# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.614959037303926*${_u_distance} variable latticeconst_converted equal 3.614959037303926*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61495903730393 Lattice spacing in x,y,z = 3.61496 3.61496 3.61496 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.1496 36.1496 36.1496) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000488997 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_ZhouJohnsonWadley_2004_Cu__MO_127245782811_005 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 47240.0274640107 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47240.0274640107/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47240.0274640107/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47240.0274640107/(1*1*${_u_distance}) variable V0_metal equal 47240.0274640107/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47240.0274640107*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47240.0274640107 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 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 -14008.446 -14008.446 -14159.979 -14159.979 293.15 293.15 47240.027 47240.027 3444.5522 3444.5522 1000 -13835.776 -13835.776 -13992.214 -13992.214 302.63961 302.63961 48630.162 48630.162 -2809.4405 -2809.4405 Loop time of 24.4953 on 1 procs for 1000 steps with 4000 atoms Performance: 3.527 ns/day, 6.804 hours/ns, 40.824 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 | 23.98 | 23.98 | 23.98 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092403 | 0.092403 | 0.092403 | 0.0 | 0.38 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.38217 | 0.38217 | 0.38217 | 0.0 | 1.56 Other | | 0.0411 | | | 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: 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13835.776 -13835.776 -13992.214 -13992.214 302.63961 302.63961 48630.162 48630.162 -2809.4405 -2809.4405 2000 -13853.711 -13853.711 -14001.056 -14001.056 285.04778 285.04778 48468.657 48468.657 -403.63759 -403.63759 Loop time of 24.114 on 1 procs for 1000 steps with 4000 atoms Performance: 3.583 ns/day, 6.698 hours/ns, 41.470 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.708 | 23.708 | 23.708 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072472 | 0.072472 | 0.072472 | 0.0 | 0.30 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.31263 | 0.31263 | 0.31263 | 0.0 | 1.30 Other | | 0.02126 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618964 ave 618964 max 618964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618964 Ave neighs/atom = 154.741 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13853.711 -13853.711 -14001.056 -14001.056 285.04778 285.04778 48468.657 48468.657 -403.63759 -403.63759 3000 -13843.376 -13843.376 -13997.188 -13997.188 297.55926 297.55926 48507.38 48507.38 -459.12183 -459.12183 Loop time of 24.384 on 1 procs for 1000 steps with 4000 atoms Performance: 3.543 ns/day, 6.773 hours/ns, 41.010 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.824 | 23.824 | 23.824 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1128 | 0.1128 | 0.1128 | 0.0 | 0.46 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.38572 | 0.38572 | 0.38572 | 0.0 | 1.58 Other | | 0.06123 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 622040 ave 622040 max 622040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622040 Ave neighs/atom = 155.51 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13843.376 -13843.376 -13997.188 -13997.188 297.55926 297.55926 48507.38 48507.38 -459.12183 -459.12183 4000 -13849.312 -13849.312 -13998.106 -13998.106 287.85198 287.85198 48536.192 48536.192 -1563.0217 -1563.0217 Loop time of 24.6182 on 1 procs for 1000 steps with 4000 atoms Performance: 3.510 ns/day, 6.838 hours/ns, 40.620 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.125 | 24.125 | 24.125 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12332 | 0.12332 | 0.12332 | 0.0 | 0.50 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.30791 | 0.30791 | 0.30791 | 0.0 | 1.25 Other | | 0.06153 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621462 ave 621462 max 621462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621462 Ave neighs/atom = 155.365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13849.312 -13849.312 -13998.106 -13998.106 287.85198 287.85198 48536.192 48536.192 -1563.0217 -1563.0217 5000 -13845.068 -13845.068 -13996.749 -13996.749 293.43754 293.43754 48463.407 48463.407 720.12791 720.12791 Loop time of 24.5336 on 1 procs for 1000 steps with 4000 atoms Performance: 3.522 ns/day, 6.815 hours/ns, 40.760 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.971 | 23.971 | 23.971 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053039 | 0.053039 | 0.053039 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.4877 | 0.4877 | 0.4877 | 0.0 | 1.99 Other | | 0.02147 