95247 Loop time of 165.45 on 1 procs for 1000 steps with 8000 atoms Performance: 0.522 ns/day, 45.958 hours/ns, 6.044 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.88 | 164.88 | 164.88 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089218 | 0.089218 | 0.089218 | 0.0 | 0.05 Output | 4.95e-05 | 4.95e-05 | 4.95e-05 | 0.0 | 0.00 Modify | 0.39618 | 0.39618 | 0.39618 | 0.0 | 0.24 Other | | 0.08748 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51895e+06 ave 1.51895e+06 max 1.51895e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1518950 Ave neighs/atom = 189.86875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.468076954028, Press = -5.2047987096682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58254.637 -58254.637 -58597.646 -58597.646 331.74512 331.74512 45803.059 45803.059 624.95247 624.95247 20000 -58252.907 -58252.907 -58597.969 -58597.969 333.7314 333.7314 45801.906 45801.906 730.1749 730.1749 Loop time of 151.735 on 1 procs for 1000 steps with 8000 atoms Performance: 0.569 ns/day, 42.149 hours/ns, 6.590 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.27 | 151.27 | 151.27 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089241 | 0.089241 | 0.089241 | 0.0 | 0.06 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.3408 | 0.3408 | 0.3408 | 0.0 | 0.22 Other | | 0.0372 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51915e+06 ave 1.51915e+06 max 1.51915e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519150 Ave neighs/atom = 189.89375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.501083530825, Press = 2.94518376691134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58252.907 -58252.907 -58597.969 -58597.969 333.7314 333.7314 45801.906 45801.906 730.1749 730.1749 21000 -58260.486 -58260.486 -58601.556 -58601.556 329.87054 329.87054 45824.828 45824.828 -1796.829 -1796.829 Loop time of 151.554 on 1 procs for 1000 steps with 8000 atoms Performance: 0.570 ns/day, 42.098 hours/ns, 6.598 timesteps/s 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.05 | 151.05 | 151.05 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087386 | 0.087386 | 0.087386 | 0.0 | 0.06 Output | 8.08e-05 | 8.08e-05 | 8.08e-05 | 0.0 | 0.00 Modify | 0.3827 | 0.3827 | 0.3827 | 0.0 | 0.25 Other | | 0.03714 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51912e+06 ave 1.51912e+06 max 1.51912e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519122 Ave neighs/atom = 189.89025 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.530861661584, Press = -3.10000417738088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58260.486 -58260.486 -58601.556 -58601.556 329.87054 329.87054 45824.828 45824.828 -1796.829 -1796.829 22000 -58254.688 -58254.688 -58599.047 -58599.047 333.05165 333.05165 45767.498 45767.498 4088.0901 4088.0901 Loop time of 151.089 on 1 procs for 1000 steps with 8000 atoms Performance: 0.572 ns/day, 41.969 hours/ns, 6.619 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.6 | 150.6 | 150.6 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.117 | 0.117 | 0.117 | 0.0 | 0.08 Output | 4.03e-05 | 4.03e-05 | 4.03e-05 | 0.0 | 0.00 Modify | 0.33422 | 0.33422 | 0.33422 | 0.0 | 0.22 Other | | 0.04159 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51907e+06 ave 1.51907e+06 max 1.51907e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519068 Ave neighs/atom = 189.88350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.48020293231, Press = 0.493858609288984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58254.688 -58254.688 -58599.047 -58599.047 333.05165 333.05165 45767.498 45767.498 4088.0901 4088.0901 23000 -58252.271 -58252.271 -58599.862 -58599.862 336.17739 336.17739 45867.781 45867.781 -5649.6907 -5649.6907 Loop time of 133.777 on 1 procs for 1000 steps with 8000 atoms Performance: 0.646 ns/day, 37.160 hours/ns, 7.475 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.34 | 133.34 | 133.34 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084471 | 0.084471 | 0.084471 | 0.0 | 0.06 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.31656 | 0.31656 | 0.31656 | 0.0 | 0.24 Other | | 0.03649 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51929e+06 ave 1.51929e+06 max 1.51929e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519288 Ave neighs/atom = 189.91100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.468518000516, Press = 2.65851465450689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58252.271 -58252.271 -58599.862 -58599.862 336.17739 336.17739 