# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.614958965778353*${_u_distance} variable latticeconst_converted equal 3.614958965778353*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61495896577835 Lattice spacing in x,y,z = 3.61496 3.61496 3.61496 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.1496 36.1496 36.1496) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000458956 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Cu__MO_759493141826_000 pair_coeff * * Cu mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47240.0246599372 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47240.0246599372/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47240.0246599372/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47240.0246599372/(1*1*${_u_distance}) variable V0_metal equal 47240.0246599372/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47240.0246599372*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47240.0246599372 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.71575 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13998.109 -13998.109 -14159.979 -14159.979 313.15 313.15 47240.025 47240.025 3661.319 3661.319 1000 -13812.868 -13812.868 -13980.542 -13980.542 324.3756 324.3756 48674.905 48674.905 -1652.0476 -1652.0476 Loop time of 24.6351 on 1 procs for 1000 steps with 4000 atoms Performance: 3.507 ns/day, 6.843 hours/ns, 40.593 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.228 | 24.228 | 24.228 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072708 | 0.072708 | 0.072708 | 0.0 | 0.30 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.2738 | 0.2738 | 0.2738 | 0.0 | 1.11 Other | | 0.06024 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13812.868 -13812.868 -13980.542 -13980.542 324.3756 324.3756 48674.905 48674.905 -1652.0476 -1652.0476 2000 -13832.5 -13832.5 -13990.272 -13990.272 305.22178 305.22178 48562.724 48562.724 -828.30472 -828.30472 Loop time of 26.0393 on 1 procs for 1000 steps with 4000 atoms Performance: 3.318 ns/day, 7.233 hours/ns, 38.403 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.582 | 25.582 | 25.582 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13306 | 0.13306 | 0.13306 | 0.0 | 0.51 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.26331 | 0.26331 | 0.26331 | 0.0 | 1.01 Other | | 0.06121 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618424 ave 618424 max 618424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618424 Ave neighs/atom = 154.606 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13832.5 -13832.5 -13990.272 -13990.272 305.22178 305.22178 48562.724 48562.724 -828.30472 -828.30472 3000 -13820.821 -13820.821 -13985.224 -13985.224 318.04822 318.04822 48569.797 48569.797 233.2828 233.2828 Loop time of 26.7145 on 1 procs for 1000 steps with 4000 atoms Performance: 3.234 ns/day, 7.421 hours/ns, 37.433 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.153 | 26.153 | 26.153 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13326 | 0.13326 | 0.13326 | 0.0 | 0.50 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38691 | 0.38691 | 0.38691 | 0.0 | 1.45 Other | | 0.04109 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 620034 ave 620034 max 620034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620034 Ave neighs/atom = 155.008 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13820.821 -13820.821 -13985.224 -13985.224 318.04822 318.04822 48569.797 48569.797 233.2828 233.2828 4000 -13828.002 -13828.002 -13986.852 -13986.852 307.30677 307.30677 48565.982 48565.982 -47.97834 -47.97834 Loop time of 24.513 on 1 procs for 1000 steps with 4000 atoms Performance: 3.525 ns/day, 6.809 hours/ns, 40.795 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.089 | 24.089 | 24.089 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053319 | 0.053319 | 0.053319 | 0.0 | 0.22 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.34961 | 0.34961 | 0.34961 | 0.0 | 1.43 Other | | 0.02126 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 620456 ave 620456 max 620456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620456 Ave neighs/atom = 155.114 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13828.002 -13828.002 -13986.852 -13986.852 307.30677 307.30677 48565.982 48565.982 -47.97834 -47.97834 5000 -13824.121 -13824.121 -13986.433 -13986.433 314.0035 314.0035 48552.492 48552.492 413.73249 413.73249 Loop time of 26.6635 on 1 procs for 1000 steps with 4000 atoms Performance: 3.240 ns/day, 7.407 hours/ns, 37.504 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.904 | 25.904 | 25.904 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19359 | 0.19359 | 0.19359 | 0.0 | 0.73 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.4753 | 0.4753 | 0.4753 | 0.0 | 1.78 Other | | 0.09111 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 620330 ave 620330 max 620330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620330 Ave neighs/atom = 155.083 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 315.697087571558, Press = -334.795803214367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13824.121 -13824.121 -13986.433 -13986.433 314.0035 314.0035 48552.492 48552.492 413.73249 413.73249 6000 -13825.232 -13825.232 -13990.062 -13990.062 318.87459 318.87459 48595.372 48595.372 -1528.3165 -1528.3165 Loop time of 23.8218 on 1 procs for 1000 steps with 4000 atoms Performance: 3.627 ns/day, 6.617 hours/ns, 41.978 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.501 | 23.501 | 23.501 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072855 | 0.072855 | 0.072855 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22763 | 0.22763 | 0.22763 | 0.0 | 0.96 Other | | 0.02074 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 620790 ave 620790 max 620790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620790 Ave neighs/atom = 155.197 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.78077289668, Press = -54.8981960686023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13825.232 -13825.232 -13990.062 -13990.062 318.87459 318.87459 48595.372 48595.372 -1528.3165 -1528.3165 7000 -13823.188 -13823.188 -13985.525 -13985.525 314.05331 314.05331 48532.003 48532.003 1153.5528 1153.5528 Loop time of 24.3899 on 1 procs for 1000 steps with 4000 atoms Performance: 3.542 ns/day, 6.775 hours/ns, 41.001 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.909 | 23.909 | 23.909 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072765 | 0.072765 | 0.072765 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36727 | 0.36727 | 0.36727 | 0.0 | 1.51 Other | | 0.04092 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619474 ave 619474 max 619474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619474 Ave neighs/atom = 154.869 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.249232330809, Press = -13.8721120329393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13823.188 -13823.188 -13985.525 -13985.525 314.05331 314.05331 48532.003 48532.003 1153.5528 1153.5528 8000 -13825.612 -13825.612 -13982.701 -13982.701 303.89987 303.89987 48617.567 48617.567 -728.20705 -728.20705 Loop time of 24.462 on 1 procs for 1000 steps with 4000 atoms Performance: 3.532 ns/day, 6.795 hours/ns, 40.880 