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 620660 ave 620660 max 620660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620660 Ave neighs/atom = 155.165 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.711737139764, Press = -68.006618618569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13845.068 -13845.068 -13996.749 -13996.749 293.43754 293.43754 48463.407 48463.407 720.12791 720.12791 6000 -13849.331 -13849.331 -13998.777 -13998.777 289.11344 289.11344 48475.205 48475.205 -113.90687 -113.90687 Loop time of 24.0417 on 1 procs for 1000 steps with 4000 atoms Performance: 3.594 ns/day, 6.678 hours/ns, 41.594 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.587 | 23.587 | 23.587 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072446 | 0.072446 | 0.072446 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34109 | 0.34109 | 0.34109 | 0.0 | 1.42 Other | | 0.04129 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 622404 ave 622404 max 622404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622404 Ave neighs/atom = 155.601 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.862780029453, Press = -35.4543431650747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13849.331 -13849.331 -13998.777 -13998.777 289.11344 289.11344 48475.205 48475.205 -113.90687 -113.90687 7000 -13844.091 -13844.091 -13994.446 -13994.446 290.87159 290.87159 48480.126 48480.126 568.42901 568.42901 Loop time of 23.7983 on 1 procs for 1000 steps with 4000 atoms Performance: 3.631 ns/day, 6.611 hours/ns, 42.020 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.325 | 23.325 | 23.325 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11391 | 0.11391 | 0.11391 | 0.0 | 0.48 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.31781 | 0.31781 | 0.31781 | 0.0 | 1.34 Other | | 0.0414 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 622280 ave 622280 max 622280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622280 Ave neighs/atom = 155.57 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.180410067898, Press = 7.34135433129597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13844.091 -13844.091 -13994.446 -13994.446 290.87159 290.87159 48480.126 48480.126 568.42901 568.42901 8000 -13849.404 -13849.404 -14000.487 -14000.487 292.28179 292.28179 48519.469 48519.469 -1502.0692 -1502.0692 Loop time of 23.5022 on 1 procs for 1000 steps with 4000 atoms Performance: 3.676 ns/day, 6.528 hours/ns, 42.549 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.02 | 23.02 | 23.02 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13307 | 0.13307 | 0.13307 | 0.0 | 0.57 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32782 | 0.32782 | 0.32782 | 0.0 | 1.39 Other | | 0.02123 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 622190 ave 622190 max 622190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622190 Ave neighs/atom = 155.548 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.06038801615, Press = -7.60555852924496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13849.404 -13849.404 -14000.487 -14000.487 292.28179 292.28179 48519.469 48519.469 -1502.0692 -1502.0692 9000 -13844.218 -13844.218 -13998.505 -13998.505 298.47826 298.47826 48447.736 48447.736 1043.8696 1043.8696 Loop time of 21.9211 on 1 procs for 1000 steps with 4000 atoms Performance: 3.941 ns/day, 6.089 hours/ns, 45.618 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.559 | 21.559 | 21.559 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072965 | 0.072965 | 0.072965 | 0.0 | 0.33 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24757 | 0.24757 | 0.24757 | 0.0 | 1.13 Other | | 0.04116 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 620942 ave 620942 max 620942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620942 Ave neighs/atom = 155.236 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.396956275592, Press = -0.971657621711239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13844.218 -13844.218 -13998.505 -13998.505 298.47826 298.47826 48447.736 48447.736 1043.8696 1043.8696 10000 -13843.701 -13843.701 -13995.919 -13995.919 294.47548 294.47548 48492.351 48492.351 81.46887 81.46887 Loop time of 21.3112 on 1 procs for 1000 steps with 4000 atoms Performance: 4.054 ns/day, 5.920 hours/ns, 46.924 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.997 | 20.997 | 20.997 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066243 | 0.066243 | 0.066243 | 0.0 | 0.31 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.22687 | 0.22687 | 0.22687 | 0.0 | 1.06 Other | | 0.02122 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 622624 ave 622624 max 622624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622624 Ave neighs/atom = 155.656 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.284921322902, Press = 2.26744209428894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13843.701 -13843.701 -13995.919 -13995.919 294.47548 294.47548 48492.351 48492.351 81.46887 81.46887 11000 -13850.262 -13850.262 -14001.502 -14001.502 292.58332 292.58332 48542.103 48542.103 -2308.4704 -2308.4704 Loop time of 17.1476 on 1 procs for 1000 steps with 4000 atoms Performance: 5.039 ns/day, 4.763 hours/ns, 58.317 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.808 | 16.808 | 16.808 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052504 | 0.052504 | 0.052504 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.2658 | 0.2658 | 0.2658 | 0.0 | 1.55 Other | | 0.02118 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 622006 ave 622006 max 622006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622006 Ave neighs/atom = 155.501 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134355896536, Press = 1.65544447793287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13850.262 -13850.262 -14001.502 -14001.502 292.58332 292.58332 48542.103 48542.103 -2308.4704 -2308.4704 12000 -13847.159 -13847.159 -14000.437 -14000.437 296.5256 296.5256 48572.184 48572.184 -2687.9603 -2687.9603 Loop time of 19.864 on 1 procs for 1000 steps with 4000 atoms Performance: 4.350 ns/day, 5.518 hours/ns, 50.342 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.455 | 19.455 | 19.455 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1124 | 0.1124 | 0.1124 | 0.0 | 0.57 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.24517 | 0.24517 | 0.24517 | 0.0 | 1.23 Other | | 0.05114 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 620456 ave 620456 max 620456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620456 Ave neighs/atom = 155.114 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.073363565885, Press = -9.57716487379208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13847.159 -13847.159 -14000.437 -14000.437 296.5256 296.5256 48572.184 48572.184 -2687.9603 -2687.9603 13000 -13848.944 -13848.944 -14000.05 -14000.05 292.32532 292.32532 48450.34 48450.34 361.3789 361.3789 Loop time of 16.6571 on 1 procs for 1000 steps with 4000 atoms Performance: 5.187 ns/day, 4.627 hours/ns, 60.034 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.353 | 16.353 | 16.353 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052957 | 0.052957 | 0.052957 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.23007 | 0.23007 | 0.23007 | 0.0 | 1.38 Other | | 0.02136 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619716 ave 619716 max 619716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619716 Ave neighs/atom = 154.929 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.939388268421, Press = -1.43593759131737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13848.944 -13848.944 -14000.05 -14000.05 292.32532 292.32532 48450.34 48450.34 361.3789 361.3789 14000 -13847.319 -13847.319 -13996.956 -13996.956 289.48287 289.48287 48455.102 48455.102 1051.0785 1051.0785 Loop time of 16.0169 on 1 procs for 1000 steps with 4000 atoms Performance: 5.394 ns/day, 4.449 hours/ns, 62.434 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.738 | 15.738 | 15.738 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092345 | 0.092345 | 0.092345 | 0.0 | 0.58 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16578 | 0.16578 | 0.16578 | 0.0 | 1.04 Other | | 0.021 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 622822 ave 622822 max 622822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622822 Ave neighs/atom = 155.706 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.888143649056, Press = -0.561224171120003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13847.319 -13847.319 -13996.956 -13996.956 289.48287 289.48287 48455.102 48455.102 1051.0785 1051.0785 15000 -13849.603 -13849.603 -14000.674 -14000.674 292.25644 292.25644 48493.524 48493.524 -732.5771 -732.5771 Loop time of 17.6581 on 1 procs for 1000 steps with 4000 atoms Performance: 4.893 ns/day, 4.905 hours/ns, 56.631 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.298 | 17.298 | 17.298 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1131 | 0.1131 | 0.1131 | 0.0 | 0.64 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22589 | 0.22589 | 0.22589 | 0.0 | 1.28 Other | | 0.02118 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 622950 ave 622950 max 622950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622950 Ave neighs/atom = 155.738 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.743326565567, Press = -1.851996314734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13849.603 -13849.603 -14000.674 -14000.674 292.25644 292.25644 48493.524 48493.524 -732.5771 -732.5771 16000 -13846.637 -13846.637 -13996.453 -13996.453 289.8297 289.8297 48508.836 48508.836 -525.92455 -525.92455 Loop time of 16.3274 on 1 procs for 1000 steps with 4000 atoms Performance: 5.292 ns/day, 4.535 hours/ns, 61.247 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.982 | 15.982 | 15.982 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073702 | 0.073702 | 0.073702 | 0.0 | 0.45 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25011 | 0.25011 | 0.25011 | 0.0 | 1.53 Other | | 0.02131 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 622042 ave 622042 max 622042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622042 Ave neighs/atom = 155.511 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.69571742027, Press = 1.39542825974016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13846.637 -13846.637 -13996.453 -13996.453 289.8297 289.8297 48508.836 48508.836 -525.92455 -525.92455 17000 -13848.378 -13848.378 -14000.055 -14000.055 293.42906 293.42906 48504.063 48504.063 -882.28271 -882.28271 Loop time of 17.2135 on 1 procs for 1000 steps with 4000 atoms Performance: 5.019 ns/day, 4.782 hours/ns, 58.094 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.772 | 16.772 | 16.772 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093067 | 0.093067 | 0.093067 | 0.0 | 0.54 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32655 | 0.32655 | 0.32655 | 0.0 | 1.90 Other | | 0.02162 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621434 ave 621434 max 621434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621434 Ave neighs/atom = 155.358 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.789149166574, Press = 0.191032645512144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13848.378 -13848.378 -14000.055 -14000.055 293.42906 293.42906 48504.063 48504.063 -882.28271 -882.28271 18000 -13844.992 -13844.992 -13996.972 -13996.972 294.01477 294.01477 48458.763 48458.763 879.09126 879.09126 Loop time of 18.0157 on 1 procs for 1000 steps with 4000 atoms Performance: 4.796 ns/day, 5.004 hours/ns, 55.507 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.655 | 17.655 | 17.655 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072744 | 0.072744 | 0.072744 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24697 | 0.24697 | 0.24697 | 0.0 | 1.37 Other | | 0.04135 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621208 ave 621208 max 621208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621208 Ave neighs/atom = 155.302 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.769068072897, Press = -5.30067145246747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13844.992 -13844.992 -13996.972 -13996.972 294.01477 294.01477 48458.763 48458.763 879.09126 879.09126 19000 -13847.014 -13847.014 -13997.856 -13997.856 291.81521 291.81521 48420.483 48420.483 1704.9911 1704.9911 Loop time of 15.268 on 1 procs for 1000 steps with 4000 atoms Performance: 5.659 ns/day, 4.241 hours/ns, 65.497 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.928 | 14.928 | 14.928 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052882 | 0.052882 | 0.052882 | 0.0 | 0.35 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26612 | 0.26612 | 0.26612 | 0.0 | 1.74 Other | | 0.02118 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 622738 ave 622738 max 622738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622738 Ave neighs/atom = 155.685 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.763791184636, Press = -0.631314283398944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13847.014 -13847.014 -13997.856 -13997.856 291.81521 291.81521 48420.483 48420.483 1704.9911 1704.9911 20000 -13845.755 -13845.755 -13997.046 -13997.046 292.68295 292.68295 48465.496 48465.496 694.2333 694.2333 Loop time of 14.4125 on 1 procs for 1000 steps with 4000 atoms Performance: 5.995 ns/day, 4.003 hours/ns, 69.384 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.15 | 14.15 | 14.15 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052727 | 0.052727 | 0.052727 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18853 | 0.18853 | 0.18853 | 0.0 | 1.31 Other | | 0.02112 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 623712 ave 623712 max 623712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 623712 Ave neighs/atom = 155.928 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.755505904487, Press = -2.21522058464341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13845.755 -13845.755 -13997.046 -13997.046 292.68295 292.68295 48465.496 48465.496 694.2333 694.2333 21000 -13851.136 -13851.136 -13999.628 -13999.628 287.2693 287.2693 48440.133 48440.133 743.34681 743.34681 Loop time of 17.027 on 1 procs for 1000 steps with 4000 atoms Performance: 5.074 ns/day, 4.730 hours/ns, 58.730 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.727 | 16.727 | 16.727 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072932 | 0.072932 | 0.072932 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20591 | 0.20591 | 0.20591 | 0.0 | 1.21 Other | | 0.0212 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 622510 ave 622510 max 