45867.781 45867.781 -5649.6907 -5649.6907 24000 -58258.464 -58258.464 -58598.941 -58598.941 329.29629 329.29629 45792.033 45792.033 1606.5564 1606.5564 Loop time of 132.958 on 1 procs for 1000 steps with 8000 atoms Performance: 0.650 ns/day, 36.933 hours/ns, 7.521 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.52 | 132.52 | 132.52 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084958 | 0.084958 | 0.084958 | 0.0 | 0.06 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.3178 | 0.3178 | 0.3178 | 0.0 | 0.24 Other | | 0.03674 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51897e+06 ave 1.51897e+06 max 1.51897e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1518968 Ave neighs/atom = 189.87100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.478278390831, Press = -3.17911965513055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58258.464 -58258.464 -58598.941 -58598.941 329.29629 329.29629 45792.033 45792.033 1606.5564 1606.5564 25000 -58250.312 -58250.312 -58592.057 -58592.057 330.52307 330.52307 45810.566 45810.566 650.65816 650.65816 Loop time of 131.944 on 1 procs for 1000 steps with 8000 atoms Performance: 0.655 ns/day, 36.651 hours/ns, 7.579 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.51 | 131.51 | 131.51 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084498 | 0.084498 | 0.084498 | 0.0 | 0.06 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.31673 | 0.31673 | 0.31673 | 0.0 | 0.24 Other | | 0.03663 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51926e+06 ave 1.51926e+06 max 1.51926e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519264 Ave neighs/atom = 189.90800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.469909236421, Press = 2.48237610743335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58250.312 -58250.312 -58592.057 -58592.057 330.52307 330.52307 45810.566 45810.566 650.65816 650.65816 26000 -58256.865 -58256.865 -58597.632 -58597.632 329.5775 329.5775 45823.724 45823.724 -1261.5419 -1261.5419 Loop time of 133.352 on 1 procs for 1000 steps with 8000 atoms Performance: 0.648 ns/day, 37.042 hours/ns, 7.499 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.91 | 132.91 | 132.91 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084898 | 0.084898 | 0.084898 | 0.0 | 0.06 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.3186 | 0.3186 | 0.3186 | 0.0 | 0.24 Other | | 0.03725 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51911e+06 ave 1.51911e+06 max 1.51911e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519106 Ave neighs/atom = 189.88825 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.485195373036, Press = -2.41247214239351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58256.865 -58256.865 -58597.632 -58597.632 329.5775 329.5775 45823.724 45823.724 -1261.5419 -1261.5419 27000 -58251.056 -58251.056 -58598.657 -58598.657 336.18598 336.18598 45782.284 45782.284 2796.0875 2796.0875 Loop time of 132.855 on 1 procs for 1000 steps with 8000 atoms Performance: 0.650 ns/day, 36.904 hours/ns, 7.527 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.42 | 132.42 | 132.42 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083267 | 0.083267 | 0.083267 | 0.0 | 0.06 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.31741 | 0.31741 | 0.31741 | 0.0 | 0.24 Other | | 0.03658 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51901e+06 ave 1.51901e+06 max 1.51901e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519012 Ave neighs/atom = 189.87650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.538052395569, Press = 1.77747856001115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58251.056 -58251.056 -58598.657 -58598.657 336.18598 336.18598 45782.284 45782.284 2796.0875 2796.0875 28000 -58251.669 -58251.669 -58598.101 -58598.101 335.05654 335.05654 45883.903 45883.903 -6835.5795 -6835.5795 Loop time of 131.671 on 1 procs for 1000 steps with 8000 atoms Performance: 0.656 ns/day, 36.575 hours/ns, 7.595 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.24 | 131.24 | 131.24 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083022 | 0.083022 | 0.083022 | 0.0 | 0.06 Output | 4.14e-05 | 4.14e-05 | 4.14e-05 | 0.0 | 0.00 Modify | 0.31415 | 0.31415 | 0.31415 | 0.0 | 0.24 Other | | 0.03587 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51924e+06 ave 1.51924e+06 max 1.51924e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519240 Ave neighs/atom = 189.90500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.548497871821, Press = -0.674799284081131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58251.669 -58251.669 -58598.101 -58598.101 335.05654 335.05654 45883.903 45883.903 -6835.5795 -6835.5795 29000 -58257.442 -58257.442 -58598.832 -58598.832 330.17985 330.17985 45777.271 45777.271 3206.2132 3206.2132 Loop time of 132.479 on 1 procs for 1000 steps with 8000 atoms Performance: 0.652 ns/day, 36.800 hours/ns, 7.548 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.04 | 132.04 | 132.04 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083267 | 0.083267 | 0.083267 | 0.0 | 0.06 Output | 4.14e-05 | 4.14e-05 | 4.14e-05 | 0.0 | 0.00 Modify | 0.3168 | 0.3168 | 0.3168 | 0.0 | 0.24 Other | | 0.03572 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51900e+06 ave 1.519e+06 max 1.519e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1518998 Ave neighs/atom = 189.87475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.533051807853, Press = -1.91335688700718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58257.442 -58257.442 -58598.832 -58598.832 330.17985 330.17985 45777.271 45777.271 3206.2132 3206.2132 30000 -58252.845 -58252.845 -58599.911 -58599.911 335.66979 335.66979 45820.995 45820.995 -1091.4506 -1091.4506 Loop time of 132.7 on 1 procs for 1000 steps with 8000 atoms Performance: 0.651 ns/day, 36.861 hours/ns, 7.536 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.26 | 132.26 | 132.26 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083476 | 0.083476 | 0.083476 | 0.0 | 0.06 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.31817 | 0.31817 | 0.31817 | 0.0 | 0.24 Other | | 0.03595 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51926e+06 ave 1.51926e+06 max 1.51926e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519260 Ave neighs/atom = 189.90750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.485178871679, Press = 1.89463429671713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58252.845 -58252.845 -58599.911 -58599.911 335.66979 335.66979 45820.995 45820.995 -1091.4506 -1091.4506 31000 -58254.839 -58254.839 -58596.744 -58596.744 330.67805 330.67805 45818.926 45818.926 -631.64352 -631.64352 Loop time of 132.693 on 1 procs for 1000 steps with 8000 atoms Performance: 0.651 ns/day, 36.859 hours/ns, 7.536 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.26 | 132.26 | 132.26 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083402 | 0.083402 | 0.083402 | 0.0 | 0.06 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.31662 | 0.31662 | 0.31662 | 0.0 | 0.24 Other | | 0.03622 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51915e+06 ave 1.51915e+06 max 1.51915e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519154 Ave neighs/atom = 189.89425 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.41190007723, Press = -2.33936477335885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58254.839 -58254.839 -58596.744 -58596.744 330.67805 330.67805 45818.926 45818.926 -631.64352 -631.64352 32000 -58260.921 -58260.921 -58603.354 -58603.354 331.1889 331.1889 45783.466 45783.466 2253.979 2253.979 Loop time of 132.665 on 1 procs for 1000 steps with 8000 atoms Performance: 0.651 ns/day, 36.851 hours/ns, 7.538 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.23 | 132.23 | 132.23 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083608 | 0.083608 | 0.083608 | 0.0 | 0.06 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.31867 | 0.31867 | 0.31867 | 0.0 | 0.24 Other | | 0.03604 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51922e+06 ave 1.51922e+06 max 1.51922e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519220 Ave neighs/atom = 189.90250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.385056382544, Press = 1.44239813410062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58260.921 -58260.921 -58603.354 -58603.354 331.1889 331.1889 45783.466 45783.466 2253.979 2253.979 33000 -58255.126 -58255.126 -58601.235 -58601.235 334.74409 334.74409 45856.086 45856.086 -4580.5879 -4580.5879 Loop time of 133.069 on 1 procs for 1000 steps with 8000 atoms Performance: 0.649 ns/day, 36.964 hours/ns, 7.515 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.63 | 132.63 | 132.63 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083354 | 0.083354 | 0.083354 | 0.0 | 0.06 Output | 4.86e-05 | 4.86e-05 | 4.86e-05 | 0.0 | 0.00 Modify | 0.31754 | 0.31754 | 0.31754 | 0.0 | 0.24 Other | | 0.03618 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51934e+06 ave 1.51934e+06 max 