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.001 | 24.001 | 24.001 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092654 | 0.092654 | 0.092654 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30702 | 0.30702 | 0.30702 | 0.0 | 1.26 Other | | 0.06113 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621126 ave 621126 max 621126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621126 Ave neighs/atom = 155.281 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.038031518445, Press = 6.86705018222862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13825.612 -13825.612 -13982.701 -13982.701 303.89987 303.89987 48617.567 48617.567 -728.20705 -728.20705 9000 -13825.55 -13825.55 -13989.851 -13989.851 317.85176 317.85176 48556.551 48556.551 -445.15787 -445.15787 Loop time of 24.3715 on 1 procs for 1000 steps with 4000 atoms Performance: 3.545 ns/day, 6.770 hours/ns, 41.031 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.851 | 23.851 | 23.851 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11302 | 0.11302 | 0.11302 | 0.0 | 0.46 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.30644 | 0.30644 | 0.30644 | 0.0 | 1.26 Other | | 0.1011 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619516 ave 619516 max 619516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619516 Ave neighs/atom = 154.879 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.342866840711, Press = -4.61380723219145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13825.55 -13825.55 -13989.851 -13989.851 317.85176 317.85176 48556.551 48556.551 -445.15787 -445.15787 10000 -13826.725 -13826.725 -13989.443 -13989.443 314.78806 314.78806 48531.845 48531.845 504.44967 504.44967 Loop time of 24.4046 on 1 procs for 1000 steps with 4000 atoms Performance: 3.540 ns/day, 6.779 hours/ns, 40.976 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.839 | 23.839 | 23.839 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11321 | 0.11321 | 0.11321 | 0.0 | 0.46 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.36989 | 0.36989 | 0.36989 | 0.0 | 1.52 Other | | 0.08192 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 620348 ave 620348 max 620348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620348 Ave neighs/atom = 155.087 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.341114727126, Press = -9.19866718146898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13826.725 -13826.725 -13989.443 -13989.443 314.78806 314.78806 48531.845 48531.845 504.44967 504.44967 11000 -13822.329 -13822.329 -13981.373 -13981.373 307.68076 307.68076 48613.956 48613.956 -656.92688 -656.92688 Loop time of 24.2764 on 1 procs for 1000 steps with 4000 atoms Performance: 3.559 ns/day, 6.743 hours/ns, 41.192 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.683 | 23.683 | 23.683 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13248 | 0.13248 | 0.13248 | 0.0 | 0.55 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43972 | 0.43972 | 0.43972 | 0.0 | 1.81 Other | | 0.02081 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621346 ave 621346 max 621346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621346 Ave neighs/atom = 155.337 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.223069456529, Press = -4.43204421279185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13822.329 -13822.329 -13981.373 -13981.373 307.68076 307.68076 48613.956 48613.956 -656.92688 -656.92688 12000 -13827.153 -13827.153 -13987.455 -13987.455 310.11414 310.11414 48596.137 48596.137 -1291.2898 -1291.2898 Loop time of 24.2954 on 1 procs for 1000 steps with 4000 atoms Performance: 3.556 ns/day, 6.749 hours/ns, 41.160 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.745 | 23.745 | 23.745 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13266 | 0.13266 | 0.13266 | 0.0 | 0.55 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.32672 | 0.32672 | 0.32672 | 0.0 | 1.34 Other | | 0.09086 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619154 ave 619154 max 619154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619154 Ave neighs/atom = 154.788 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.251088204973, Press = -12.1918210115186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13827.153 -13827.153 -13987.455 -13987.455 310.11414 310.11414 48596.137 48596.137 -1291.2898 -1291.2898 13000 -13820.253 -13820.253 -13984.351 -13984.351 317.45771 317.45771 48558.535 48558.535 349.67933 349.67933 Loop time of 25.4075 on 1 procs for 1000 steps with 4000 atoms Performance: 3.401 ns/day, 7.058 hours/ns, 39.358 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.917 | 24.917 | 24.917 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13288 | 0.13288 | 0.13288 | 0.0 | 0.52 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33681 | 0.33681 | 0.33681 | 0.0 | 1.33 Other | | 0.02114 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619358 ave 619358 max 619358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619358 Ave neighs/atom = 154.839 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.300809641472, Press = -8.61085565297068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13820.253 -13820.253 -13984.351 -13984.351 317.45771 317.45771 48558.535 48558.535 349.67933 349.67933 14000 -13821.667 -13821.667 -13984.345 -13984.345 314.71223 314.71223 48523.746 48523.746 1674.9196 1674.9196 Loop time of 29.5622 on 1 procs for 1000 steps with 4000 atoms Performance: 2.923 ns/day, 8.212 hours/ns, 33.827 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.938 | 28.938 | 28.938 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17336 | 0.17336 | 0.17336 | 0.0 | 0.59 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38959 | 0.38959 | 0.38959 | 0.0 | 1.32 Other | | 0.06162 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 620830 ave 620830 max 620830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620830 Ave neighs/atom = 155.208 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.301337948325, Press = -3.59284292333508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13821.667 -13821.667 -13984.345 -13984.345 314.71223 314.71223 48523.746 48523.746 1674.9196 1674.9196 15000 -13826.208 -13826.208 -13986.307 -13986.307 309.7215 309.7215 48552.379 48552.379 260.7896 260.7896 Loop time of 30.8583 on 1 procs for 1000 steps with 4000 atoms Performance: 2.800 ns/day, 8.572 hours/ns, 32.406 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.084 | 30.084 | 30.084 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15315 | 0.15315 | 0.15315 | 0.0 | 0.50 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.5394 | 0.5394 | 0.5394 | 0.0 | 1.75 Other | | 0.08126 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621714 ave 621714 max 621714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621714 Ave neighs/atom = 155.429 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.168360472511, Press = 0.821636082378855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13826.208 -13826.208 -13986.307 -13986.307 309.7215 309.7215 48552.379 48552.379 260.7896 260.7896 16000 -13823.822 -13823.822 -13987.117 -13987.117 315.90504 315.90504 48519.392 48519.392 1141.8066 1141.8066 Loop time of 34.7172 on 1 procs for 1000 