622510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622510 Ave neighs/atom = 155.627 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.678711177863, Press = -1.99397753358288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13851.136 -13851.136 -13999.628 -13999.628 287.2693 287.2693 48440.133 48440.133 743.34681 743.34681 22000 -13845.936 -13845.936 -13998.638 -13998.638 295.41398 295.41398 48519.352 48519.352 -1262.6663 -1262.6663 Loop time of 16.5835 on 1 procs for 1000 steps with 4000 atoms Performance: 5.210 ns/day, 4.607 hours/ns, 60.301 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.244 | 16.244 | 16.244 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052722 | 0.052722 | 0.052722 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24601 | 0.24601 | 0.24601 | 0.0 | 1.48 Other | | 0.04112 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 623118 ave 623118 max 623118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 623118 Ave neighs/atom = 155.78 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.651830354765, Press = -0.111549305449678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13845.936 -13845.936 -13998.638 -13998.638 295.41398 295.41398 48519.352 48519.352 -1262.6663 -1262.6663 23000 -13851.13 -13851.13 -13999.873 -13999.873 287.75333 287.75333 48443.157 48443.157 456.87612 456.87612 Loop time of 14.1969 on 1 procs for 1000 steps with 4000 atoms Performance: 6.086 ns/day, 3.944 hours/ns, 70.438 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.896 | 13.896 | 13.896 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073254 | 0.073254 | 0.073254 | 0.0 | 0.52 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1863 | 0.1863 | 0.1863 | 0.0 | 1.31 Other | | 0.04132 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621118 ave 621118 max 621118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621118 Ave neighs/atom = 155.28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.603370967595, Press = -2.71757121841993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13851.13 -13851.13 -13999.873 -13999.873 287.75333 287.75333 48443.157 48443.157 456.87612 456.87612 24000 -13846.111 -13846.111 -13997.527 -13997.527 292.92525 292.92525 48484.898 48484.898 -111.46092 -111.46092 Loop time of 14.3096 on 1 procs for 1000 steps with 4000 atoms Performance: 6.038 ns/day, 3.975 hours/ns, 69.883 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.045 | 14.045 | 14.045 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054961 | 0.054961 | 0.054961 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18801 | 0.18801 | 0.18801 | 0.0 | 1.31 Other | | 0.02132 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 622948 ave 622948 max 622948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622948 Ave neighs/atom = 155.737 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.615319342272, Press = 0.774834388453691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13846.111 -13846.111 -13997.527 -13997.527 292.92525 292.92525 48484.898 48484.898 -111.46092 -111.46092 25000 -13846.774 -13846.774 -13998.425 -13998.425 293.3782 293.3782 48503.986 48503.986 -617.43093 -617.43093 Loop time of 18.5424 on 1 procs for 1000 steps with 4000 atoms Performance: 4.660 ns/day, 5.151 hours/ns, 53.931 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.131 | 18.131 | 18.131 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052782 | 0.052782 | 0.052782 | 0.0 | 0.28 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.33755 | 0.33755 | 0.33755 | 0.0 | 1.82 Other | | 0.02134 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621820 ave 621820 max 621820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621820 Ave neighs/atom = 155.455 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.636822900584, Press = -0.996329801656321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13846.774 -13846.774 -13998.425 -13998.425 293.3782 293.3782 48503.986 48503.986 -617.43093 -617.43093 26000 -13849.814 -13849.814 -14000.066 -14000.066 290.67273 290.67273 48498.814 48498.814 -772.11068 -772.11068 Loop time of 17.3942 on 1 procs for 1000 steps with 4000 atoms Performance: 4.967 ns/day, 4.832 hours/ns, 57.491 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.953 | 16.953 | 16.953 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.113 | 0.113 | 0.113 | 0.0 | 0.65 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28704 | 0.28704 | 0.28704 | 0.0 | 1.65 Other | | 0.04125 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621540 ave 621540 max 621540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621540 Ave neighs/atom = 155.385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.648940599592, Press = -2.57650117918939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13849.814 -13849.814 -14000.066 -14000.066 290.67273 290.67273 48498.814 48498.814 -772.11068 -772.11068 27000 -13843.439 -13843.439 -13995.463 -13995.463 294.1011 294.1011 48493.655 48493.655 166.785 166.785 Loop time of 15.8665 on 1 procs for 1000 steps with 4000 atoms Performance: 5.445 ns/day, 4.407 hours/ns, 63.026 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.583 | 15.583 | 15.583 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072805 | 0.072805 | 0.072805 | 0.0 | 0.46 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.18977 | 0.18977 | 0.18977 | 0.0 | 1.20 Other | | 0.02108 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621728 ave 621728 max 621728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621728 Ave neighs/atom = 155.432 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.651456785308, Press = -0.169169553309906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13843.439 -13843.439 -13995.463 -13995.463 294.1011 294.1011 48493.655 48493.655 166.785 166.785 28000 -13851.386 -13851.386 -14001.4 -14001.4 290.21113 290.21113 48523.8 48523.8 -1812.6164 -1812.6164 Loop time of 19.0772 on 1 procs for 1000 steps with 4000 atoms Performance: 4.529 ns/day, 5.299 hours/ns, 52.419 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.666 | 18.666 | 18.666 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1129 | 0.1129 | 0.1129 | 0.0 | 0.59 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24691 | 0.24691 | 0.24691 | 0.0 | 1.29 Other | | 0.05112 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621832 ave 621832 max 621832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621832 Ave neighs/atom = 155.458 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.646970777295, Press = -1.33794809230975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13851.386 -13851.386 -14001.4 -14001.4 290.21113 290.21113 48523.8 48523.8 -1812.6164 -1812.6164 29000 -13846.259 -13846.259 -13998.201 -13998.201 293.94276 293.94276 48489.114 48489.114 -191.27971 -191.27971 Loop time of 16.8729 on 1 procs for 1000 steps with 4000 atoms Performance: 5.121 ns/day, 4.687 hours/ns, 59.267 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.541 | 16.541 | 16.541 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052441 | 0.052441 | 0.052441 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25813 | 0.25813 | 0.25813 | 0.0 | 1.53 Other | | 0.02131 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 620968 ave 620968 max 620968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620968 Ave neighs/atom = 155.242 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.666454166578, Press = -0.964076027084031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13846.259 -13846.259 -13998.201 -13998.201 293.94276 293.94276 48489.114 48489.114 -191.27971 -191.27971 30000 -13844.426 -13844.426 -13997.499 -13997.499 296.12926 296.12926 48436.39 48436.39 1272.0268 1272.0268 Loop time of 22.8051 on 1 procs for 1000 steps with 4000 atoms Performance: 3.789 ns/day, 6.335 hours/ns, 43.850 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.338 | 22.338 | 22.338 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11333 | 0.11333 | 0.11333 | 0.0 | 0.50 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31171 | 0.31171 | 0.31171 | 0.0 | 1.37 Other | | 0.04154 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 622008 ave 622008 max 622008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622008 Ave neighs/atom = 155.502 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.647777008862, Press = -0.0950873387493454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13844.426 -13844.426 -13997.499 -13997.499 296.12926 296.12926 48436.39 48436.39 1272.0268 1272.0268 31000 -13850.528 -13850.528 -14000.057 -14000.057 289.27371 289.27371 48431.547 48431.547 1077.5586 1077.5586 Loop time of 26.6222 on 1 procs for 1000 steps with 4000 atoms Performance: 3.245 ns/day, 7.395 hours/ns, 37.563 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.857 | 25.857 | 25.857 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17327 | 0.17327 | 0.17327 | 0.0 | 0.65 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.53016 | 0.53016 | 0.53016 | 0.0 | 1.99 Other | | 0.0618 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 623006 ave 623006 max 623006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 623006 Ave neighs/atom = 155.751 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.6474807327, Press = 0.129559779167064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13850.528 -13850.528 -14000.057 -14000.057 289.27371 289.27371 48431.547 48431.547 1077.5586 1077.5586 32000 -13849.183 -13849.183 -13999.54 -13999.54 290.87524 290.87524 48486.937 48486.937 -364.45382 -364.45382 Loop time of 24.9675 on 1 procs for 1000 steps with 4000 atoms Performance: 3.460 ns/day, 6.935 hours/ns, 40.052 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.497 | 24.497 | 24.497 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0523 | 