1.51934e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519336 Ave neighs/atom = 189.91700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.406812829898, Press = -1.26205250520283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58255.126 -58255.126 -58601.235 -58601.235 334.74409 334.74409 45856.086 45856.086 -4580.5879 -4580.5879 34000 -58247.368 -58247.368 -58596.549 -58596.549 337.71507 337.71507 45767.705 45767.705 4612.1585 4612.1585 Loop time of 133.701 on 1 procs for 1000 steps with 8000 atoms Performance: 0.646 ns/day, 37.139 hours/ns, 7.479 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.26 | 133.26 | 133.26 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084491 | 0.084491 | 0.084491 | 0.0 | 0.06 Output | 4.57e-05 | 4.57e-05 | 4.57e-05 | 0.0 | 0.00 Modify | 0.31884 | 0.31884 | 0.31884 | 0.0 | 0.24 Other | | 0.03759 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51904e+06 ave 1.51904e+06 max 1.51904e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519036 Ave neighs/atom = 189.87950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.428391097138, Press = -1.68951809590976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58247.368 -58247.368 -58596.549 -58596.549 337.71507 337.71507 45767.705 45767.705 4612.1585 4612.1585 35000 -58258.015 -58258.015 -58602.328 -58602.328 333.00705 333.00705 45818.701 45818.701 -1141.6891 -1141.6891 Loop time of 128.427 on 1 procs for 1000 steps with 8000 atoms Performance: 0.673 ns/day, 35.674 hours/ns, 7.787 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128 | 128 | 128 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082094 | 0.082094 | 0.082094 | 0.0 | 0.06 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.31182 | 0.31182 | 0.31182 | 0.0 | 0.24 Other | | 0.03548 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51931e+06 ave 1.51931e+06 max 1.51931e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519310 Ave neighs/atom = 189.91375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.46116941849, Press = 1.00148576114804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58258.015 -58258.015 -58602.328 -58602.328 333.00705 333.00705 45818.701 45818.701 -1141.6891 -1141.6891 36000 -58260.208 -58260.208 -58602.131 -58602.131 330.69502 330.69502 45808.377 45808.377 -26.883697 -26.883697 Loop time of 127.974 on 1 procs for 1000 steps with 8000 atoms Performance: 0.675 ns/day, 35.548 hours/ns, 7.814 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.55 | 127.55 | 127.55 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08146 | 0.08146 | 0.08146 | 0.0 | 0.06 Output | 4.24e-05 | 4.24e-05 | 4.24e-05 | 0.0 | 0.00 Modify | 0.31001 | 0.31001 | 0.31001 | 0.0 | 0.24 Other | | 0.03514 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51912e+06 ave 1.51912e+06 max 1.51912e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519118 Ave neighs/atom = 189.88975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.464009002589, Press = -1.47871610761883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58260.208 -58260.208 -58602.131 -58602.131 330.69502 330.69502 45808.377 45808.377 -26.883697 -26.883697 37000 -58254.175 -58254.175 -58596.056 -58596.056 330.65471 330.65471 45801.036 45801.036 1165.6827 1165.6827 Loop time of 127.344 on 1 procs for 1000 steps with 8000 atoms Performance: 0.678 ns/day, 35.373 hours/ns, 7.853 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.92 | 126.92 | 126.92 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081352 | 0.081352 | 0.081352 | 0.0 | 0.06 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.30917 | 0.30917 | 0.30917 | 0.0 | 0.24 Other | | 0.0349 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51920e+06 ave 1.5192e+06 max 1.5192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519204 Ave neighs/atom = 189.90050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.413148559346, Press = 0.839117588726531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58254.175 -58254.175 -58596.056 -58596.056 330.65471 330.65471 45801.036 45801.036 1165.6827 1165.6827 38000 -58256.728 -58256.728 -58601.828 -58601.828 333.76818 333.76818 45838.988 45838.988 -2981.5949 -2981.5949 Loop time of 127.866 on 1 procs for 1000 steps with 8000 atoms Performance: 0.676 ns/day, 35.518 hours/ns, 7.821 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.44 | 127.44 | 127.44 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081493 | 0.081493 | 0.081493 | 0.0 | 0.06 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.30966 | 