steps with 4000 atoms Performance: 2.489 ns/day, 9.644 hours/ns, 28.804 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.097 | 34.097 | 34.097 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19364 | 0.19364 | 0.19364 | 0.0 | 0.56 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40558 | 0.40558 | 0.40558 | 0.0 | 1.17 Other | | 0.02122 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 620664 ave 620664 max 620664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620664 Ave neighs/atom = 155.166 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.153707909123, Press = 2.69753994857833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13823.822 -13823.822 -13987.117 -13987.117 315.90504 315.90504 48519.392 48519.392 1141.8066 1141.8066 17000 -13820.184 -13820.184 -13981.253 -13981.253 311.59776 311.59776 48621.193 48621.193 -768.02849 -768.02849 Loop time of 31.9144 on 1 procs for 1000 steps with 4000 atoms Performance: 2.707 ns/day, 8.865 hours/ns, 31.334 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.306 | 31.306 | 31.306 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16332 | 0.16332 | 0.16332 | 0.0 | 0.51 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42445 | 0.42445 | 0.42445 | 0.0 | 1.33 Other | | 0.02101 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621276 ave 621276 max 621276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621276 Ave neighs/atom = 155.319 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.157713641248, Press = 1.89345512003928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13820.184 -13820.184 -13981.253 -13981.253 311.59776 311.59776 48621.193 48621.193 -768.02849 -768.02849 18000 -13832.062 -13832.062 -13990.72 -13990.72 306.93489 306.93489 48544.659 48544.659 -364.09901 -364.09901 Loop time of 34.616 on 1 procs for 1000 steps with 4000 atoms Performance: 2.496 ns/day, 9.616 hours/ns, 28.888 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.977 | 33.977 | 33.977 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19295 | 0.19295 | 0.19295 | 0.0 | 0.56 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38461 | 0.38461 | 0.38461 | 0.0 | 1.11 Other | | 0.06091 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619354 ave 619354 max 619354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619354 Ave neighs/atom = 154.839 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.110482867013, Press = 1.92669258078214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13832.062 -13832.062 -13990.72 -13990.72 306.93489 306.93489 48544.659 48544.659 -364.09901 -364.09901 19000 -13822.083 -13822.083 -13981.864 -13981.864 309.10776 309.10776 48606.683 48606.683 -260.40313 -260.40313 Loop time of 33.3049 on 1 procs for 1000 steps with 4000 atoms Performance: 2.594 ns/day, 9.251 hours/ns, 30.026 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.684 | 32.684 | 32.684 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15375 | 0.15375 | 0.15375 | 0.0 | 0.46 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38529 | 0.38529 | 0.38529 | 0.0 | 1.16 Other | | 0.08167 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 620856 ave 620856 max 620856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620856 Ave neighs/atom = 155.214 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.986805788992, Press = -0.268393732788525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13822.083 -13822.083 -13981.864 -13981.864 309.10776 309.10776 48606.683 48606.683 -260.40313 -260.40313 20000 -13827.707 -13827.707 -13988.846 -13988.846 311.73459 311.73459 48575.864 48575.864 -753.88545 -753.88545 Loop time of 32.1013 on 1 procs for 1000 steps with 4000 atoms Performance: 2.691 ns/day, 8.917 hours/ns, 31.151 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.36 | 31.36 | 31.36 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27357 | 0.27357 | 0.27357 | 0.0 | 0.85 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39599 | 0.39599 | 0.39599 | 0.0 | 1.23 Other | | 0.0715 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619498 ave 619498 max 619498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619498 Ave neighs/atom = 154.875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.946813108579, Press = -2.78401215669467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13827.707 -13827.707 -13988.846 -13988.846 311.73459 311.73459 48575.864 48575.864 -753.88545 -753.88545 21000 -13824.512 -13824.512 -13984.656 -13984.656 309.81012 309.81012 48596.232 48596.232 -610.59293 -610.59293 Loop time of 30.4986 on 1 procs for 1000 steps with 4000 atoms Performance: 2.833 ns/day, 8.472 hours/ns, 32.788 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.97 | 29.97 | 29.97 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052889 | 0.052889 | 0.052889 | 0.0 | 0.17 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.41421 | 0.41421 | 0.41421 | 0.0 | 1.36 Other | | 0.0611 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 620046 ave 620046 max 620046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620046 Ave neighs/atom = 155.012 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.909601781586, Press = -1.05538039948718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13824.512 -13824.512 -13984.656 -13984.656 309.81012 309.81012 48596.232 48596.232 -610.59293 -610.59293 22000 -13822.32 -13822.32 -13984.375 -13984.375 313.50554 313.50554 48599.672 48599.672 -617.63777 -617.63777 Loop time of 29.5537 on 1 procs for 1000 steps with 4000 atoms Performance: 2.923 ns/day, 8.209 hours/ns, 33.837 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.082 | 29.082 | 29.082 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073124 | 0.073124 | 0.073124 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37771 | 0.37771 | 0.37771 | 0.0 | 1.28 Other | | 0.02102 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619804 ave 619804 max 619804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619804 Ave neighs/atom = 154.951 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.824071740449, Press = -0.391501467162992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13822.32 -13822.32 -13984.375 -13984.375 313.50554 313.50554 48599.672 48599.672 -617.63777 -617.63777 23000 -13828.295 -13828.295 -13987.253 -13987.253 307.51532 307.51532 48543.801 48543.801 230.01538 230.01538 Loop time of 29.1758 on 1 procs for 1000 steps with 4000 atoms Performance: 2.961 ns/day, 8.104 hours/ns, 34.275 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.626 | 28.626 | 28.626 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093419 | 0.093419 | 0.093419 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43506 | 0.43506 | 0.43506 | 0.0 | 1.49 Other | | 0.02109 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619822 ave 619822 max 619822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619822 Ave neighs/atom = 154.956 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.866102438967, Press = 0.694830146396344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13828.295 -13828.295 -13987.253 -13987.253 307.51532 307.51532 48543.801 48543.801 230.01538 230.01538 24000 -13822.082 -13822.082 -13982.587 -13982.587 310.50737 310.50737 48639.142 48639.142 -1319.6478 -1319.6478 Loop time of 29.3739 on 1 procs for 1000 steps with 4000 atoms Performance: 2.941 ns/day, 8.159 hours/ns, 34.044 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.773 | 28.773 | 28.773 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077491 | 0.077491 | 0.077491 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.50234 | 0.50234 | 0.50234 | 0.0 | 1.71 Other | | 0.02131 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 620576 ave 620576 max 620576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620576 Ave neighs/atom = 155.144 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.890792784664, Press = -1.49386631519907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13822.082 -13822.082 -13982.587 -13982.587 310.50737 310.50737 48639.142 48639.142 -1319.6478 -1319.6478 25000 -13825.689 -13825.689 -13987.45 -13987.45 312.93826 312.93826 48539.954 48539.954 423.10995 423.10995 Loop time of 26.6238 on 1 procs for 1000 steps with 4000 atoms Performance: 3.245 ns/day, 7.396 hours/ns, 37.560 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.142 | 26.142 | 26.142 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073576 | 0.073576 | 0.073576 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38688 | 0.38688 | 0.38688 | 0.0 | 1.45 Other | | 0.02122 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618772 ave 618772 max 618772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618772 Ave neighs/atom = 154.693 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.793172005909, Press = -1.37274588639782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13825.689 -13825.689 -13987.45 -13987.45 312.93826 312.93826 48539.954 48539.954 423.10995 423.10995 26000 -13824.479 -13824.479 -13985.527 -13985.527 311.55735 311.55735 48618.593 48618.593 -1281.4893 -1281.4893 Loop time of 24.5942 on 1 procs for 1000 steps with 4000 atoms Performance: 3.513 ns/day, 6.832 hours/ns, 40.660 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.192 | 24.192 | 24.192 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1349 | 0.1349 | 0.1349 | 0.0 | 0.55 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.24619 | 0.24619 | 0.24619 | 0.0 | 1.00 Other | | 0.02108 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 620902 ave 620902 max 620902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620902 Ave neighs/atom = 155.226 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.757115836474, Press = -0.344069626427585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13824.479 -13824.479 -13985.527 -13985.527 311.55735 311.55735 48618.593 48618.593 -1281.4893 -1281.4893 27000 -13830.329 -13830.329 -13989.972 -13989.972 308.84011 308.84011 48526.168 48526.168 196.62698 196.62698 Loop time of 24.5971 on 1 procs for 1000 steps with 4000 atoms Performance: 3.513 ns/day, 6.833 hours/ns, 40.655 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.896 | 23.896 | 23.896 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17322 | 0.17322 | 0.17322 | 0.0 | 0.70 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.47681 | 0.47681 | 0.47681 | 0.0 | 1.94 Other | | 0.05109 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619058 ave 619058 max 619058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619058 Ave neighs/atom = 154.764 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.782174546521, Press = 0.321018920363878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13830.329 -13830.329 -13989.972 -13989.972 308.84011 308.84011 48526.168 48526.168 196.62698 196.62698 28000 -13824.18 -13824.18 -13986.465 -13986.465 313.95182 313.95182 48531.733 48531.733 821.20811 821.20811 Loop time of 20.0732 on 1 procs for 1000 steps with 4000 atoms Performance: 4.304 ns/day, 5.576 hours/ns, 49.818 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.67 | 19.67 | 19.67 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094034 | 0.094034 | 0.094034 | 0.0 | 0.47 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.28811 | 0.28811 | 0.28811 | 0.0 | 1.44 Other | | 0.02099 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621036 ave 621036 max 621036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621036 Ave neighs/atom = 155.259 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.739638512134, Press = -2.06406690444546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13824.18 -13824.18 -13986.465 -13986.465 313.95182 313.95182 48531.733 48531.733 821.20811 821.20811 29000 -13825.018 -13825.018 -13985.742 -13985.742 310.93208 310.93208 48517.074 48517.074 1517.2426 1517.2426 Loop time of 22.4229 on 1 procs for 1000 steps with 4000 atoms Performance: 3.853 ns/day, 6.229 hours/ns, 44.597 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.103 | 22.103 | 22.103 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053334 | 0.053334 | 0.053334 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24571 | 0.24571 | 0.24571 | 0.0 | 1.10 Other | | 0.02109 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621340 ave 621340 max 621340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621340 Ave neighs/atom = 155.335 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.765527614961, Press = -2.13565879609574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13825.018 -13825.018 -13985.742 -13985.742 310.93208 310.93208 48517.074 48517.074 1517.2426 1517.2426 30000 -13826.939 -13826.939 -13989.176 -13989.176 313.85765 313.85765 48478.957 48478.957 1700.5997 1700.5997 Loop time of 21.3409 on 1 procs for 1000 steps with 4000 atoms Performance: 4.049 ns/day, 5.928 hours/ns, 46.858 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.962 | 20.962 | 20.962 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092868 | 0.092868 | 0.092868 | 0.0 | 0.44 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.26528 | 0.26528 | 0.26528 | 0.0 | 1.24 Other | | 0.02103 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621668 ave 621668 max 621668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621668 Ave neighs/atom = 155.417 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.695862698306, Press = -0.310948905744012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13826.939 -13826.939 -13989.176 -13989.176 313.85765 313.85765 48478.957 48478.957 1700.5997 1700.5997 31000 -13819.393 -13819.393 -13982.352 -13982.352 315.25485 315.25485 48564.972 48564.972 495.24091 495.24091 Loop time of 20.7489 on 1 procs for 1000 steps with 4000 atoms Performance: 4.164 ns/day, 5.764 hours/ns, 48.195 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.367 | 20.367 | 20.367 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093503 | 0.093503 | 0.093503 | 0.0 | 0.45 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.26684 | 0.26684 | 0.26684 | 0.0 | 1.29 Other | | 0.02138 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 622384 ave 622384 max 622384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622384 Ave neighs/atom = 155.596 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.720809231485, Press = 0.421077476000483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13819.393 -13819.393 -13982.352 -13982.352 315.25485 315.25485 48564.972 48564.972 495.24091 495.24091 32000 -13827.925 -13827.925 -13988.822 -13988.822 311.26607 311.26607 48537.727 48537.727 467.80862 467.80862 Loop time of 19.8315 on 1 procs for 1000 steps with 4000 atoms Performance: 4.357 ns/day, 5.509 hours/ns, 50.425 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.44 | 19.44 | 19.44 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093615 | 0.093615 | 0.093615 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27682 | 0.27682 | 0.27682 | 0.0 | 1.40 Other | | 0.02098 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 620376 ave 620376 max 620376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620376 Ave neighs/atom = 155.094 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.742820289901, Press = 0.612792077325203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13827.925 -13827.925 -13988.822 -13988.822 311.26607 311.26607 48537.727 48537.727 467.80862 467.80862 33000 -13821.55 -13821.55 -13984.508 -13984.508 315.25327 315.25327 48547.755 48547.755 783.73577 783.73577 Loop time of 23.3427 on 1 procs for 1000 steps with 4000 atoms Performance: 3.701 ns/day, 6.484 hours/ns, 42.840 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.886 | 22.886 | 22.886 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13272 | 0.13272 | 0.13272 | 0.0 | 0.57 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28298 | 0.28298 | 0.28298 | 0.0 | 1.21 Other | | 0.04099 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 620878 ave 620878 max 620878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620878 Ave neighs/atom = 155.22 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.77283931273, Press = 0.0733090211187785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13821.55 -13821.55 -13984.508 -13984.508 315.25327 315.25327 48547.755 48547.755 783.73577 783.73577 34000 -13825.96 -13825.96 -13988.809 -13988.809 315.04191 315.04191 48501.203 48501.203 1178.8259 1178.8259 Loop time of 24.4227 on 1 procs for 1000 steps with 4000 atoms Performance: 3.538 ns/day, 6.784 hours/ns, 40.945 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.876 | 23.876 | 23.876 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.162 | 0.162 | 0.162 | 0.0 | 0.66 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34414 | 0.34414 | 0.34414 | 0.0 | 1.41 Other | | 0.041 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621056 ave 621056 max 621056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621056 Ave neighs/atom = 155.264 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.823243467483, Press = 0.0271953056161178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13825.96 -13825.96 -13988.809 -13988.809 315.04191 315.04191 48501.203 48501.203 1178.8259 1178.8259 35000 -13819.366 -13819.366 -13981.551 -13981.551 313.75741 313.75741 48613.188 48613.188 -509.97027 -509.97027 Loop time of 24.2697 on 1 procs for 1000 steps with 4000 atoms Performance: 3.560 ns/day, 6.742 hours/ns, 41.204 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.833 | 23.833 | 23.833 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11315 | 0.11315 | 0.11315 | 0.0 | 0.47 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28223 | 0.28223 | 0.28223 | 0.0 | 1.16 Other | | 0.04101 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 622002 ave 622002 max 622002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622002 Ave neighs/atom = 155.5 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.874731464575, Press = 1.3943590571042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13819.366 -13819.366 -13981.551 -13981.551 313.75741 313.75741 48613.188 48613.188 -509.97027 -509.97027 36000 -13827.966 -13827.966 -13988.298 -13988.298 310.17223 310.17223 48607.788 48607.788 -1607.7872 -1607.7872 Loop time of 24.1525 on 1 procs for 1000 steps with 4000 atoms Performance: 3.577 ns/day, 6.709 hours/ns, 41.404 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.718 | 23.718 | 23.718 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13229 | 0.13229 | 0.13229 | 0.0 | 0.55 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2617 | 0.2617 | 0.2617 | 0.0 | 1.08 Other | | 0.04084 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619538 ave 619538 max 619538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619538 Ave neighs/atom = 154.885 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.91017473444, Press = 1.02009469162154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13827.966 -13827.966 -13988.298 -13988.298 310.17223 310.17223 48607.788 48607.788 -1607.7872 -1607.7872 37000 -13827.214 -13827.214 -13986.853 -13986.853 308.83313 308.83313 48598.205 48598.205 -885.273 -885.273 Loop time of 24.2329 on 1 procs for 1000 steps with 4000 atoms Performance: 3.565 ns/day, 6.731 hours/ns, 41.266 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.768 | 23.768 | 23.768 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062378 | 0.062378 | 0.062378 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38216 | 0.38216 | 0.38216 | 0.0 | 1.58 Other | | 0.02072 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619358 ave 619358 max 619358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619358 Ave neighs/atom = 154.839 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.894581528236, Press = -0.738382679639585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13827.214 -13827.214 -13986.853 -13986.853 308.83313 308.83313 48598.205 48598.205 -885.273 -885.273 38000 -13826.629 -13826.629 -13987.796 -13987.796 311.78807 311.78807 48585.049 48585.049 -938.54694 -938.54694 Loop time of 24.1736 on 1 procs for 1000 steps with 4000 atoms Performance: 3.574 ns/day, 6.715 hours/ns, 41.367 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.739 | 23.739 | 23.739 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072098 | 0.072098 | 0.072098 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3419 | 0.3419 | 0.3419 | 0.0 | 1.41 Other | | 0.02073 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619532 ave 619532 max 619532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619532 Ave neighs/atom = 154.883 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.921514093952, Press = -2.87557268006576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13826.629 -13826.629 -13987.796 -13987.796 311.78807 311.78807 48585.049 48585.049 -938.54694 -938.54694 39000 -13823.241 -13823.241 -13988.105 -13988.105 318.94057 318.94057 48559.185 48559.185 -23.878939 -23.878939 Loop time of 24.3138 on 1 procs for 1000 steps with 4000 atoms Performance: 3.554 ns/day, 6.754 hours/ns, 41.129 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.895 | 23.895 | 23.895 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13257 | 0.13257 | 0.13257 | 0.0 | 0.55 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.26556 | 0.26556 | 0.26556 | 0.0 | 1.09 Other | | 0.02094 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619572 ave 619572 max 619572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619572 Ave neighs/atom = 154.893 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.921356466452, Press = -0.860899618419515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13823.241 -13823.241 -13988.105 -13988.105 318.94057 318.94057 48559.185 48559.185 -23.878939 -23.878939 40000 -13827.978 -13827.978 -13986.969 -13986.969 307.57831 307.57831 48467.766 48467.766 2620.8374 2620.8374 Loop time of 23.5361 on 1 procs for 1000 steps with 4000 atoms Performance: 3.671 ns/day, 6.538 hours/ns, 42.488 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.018 | 23.018 | 23.018 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11267 | 0.11267 | 0.11267 | 0.0 | 0.48 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.364 | 0.364 | 0.364 | 0.0 | 1.55 Other | | 0.04095 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 620486 ave 620486 max 620486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620486 Ave neighs/atom = 155.121 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.944792814976, Press = -0.182919914195455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13827.978 -13827.978 -13986.969 -13986.969 307.57831 307.57831 48467.766 48467.766 2620.8374 2620.8374 41000 -13824.618 -13824.618 -13987.879 -13987.879 315.84058 315.84058 48574.314 48574.314 -418.30949 -418.30949 Loop time of 21.7969 on 1 procs for 1000 steps with 4000 atoms Performance: 3.964 ns/day, 6.055 hours/ns, 45.878 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.373 | 21.373 | 21.373 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081741 | 0.081741 | 0.081741 | 0.0 | 0.38 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30121 | 0.30121 | 0.30121 | 0.0 | 1.38 Other | | 0.04066 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 623106 ave 623106 max 623106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 623106 Ave neighs/atom = 155.776 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.013031987474, Press = 0.203308817384654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13824.618 -13824.618 -13987.879 -13987.879 315.84058 315.84058 48574.314 48574.314 -418.30949 -418.30949 42000 -13824.487 -13824.487 -13988.913 -13988.913 318.09187 318.09187 48540.779 48540.779 507.45829 507.45829 Loop time of 18.5205 on 1 procs for 1000 steps with 4000 atoms Performance: 4.665 ns/day, 5.145 hours/ns, 53.994 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.207 | 18.207 | 18.207 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051914 | 0.051914 | 0.051914 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24109 | 0.24109 | 0.24109 | 0.0 | 1.30 Other | | 0.02082 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619942 ave 619942 max 619942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619942 Ave neighs/atom = 154.986 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.037630231037, Press = 0.25687191351091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13824.487 -13824.487 -13988.913 -13988.913 318.09187 318.09187 48540.779 48540.779 507.45829 507.45829 43000 -13820.083 -13820.083 -13984.558 -13984.558 318.18822 318.18822 48540.784 48540.784 982.04181 982.04181 Loop time of 19.5272 on 1 procs for 1000 steps with 4000 atoms Performance: 4.425 ns/day, 5.424 hours/ns, 51.211 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.09 | 19.09 | 19.09 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084281 | 0.084281 | 0.084281 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33234 | 0.33234 | 0.33234 | 0.0 | 1.70 Other | | 0.02092 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621006 ave 621006 max 621006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621006 Ave neighs/atom = 155.251 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.039359295213, Press = -0.607156297954554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13820.083 -13820.083 -13984.558 -13984.558 318.18822 318.18822 48540.784 48540.784 982.04181 982.04181 44000 -13825.322 -13825.322 -13989.1 -13989.1 316.84035 316.84035 48525.165 48525.165 716.61445 716.61445 Loop time of 16.4161 on 1 procs for 1000 steps with 4000 atoms Performance: 5.263 ns/day, 4.560 hours/ns, 60.916 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.081 | 16.081 | 16.081 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092424 | 0.092424 | 0.092424 | 0.0 | 0.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20161 | 0.20161 | 0.20161 | 0.0 | 1.23 Other | | 0.04077 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621384 ave 621384 max 621384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621384 Ave neighs/atom = 155.346 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.018455537296, Press = 0.340791532218687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13825.322 -13825.322 -13989.1 -13989.1 316.84035 316.84035 48525.165 48525.165 716.61445 716.61445 45000 -13828.126 -13828.126 -13986.005 -13986.005 305.42643 305.42643 48575.185 48575.185 -190.20032 -190.20032 Loop time of 21.0291 on 1 procs for 1000 steps with 4000 atoms Performance: 4.109 ns/day, 5.841 hours/ns, 47.553 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.634 | 20.634 | 20.634 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05178 | 0.05178 | 0.05178 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3025 | 0.3025 | 0.3025 | 0.0 | 1.44 Other | | 0.04085 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621372 ave 621372 max 621372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621372 Ave neighs/atom = 155.343 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.977800220594, Press = 1.04804760036195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13828.126 -13828.126 -13986.005 -13986.005 305.42643 305.42643 48575.185 48575.185 -190.20032 -190.20032 46000 -13823.256 -13823.256 -13984.606 -13984.606 312.14171 312.14171 48582.846 48582.846 -287.54328 -287.54328 Loop time of 23.96 on 1 procs for 1000 steps with 4000 atoms Performance: 3.606 ns/day, 6.656 hours/ns, 41.736 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.548 | 23.548 | 23.548 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091113 | 0.091113 | 0.091113 | 0.0 | 0.38 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.2599 | 0.2599 | 0.2599 | 0.0 | 1.08 Other | | 0.06052 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 620138 ave 620138 max 620138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620138 Ave neighs/atom = 155.035 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.985194932569, Press = 1.02844333010746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13823.256 -13823.256 -13984.606 -13984.606 312.14171 312.14171 48582.846 48582.846 -287.54328 -287.54328 47000 -13823.027 -13823.027 -13984.739 -13984.739 312.84205 312.84205 48626.676 48626.676 -1221.1939 -1221.1939 Loop time of 23.8523 on 1 procs for 1000 steps with 4000 atoms Performance: 3.622 ns/day, 6.626 hours/ns, 41.925 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.42 | 23.42 | 23.42 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13123 | 0.13123 | 0.13123 | 0.0 | 0.55 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26029 | 0.26029 | 0.26029 | 0.0 | 1.09 Other | | 0.04064 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619892 ave 619892 max 619892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619892 Ave neighs/atom = 154.973 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.987468574653, Press = -0.21596074741881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13823.027 -13823.027 -13984.739 -13984.739 312.84205 