0.30966 | 0.30966 | 0.0 | 0.24 Other | | 0.03484 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51924e+06 ave 1.51924e+06 max 1.51924e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519240 Ave neighs/atom = 189.90500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.401270674526, Press = -1.52342093649816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58256.728 -58256.728 -58601.828 -58601.828 333.76818 333.76818 45838.988 45838.988 -2981.5949 -2981.5949 39000 -58246.311 -58246.311 -58597.687 -58597.687 339.8371 339.8371 45758.939 45758.939 5068.5878 5068.5878 Loop time of 127.475 on 1 procs for 1000 steps with 8000 atoms Performance: 0.678 ns/day, 35.410 hours/ns, 7.845 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.05 | 127.05 | 127.05 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08112 | 0.08112 | 0.08112 | 0.0 | 0.06 Output | 4.51e-05 | 4.51e-05 | 4.51e-05 | 0.0 | 0.00 Modify | 0.31047 | 0.31047 | 0.31047 | 0.0 | 0.24 Other | | 0.03508 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51913e+06 ave 1.51913e+06 max 1.51913e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519134 Ave neighs/atom = 189.89175 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.413673816606, Press = -0.371148508271111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58246.311 -58246.311 -58597.687 -58597.687 339.8371 339.8371 45758.939 45758.939 5068.5878 5068.5878 40000 -58256.064 -58256.064 -58598.433 -58598.433 331.12672 331.12672 45840.651 45840.651 -2939.4291 -2939.4291 Loop time of 128.672 on 1 procs for 1000 steps with 8000 atoms Performance: 0.671 ns/day, 35.742 hours/ns, 7.772 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.24 | 128.24 | 128.24 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082743 | 0.082743 | 0.082743 | 0.0 | 0.06 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.31273 | 0.31273 | 0.31273 | 0.0 | 0.24 Other | | 0.03534 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51919e+06 ave 1.51919e+06 max 1.51919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519188 Ave neighs/atom = 189.89850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.434462114857, Press = 1.54340546514384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58256.064 -58256.064 -58598.433 -58598.433 331.12672 331.12672 45840.651 45840.651 -2939.4291 -2939.4291 41000 -58247.912 -58247.912 -58592.137 -58592.137 332.92199 332.92199 45806.997 45806.997 1004.5696 1004.5696 Loop time of 131.9 on 1 procs for 1000 steps with 8000 atoms Performance: 0.655 ns/day, 36.639 hours/ns, 7.581 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.46 | 131.46 | 131.46 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08399 | 0.08399 | 0.08399 | 0.0 | 0.06 Output | 3.88e-05 | 3.88e-05 | 3.88e-05 | 0.0 | 0.00 Modify | 0.31888 | 0.31888 | 0.31888 | 0.0 | 0.24 Other | | 0.03629 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51896e+06 ave 1.51896e+06 max 1.51896e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1518958 Ave neighs/atom = 189.86975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.443566086619, Press = -1.86176140391457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58247.912 -58247.912 -58592.137 -58592.137 332.92199 332.92199 45806.997 45806.997 1004.5696 1004.5696 42000 -58255.183 -58255.183 -58598.899 -58598.899 332.42987 332.42987 45803.564 45803.564 569.71912 569.71912 Loop time of 127.131 on 1 procs for 1000 steps with 8000 atoms Performance: 0.680 ns/day, 35.314 hours/ns, 7.866 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.7 | 126.7 | 126.7 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081527 | 0.081527 | 0.081527 | 0.0 | 0.06 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.31 | 0.31 | 0.31 | 0.0 | 0.24 Other | | 0.03509 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51908e+06 ave 1.51908e+06 max 1.51908e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519080 Ave neighs/atom = 189.88500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.436854920557, Press = 1.18255948259857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58255.183 -58255.183 -58598.899 -58598.899 332.42987 332.42987 45803.564 45803.564 569.71912 569.71912 43000 -58254.082 -58254.082 -58600.116 -58600.116 334.6716 334.6716 45824.401 45824.401 -1469.4877 -1469.4877 Loop time of 128.442 on 1 procs for 1000 steps with 8000 atoms Performance: 0.673 ns/day, 35.678 hours/ns, 7.786 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.02 | 128.02 | 128.02 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081909 | 0.081909 | 0.081909 | 0.0 | 0.06 Output | 4.72e-05 | 4.72e-05 | 4.72e-05 | 0.0 | 0.00 Modify | 0.31023 | 0.31023 | 0.31023 | 0.0 | 0.24 Other | | 0.03495 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51927e+06 ave 1.51927e+06 max 1.51927e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519268 Ave neighs/atom = 189.90850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.43450354379, Press = -1.17726740616748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58254.082 -58254.082 -58600.116 -58600.116 334.6716 334.6716 45824.401 45824.401 -1469.4877 -1469.4877 44000 -58258.096 -58258.096 -58602.443 -58602.443 333.03908 333.03908 45790.226 45790.226 1705.2397 1705.2397 Loop time of 128.183 on 1 procs for 1000 steps with 8000 atoms Performance: 0.674 ns/day, 35.606 hours/ns, 7.801 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.76 | 127.76 | 127.76 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081112 | 0.081112 | 0.081112 | 0.0 | 0.06 Output | 8.03e-05 | 8.03e-05 | 8.03e-05 | 0.0 | 0.00 Modify | 0.30993 | 0.30993 | 0.30993 | 0.0 | 0.24 Other | | 0.03505 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51909e+06 ave 1.51909e+06 max 1.51909e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519090 Ave neighs/atom = 189.88625 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.424070077679, Press = 0.100990785148644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58258.096 -58258.096 -58602.443 -58602.443 333.03908 333.03908 45790.226 45790.226 1705.2397 1705.2397 45000 -58263.617 -58263.617 -58604.157 -58604.157 329.35759 329.35759 45826.07 45826.07 -2093.0473 -2093.0473 Loop time of 127.743 on 1 procs for 1000 steps with 8000 atoms Performance: 0.676 ns/day, 35.484 hours/ns, 7.828 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.32 | 127.32 | 127.32 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081509 | 0.081509 | 0.081509 | 0.0 | 0.06 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.31065 | 0.31065 | 0.31065 | 0.0 | 0.24 Other | | 0.03512 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51935e+06 ave 1.51935e+06 max 1.51935e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519350 Ave neighs/atom = 189.91875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.410266932571, Press = -0.164395931793842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58263.617 -58263.617 -58604.157 -58604.157 329.35759 329.35759 45826.07 45826.07 -2093.0473 -2093.0473 46000 -58252.284 -58252.284 -58594.378 -58594.378 330.85997 330.85997 45782.496 45782.496 3026.476 3026.476 Loop time of 128.116 on 1 procs for 1000 steps with 8000 atoms Performance: 0.674 ns/day, 35.588 hours/ns, 7.805 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.69 | 127.69 | 127.69 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082498 | 0.082498 | 0.082498 | 0.0 | 0.06 Output | 4.51e-05 | 4.51e-05 | 4.51e-05 | 0.0 | 0.00 Modify | 0.31236 | 0.31236 | 0.31236 | 0.0 | 0.24 Other | | 0.03528 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51926e+06 ave 1.51926e+06 max 1.51926e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519260 Ave neighs/atom = 189.90750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.367622372522, Press = -1.88007322547666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58252.284 -58252.284 -58594.378 -58594.378 330.85997 330.85997 45782.496 45782.496 3026.476 3026.476 47000 -58259.388 -58259.388 -58602.205 -58602.205 331.55964 331.55964 45817.029 45817.029 -999.98881 -999.98881 Loop time of 127.802 on 1 procs for 1000 steps with 8000 atoms Performance: 0.676 ns/day, 35.501 hours/ns, 7.825 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.38 | 127.38 | 127.38 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08145 | 0.08145 | 0.08145 | 0.0 | 0.06 Output | 5.42e-05 | 5.42e-05 | 5.42e-05 | 0.0 | 0.00 Modify | 0.30965 | 0.30965 | 0.30965 | 0.0 | 0.24 Other | | 0.03481 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51920e+06 ave 1.5192e+06 max 1.5192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519196 Ave neighs/atom = 189.89950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.339933904781, Press = 2.29201680134252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58259.388 -58259.388 -58602.205 -58602.205 331.55964 331.55964 45817.029 45817.029 -999.98881 -999.98881 48000 -58253.43 -58253.43 -58594.367 -58594.367 329.74217 329.74217 45819.713 45819.713 -588.49713 -588.49713 Loop time of 128.055 on 1 procs for 1000 steps