312.84205 48626.676 48626.676 -1221.1939 -1221.1939 48000 -13826.382 -13826.382 -13987.31 -13987.31 311.32574 311.32574 48554.967 48554.967 156.44359 156.44359 Loop time of 24.0532 on 1 procs for 1000 steps with 4000 atoms Performance: 3.592 ns/day, 6.681 hours/ns, 41.575 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.599 | 23.599 | 23.599 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11171 | 0.11171 | 0.11171 | 0.0 | 0.46 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.32195 | 0.32195 | 0.32195 | 0.0 | 1.34 Other | | 0.02053 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618922 ave 618922 max 618922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618922 Ave neighs/atom = 154.731 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.032453178183, Press = -1.56373991897058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13826.382 -13826.382 -13987.31 -13987.31 311.32574 311.32574 48554.967 48554.967 156.44359 156.44359 49000 -13821.955 -13821.955 -13984.808 -13984.808 315.04999 315.04999 48507.079 48507.079 1957.0006 1957.0006 Loop time of 23.7503 on 1 procs for 1000 steps with 4000 atoms Performance: 3.638 ns/day, 6.597 hours/ns, 42.105 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.298 | 23.298 | 23.298 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071432 | 0.071432 | 0.071432 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34017 | 0.34017 | 0.34017 | 0.0 | 1.43 Other | | 0.04057 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 620550 ave 620550 max 620550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620550 Ave neighs/atom = 155.137 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.057363026432, Press = -1.22709828926666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13821.955 -13821.955 -13984.808 -13984.808 315.04999 315.04999 48507.079 48507.079 1957.0006 1957.0006 50000 -13821.71 -13821.71 -13988.506 -13988.506 322.67831 322.67831 48549.406 48549.406 380.27967 380.27967 Loop time of 23.9963 on 1 procs for 1000 steps with 4000 atoms Performance: 3.601 ns/day, 6.666 hours/ns, 41.673 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.444 | 23.444 | 23.444 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13137 | 0.13137 | 0.13137 | 0.0 | 0.55 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38072 | 0.38072 | 0.38072 | 0.0 | 1.59 Other | | 0.04055 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621946 ave 621946 max 621946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621946 Ave neighs/atom = 155.487 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.099145620973, Press = -0.64845969652937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13821.71 -13821.71 -13988.506 -13988.506 322.67831 322.67831 48549.406 48549.406 380.27967 380.27967 51000 -13826.452 -13826.452 -13988.221 -13988.221 312.95371 312.95371 48533.345 48533.345 446.3595 446.3595 Loop time of 23.9055 on 1 procs for 1000 steps with 4000 atoms Performance: 3.614 ns/day, 6.640 hours/ns, 41.831 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.492 | 23.492 | 23.492 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11144 | 0.11144 | 0.11144 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26156 | 0.26156 | 0.26156 | 0.0 | 1.09 Other | | 0.04061 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 620674 ave 620674 max 620674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620674 Ave neighs/atom = 155.168 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.113481030205, Press = -0.302302745811249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13826.452 -13826.452 -13988.221 -13988.221 312.95371 312.95371 48533.345 48533.345 446.3595 446.3595 52000 -13823.471 -13823.471 -13984.868 -13984.868 312.2332 312.2332 48535.316 48535.316 1117.4051 1117.4051 Loop time of 23.7822 on 1 procs for 1000 steps with 4000 atoms Performance: 3.633 ns/day, 6.606 hours/ns, 42.048 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.25 | 23.25 | 23.25 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11167 | 0.11167 | 0.11167 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34001 | 0.34001 | 0.34001 | 0.0 | 1.43 Other | | 0.08086 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621414 ave 621414 max 621414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621414 Ave neighs/atom = 155.353 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.107219803325, Press = 0.392221036619883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13823.471 -13823.471 -13984.868 -13984.868 312.2332 312.2332 48535.316 48535.316 1117.4051 1117.4051 53000 -13827.455 -13827.455 -13987.564 -13987.564 309.74114 309.74114 48574.451 48574.451 -622.60263 -622.60263 Loop time of 23.7379 on 1 procs for 1000 steps with 4000 atoms Performance: 3.640 ns/day, 6.594 hours/ns, 42.127 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.287 | 23.287 | 23.287 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11097 | 0.11097 | 0.11097 | 0.0 | 0.47 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.27995 | 0.27995 | 0.27995 | 0.0 | 1.18 Other | | 0.06026 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621098 ave 621098 max 621098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621098 Ave neighs/atom = 155.274 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.108885114701, Press = -0.200544380893268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13827.455 -13827.455 -13987.564 -13987.564 309.74114 309.74114 48574.451 48574.451 -622.60263 -622.60263 54000 -13825.628 -13825.628 -13982.558 -13982.558 303.58997 303.58997 48595.613 48595.613 -95.743908 -95.743908 Loop time of 23.7957 on 1 procs for 1000 steps with 4000 atoms Performance: 3.631 ns/day, 6.610 hours/ns, 42.024 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.383 | 23.383 | 23.383 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1111 | 0.1111 | 0.1111 | 0.0 | 0.47 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2616 | 0.2616 | 0.2616 | 0.0 | 1.10 Other | | 0.04034 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 620164 ave 620164 max 620164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620164 Ave neighs/atom = 155.041 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.094453134318, Press = -0.764314313673692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13825.628 -13825.628 -13982.558 -13982.558 303.58997 303.58997 48595.613 48595.613 -95.743908 -95.743908 55000 -13828.939 -13828.939 -13988.484 -13988.484 308.65022 308.65022 48611.067 48611.067 -1525.1329 -1525.1329 Loop time of 23.8414 on 1 procs for 1000 steps with 4000 atoms Performance: 3.624 ns/day, 6.623 hours/ns, 41.944 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.308 | 23.308 | 23.308 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13123 | 0.13123 | 0.13123 | 0.0 | 0.55 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32032 | 0.32032 | 0.32032 | 0.0 | 1.34 Other | | 0.08167 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619626 ave 619626 max 619626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619626 Ave neighs/atom = 154.906 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.06488735999, Press = -1.61643409573706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13828.939 -13828.939 -13988.484 -13988.484 308.65022 308.65022 48611.067 48611.067 -1525.1329 -1525.1329 56000 -13822.603 -13822.603 -13982.687 -13982.687 309.69343 309.69343 48581.822 48581.822 227.13112 227.13112 Loop time of 24.0401 on 1 procs for 1000 steps with 4000 atoms Performance: 3.594 ns/day, 6.678 hours/ns, 41.597 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.525 | 23.525 | 23.525 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15204 | 0.15204 | 0.15204 | 0.0 | 0.63 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.32194 | 0.32194 | 0.32194 | 0.0 | 1.34 Other | | 0.04065 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619144 ave 619144 max 619144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619144 Ave neighs/atom = 154.786 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.081387726196, Press = 0.212016380007461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13822.603 -13822.603 -13982.687 -13982.687 309.69343 309.69343 48581.822 48581.822 227.13112 227.13112 57000 -13828.963 -13828.963 -13990.267 -13990.267 312.05352 312.05352 48534.636 48534.636 278.69823 278.69823 Loop time of 23.955 on 1 procs for 1000 steps with 4000 atoms Performance: 3.607 ns/day, 6.654 hours/ns, 41.745 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.522 | 23.522 | 23.522 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071613 | 0.071613 | 0.071613 | 0.0 | 0.30 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.32088 | 0.32088 | 0.32088 | 0.0 | 1.34 Other | | 0.04072 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 620196 ave 620196 max 620196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620196 Ave neighs/atom = 155.049 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.044528779506, Press = -0.944723918227918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13828.963 -13828.963 -13990.267 -13990.267 312.05352 312.05352 48534.636 48534.636 278.69823 278.69823 58000 -13824.16 -13824.16 -13982.58 -13982.58 306.47429 306.47429 48604.293 48604.293 -368.25364 -368.25364 Loop time of 24.0422 on 1 procs for 1000 steps with 4000 atoms Performance: 3.594 ns/day, 6.678 hours/ns, 41.594 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.629 | 23.629 | 23.629 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071728 | 0.071728 | 0.071728 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30112 | 0.30112 | 0.30112 | 0.0 | 1.25 Other | | 0.04071 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621064 ave 621064 max 621064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621064 Ave neighs/atom = 155.266 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.035292036421, Press = -0.536761058637478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13824.16 -13824.16 -13982.58 -13982.58 306.47429 306.47429 48604.293 48604.293 -368.25364 -368.25364 59000 -13830.2 -13830.2 -13986.661 -13986.661 302.68333 302.68333 48594.538 48594.538 -922.8516 -922.8516 Loop time of 22.6445 on 1 procs for 1000 steps with 4000 atoms Performance: 3.816 ns/day, 6.290 hours/ns, 44.161 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.171 | 22.171 | 22.171 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091316 | 0.091316 | 0.091316 | 0.0 | 0.40 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36105 | 0.36105 | 0.36105 | 0.0 | 1.59 Other | | 0.02061 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619512 ave 619512 max 619512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619512 Ave neighs/atom = 154.878 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.004275225125, Press = -0.542364306694821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13830.2 -13830.2 -13986.661 -13986.661 302.68333 302.68333 48594.538 48594.538 -922.8516 -922.8516 60000 -13824.961 -13824.961 -13984.243 -13984.243 308.14154 308.14154 48600.72 48600.72 -293.04737 -293.04737 Loop time of 23.8013 on 1 procs for 1000 steps with 4000 atoms Performance: 3.630 ns/day, 6.611 hours/ns, 42.015 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.391 | 23.391 | 23.391 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070657 | 0.070657 | 0.070657 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25873 | 0.25873 | 0.25873 | 0.0 | 1.09 Other | | 0.08044 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619852 ave 619852 max 619852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619852 Ave neighs/atom = 154.963 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.97558242306, Press = -0.311444912365453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13824.961 -13824.961 -13984.243 -13984.243 308.14154 308.14154 48600.72 48600.72 -293.04737 -293.04737 61000 -13824.37 -13824.37 -13988.813 -13988.813 318.12579 318.12579 48556.731 48556.731 -157.8323 -157.8323 Loop time of 23.104 on 1 procs for 1000 steps with 4000 atoms Performance: 3.740 ns/day, 6.418 hours/ns, 43.282 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.614 | 22.614 | 22.614 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11085 | 0.11085 | 0.11085 | 0.0 | 0.48 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.35874 | 0.35874 | 0.35874 | 0.0 | 1.55 Other | | 0.02062 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619974 ave 619974 max 619974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619974 Ave neighs/atom = 154.994 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.971407932477, Press = 0.211382919430151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13824.37 -13824.37 -13988.813 -13988.813 318.12579 318.12579 48556.731 48556.731 -157.8323 -157.8323 62000 -13822.127 -13822.127 -13984.972 -13984.972 315.03544 315.03544 48665.321 48665.321 -2444.1366 -2444.1366 Loop time of 22.6059 on 1 procs for 1000 steps with 4000 atoms Performance: 3.822 ns/day, 6.279 hours/ns, 44.236 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.177 | 22.177 | 22.177 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090544 | 0.090544 | 0.090544 | 0.0 | 0.40 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29824 | 0.29824 | 0.29824 | 0.0 | 1.32 Other | | 0.04034 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 620570 ave 620570 max 620570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620570 Ave neighs/atom = 155.143 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.949758621221, Press = 0.390970584548122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13822.127 -13822.127 -13984.972 -13984.972 315.03544 315.03544 48665.321 48665.321 -2444.1366 -2444.1366 63000 -13823.978 -13823.978 -13984.37 -13984.37 310.29004 310.29004 48567.114 48567.114 131.33541 131.33541 Loop time of 23.1126 on 1 procs for 1000 steps with 4000 atoms Performance: 3.738 ns/day, 6.420 hours/ns, 43.266 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.638 | 22.638 | 22.638 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091892 | 0.091892 | 0.091892 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3216 | 0.3216 | 0.3216 | 0.0 | 1.39 Other | | 0.06106 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618266 ave 618266 max 618266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618266 Ave neighs/atom = 154.566 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 48564.1954058702 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0