with 8000 atoms Performance: 0.675 ns/day, 35.571 hours/ns, 7.809 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.63 | 127.63 | 127.63 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082266 | 0.082266 | 0.082266 | 0.0 | 0.06 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.31132 | 0.31132 | 0.31132 | 0.0 | 0.24 Other | | 0.03513 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51923e+06 ave 1.51923e+06 max 1.51923e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519228 Ave neighs/atom = 189.90350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.332134997436, Press = -1.73738350065494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58253.43 -58253.43 -58594.367 -58594.367 329.74217 329.74217 45819.713 45819.713 -588.49713 -588.49713 49000 -58246.173 -58246.173 -58594.409 -58594.409 336.80092 336.80092 45803.414 45803.414 1160.2134 1160.2134 Loop time of 128.909 on 1 procs for 1000 steps with 8000 atoms Performance: 0.670 ns/day, 35.808 hours/ns, 7.757 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.48 | 128.48 | 128.48 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082216 | 0.082216 | 0.082216 | 0.0 | 0.06 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.31198 | 0.31198 | 0.31198 | 0.0 | 0.24 Other | | 0.03525 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51918e+06 ave 1.51918e+06 max 1.51918e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519182 Ave neighs/atom = 189.89775 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.339680658105, Press = 0.397610993707464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58246.173 -58246.173 -58594.409 -58594.409 336.80092 336.80092 45803.414 45803.414 1160.2134 1160.2134 50000 -58256.58 -58256.58 -58596.968 -58596.968 329.21078 329.21078 45825.132 45825.132 -1339.0307 -1339.0307 Loop time of 128.388 on 1 procs for 1000 steps with 8000 atoms Performance: 0.673 ns/day, 35.663 hours/ns, 7.789 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.96 | 127.96 | 127.96 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08218 | 0.08218 | 0.08218 | 0.0 | 0.06 Output | 4.16e-05 | 4.16e-05 | 4.16e-05 | 0.0 | 0.00 Modify | 0.31221 | 0.31221 | 0.31221 | 0.0 | 0.24 Other | | 0.03505 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51915e+06 ave 1.51915e+06 max 1.51915e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519146 Ave neighs/atom = 189.89325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.365775277643, Press = -0.735199635664143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -58256.58 -58256.58 -58596.968 -58596.968 329.21078 329.21078 45825.132 45825.132 -1339.0307 -1339.0307 51000 -58254.797 -58254.797 -58595.672 -58595.672 329.6818 329.6818 45786.381 45786.381 2483.988 2483.988 Loop time of 127.855 on 1 procs for 1000 steps with 8000 atoms Performance: 0.676 ns/day, 35.515 hours/ns, 7.821 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.42 | 127.42 | 127.42 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081574 | 0.081574 | 0.081574 | 0.0 | 0.06 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.31343 | 0.31343 | 0.31343 | 0.0 | 0.25 Other | | 0.0376 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51905e+06 ave 1.51905e+06 max 1.51905e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519050 Ave neighs/atom = 189.88125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.386478474943, Press = -0.663647848101051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -58254.797 -58254.797 -58595.672 -58595.672 329.6818 329.6818 45786.381 45786.381 2483.988 2483.988 52000 -58251.817 -58251.817 -58593.22 -58593.22 330.19199 330.19199 45838.556 45838.556 -2260.3451 -2260.3451 Loop time of 127.985 on 1 procs for 1000 steps with 8000 atoms Performance: 0.675 ns/day, 35.552 hours/ns, 7.813 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.56 | 127.56 | 127.56 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081575 | 0.081575 | 0.081575 | 0.0 | 0.06 Output | 4.57e-05 | 4.57e-05 | 4.57e-05 | 0.0 | 0.00 Modify | 0.31257 | 0.31257 | 0.31257 | 0.0 | 0.24 Other | | 0.03547 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51912e+06 ave 1.51912e+06 max 1.51912e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519118 Ave neighs/atom = 189.88975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.367112502715, Press = 0.896458962865622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -58251.817 -58251.817 -58593.22 -58593.22 330.19199 330.19199 45838.556 45838.556 -2260.3451 -2260.3451 53000 -58258.369 -58258.369 -58603.216 -58603.216 333.52309 333.52309 45793.602 45793.602 1330.6947 1330.6947 Loop time of 128.06 on 1 procs for 1000 steps with 8000 atoms Performance: 0.675 ns/day, 35.572 hours/ns, 7.809 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.63 | 127.63 | 127.63 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081698 | 0.081698 | 0.081698 | 0.0 | 0.06 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.3124 | 0.3124 | 0.3124 | 0.0 | 0.24 Other | | 0.03533 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51906e+06 ave 1.51906e+06 max 1.51906e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519058 Ave neighs/atom = 189.88225 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.33183850943, Press = -2.56872941869409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -58258.369 -58258.369 -58603.216 -58603.216 333.52309 333.52309 45793.602 45793.602 1330.6947 1330.6947 54000 -58258.76 -58258.76 -58599.962 -58599.962 329.99743 329.99743 45802.743 45802.743 508.40414 508.40414 Loop time of 128.48 on 1 procs for 1000 steps with 8000 atoms Performance: 0.672 ns/day, 35.689 hours/ns, 7.783 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.05 | 128.05 | 128.05 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081565 | 0.081565 | 0.081565 | 0.0 | 0.06 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.31017 | 0.31017 | 0.31017 | 0.0 | 0.24 Other | | 0.0351 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51931e+06 ave 1.51931e+06 max 1.51931e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519310 Ave neighs/atom = 189.91375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.315036039827, Press = 0.592012484084593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -58258.76 -58258.76 -58599.962 -58599.962 329.99743 329.99743 45802.743 45802.743 508.40414 508.40414 55000 -58250.294 -58250.294 -58598.272 -58598.272 336.55076 336.55076 45820.497 45820.497 -892.49585 -892.49585 Loop time of 127.223 on 1 procs for 1000 steps with 8000 atoms Performance: 0.679 ns/day, 35.340 hours/ns, 7.860 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.8 | 126.8 | 126.8 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081675 | 0.081675 | 0.081675 | 0.0 | 0.06 Output | 4.57e-05 | 4.57e-05 | 4.57e-05 | 0.0 | 0.00 Modify | 0.30963 | 0.30963 | 0.30963 | 0.0 | 0.24 Other | | 0.0349 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51917e+06 ave 1.51917e+06 max 1.51917e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519174 Ave neighs/atom = 189.89675 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.309002266427, Press = -0.724004791723971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -58250.294 -58250.294 -58598.272 -58598.272 336.55076 336.55076 45820.497 45820.497 -892.49585 -892.49585 56000 -58253.828 -58253.828 -58599.693 -58599.693 334.50774 334.50774 45800.466 45800.466 883.82601 883.82601 Loop time of 128.156 on 1 procs for 1000 steps with 8000 atoms Performance: 0.674 ns/day, 35.599 hours/ns, 7.803 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.73 | 127.73 | 127.73 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081923 | 0.081923 | 0.081923 | 0.0 | 0.06 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.31123 | 0.31123 | 0.31123 | 0.0 | 0.24 Other | | 0.03516 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51913e+06 ave 1.51913e+06 max 1.51913e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519130 Ave neighs/atom = 189.89125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.314865848099, Press = -0.262443456507184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -58253.828 -58253.828 -58599.693 -58599.693 334.50774 334.50774 45800.466 45800.466 883.82601 883.82601 57000 -58254.483 -58254.483 -58600.505 -58600.505 334.66024 334.66024 45827.731 45827.731 -1810.1734 -1810.1734 Loop time of 127.164 on 1 procs for 1000 steps with 8000 atoms Performance: 0.679 ns/day, 35.323 hours/ns, 7.864 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.74 | 126.74 | 126.74 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08165 | 0.08165 | 0.08165 | 0.0 | 0.06 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.30989 | 0.30989 | 0.30989 | 0.0 | 0.24 Other | | 0.03522 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51918e+06 ave 1.51918e+06 max 1.51918e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519184 Ave neighs/atom = 189.89800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 45810.3549213281 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0