0.0523 | 0.0523 | 0.0 | 0.21 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.39737 | 0.39737 | 0.39737 | 0.0 | 1.59 Other | | 0.02122 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 623344 ave 623344 max 623344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 623344 Ave neighs/atom = 155.836 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.680061741909, Press = 1.0161896394019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13849.183 -13849.183 -13999.54 -13999.54 290.87524 290.87524 48486.937 48486.937 -364.45382 -364.45382 33000 -13848.434 -13848.434 -14001.304 -14001.304 295.73657 295.73657 48447.494 48447.494 521.7876 521.7876 Loop time of 24.5019 on 1 procs for 1000 steps with 4000 atoms Performance: 3.526 ns/day, 6.806 hours/ns, 40.813 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.12 | 24.12 | 24.12 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052662 | 0.052662 | 0.052662 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2684 | 0.2684 | 0.2684 | 0.0 | 1.10 Other | | 0.06044 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621806 ave 621806 max 621806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621806 Ave neighs/atom = 155.452 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.657437081197, Press = -0.695374135910569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13848.434 -13848.434 -14001.304 -14001.304 295.73657 295.73657 48447.494 48447.494 521.7876 521.7876 34000 -13846.316 -13846.316 -13996.467 -13996.467 290.477 290.477 48450.225 48450.225 815.01669 815.01669 Loop time of 25.6737 on 1 procs for 1000 steps with 4000 atoms Performance: 3.365 ns/day, 7.132 hours/ns, 38.950 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.218 | 25.218 | 25.218 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071633 | 0.071633 | 0.071633 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34322 | 0.34322 | 0.34322 | 0.0 | 1.34 Other | | 0.04133 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 622912 ave 622912 max 622912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622912 Ave neighs/atom = 155.728 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.667676022341, Press = -0.288042739092382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13846.316 -13846.316 -13996.467 -13996.467 290.477 290.477 48450.225 48450.225 815.01669 815.01669 35000 -13849.999 -13849.999 -14004.079 -14004.079 298.07835 298.07835 48412.22 48412.22 762.71193 762.71193 Loop time of 25.3679 on 1 procs for 1000 steps with 4000 atoms Performance: 3.406 ns/day, 7.047 hours/ns, 39.420 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.815 | 24.815 | 24.815 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13249 | 0.13249 | 0.13249 | 0.0 | 0.52 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29908 | 0.29908 | 0.29908 | 0.0 | 1.18 Other | | 0.1214 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 622956 ave 622956 max 622956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622956 Ave neighs/atom = 155.739 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.620927265537, Press = -0.250481547186072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13849.999 -13849.999 -14004.079 -14004.079 298.07835 298.07835 48412.22 48412.22 762.71193 762.71193 36000 -13844.034 -13844.034 -13995.754 -13995.754 293.51339 293.51339 48472.342 48472.342 670.30605 670.30605 Loop time of 24.5599 on 1 procs for 1000 steps with 4000 atoms Performance: 3.518 ns/day, 6.822 hours/ns, 40.717 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.035 | 24.035 | 24.035 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092414 | 0.092414 | 0.092414 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37152 | 0.37152 | 0.37152 | 0.0 | 1.51 Other | | 0.06136 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 623702 ave 623702 max 623702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 623702 Ave neighs/atom = 155.925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.601986902567, Press = 1.01074470961903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13844.034 -13844.034 -13995.754 -13995.754 293.51339 293.51339 48472.342 48472.342 670.30605 670.30605 37000 -13849.519 -13849.519 -13998.947 -13998.947 289.07886 289.07886 48548.687 48548.687 -2131.4649 -2131.4649 Loop time of 24.3991 on 1 procs for 1000 steps with 4000 atoms Performance: 3.541 ns/day, 6.778 hours/ns, 40.985 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.954 | 23.954 | 23.954 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11255 | 0.11255 | 0.11255 | 0.0 | 0.46 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.31065 | 0.31065 | 0.31065 | 0.0 | 1.27 Other | | 0.0214 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 622274 ave 622274 max 622274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622274 Ave neighs/atom = 155.569 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.586851849606, Press = -2.42632357344757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13849.519 -13849.519 -13998.947 -13998.947 289.07886 289.07886 48548.687 48548.687 -2131.4649 -2131.4649 38000 -13848.111 -13848.111 -13997.5 -13997.5 289.00296 289.00296 48426.419 48426.419 1583.7167 1583.7167 Loop time of 24.3845 on 1 procs for 1000 steps with 4000 atoms Performance: 3.543 ns/day, 6.773 hours/ns, 41.010 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.821 | 23.821 | 23.821 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17263 | 0.17263 | 0.17263 | 0.0 | 0.71 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36942 | 0.36942 | 0.36942 | 0.0 | 1.51 Other | | 0.02121 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 620310 ave 620310 max 620310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620310 Ave neighs/atom = 155.077 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.619993814276, Press = -0.977147481511907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13848.111 -13848.111 -13997.5 -13997.5 289.00296 289.00296 48426.419 48426.419 1583.7167 1583.7167 39000 -13845.176 -13845.176 -13999.431 -13999.431 298.41713 298.41713 48501.989 48501.989 -924.88535 -924.88535 Loop time of 24.6523 on 1 procs for 1000 steps with 4000 atoms Performance: 3.505 ns/day, 6.848 hours/ns, 40.564 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.267 | 24.267 | 24.267 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052617 | 0.052617 | 0.052617 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31133 | 0.31133 | 0.31133 | 0.0 | 1.26 Other | | 0.02143 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 623468 ave 623468 max 623468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 623468 Ave neighs/atom = 155.867 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.622998428221, Press = 0.494837687408213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13845.176 -13845.176 -13999.431 -13999.431 298.41713 298.41713 48501.989 48501.989 -924.88535 -924.88535 40000 -13843.157 -13843.157 -13996.433 -13996.433 296.52383 296.52383 48528.947 48528.947 -862.25107 -862.25107 Loop time of 24.3566 on 1 procs for 1000 steps with 4000 atoms Performance: 3.547 ns/day, 6.766 hours/ns, 41.057 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.792 | 23.792 | 23.792 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1724 | 0.1724 | 0.1724 | 0.0 | 0.71 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.371 | 0.371 | 0.371 | 0.0 | 1.52 Other | | 0.02132 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621656 ave 621656 max 621656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621656 Ave neighs/atom = 155.414 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.703843267808, Press = -1.69781642036213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13843.157 -13843.157 -13996.433 -13996.433 296.52383 296.52383 48528.947 48528.947 -862.25107 -862.25107 41000 -13847.111 -13847.111 -13998.2 -13998.2 292.2924 292.2924 48437.841 48437.841 1133.8085 1133.8085 Loop time of 24.3641 on 1 procs for 1000 steps with 4000 atoms Performance: 3.546 ns/day, 6.768 hours/ns, 41.044 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.827 | 23.827 | 23.827 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13648 | 0.13648 | 0.13648 | 0.0 | 0.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37979 | 0.37979 | 0.37979 | 0.0 | 1.56 Other | | 0.02122 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 620930 ave 620930 max 620930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620930 Ave neighs/atom = 155.232 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.723056307587, Press = -0.798385871894414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13847.111 -13847.111 -13998.2 -13998.2 292.2924 292.2924 48437.841 48437.841 1133.8085 1133.8085 42000 -13845.036 -13845.036 -13996.838 -13996.838 293.67191 293.67191 48518.048 48518.048 -857.75839 -857.75839 Loop time of 24.7783 on 1 procs for 1000 steps with 4000 atoms Performance: 3.487 ns/day, 6.883 hours/ns, 40.358 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.244 | 24.244 | 24.244 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18283 | 0.18283 | 0.18283 | 0.0 | 0.74 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33011 | 0.33011 | 0.33011 | 0.0 | 1.33 Other | | 0.02139 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 623160 ave 623160 max 623160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 623160 Ave neighs/atom = 155.79 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.767982048556, Press = 0.983185232915427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13845.036 -13845.036 -13996.838 -13996.838 293.67191 293.67191 48518.048 48518.048 -857.75839 -857.75839 43000 -13849.187 -13849.187 -14000.287 -14000.287 292.31295 292.31295 48508.851 48508.851 -1267.2488 -1267.2488 Loop time of 30.3129 on 1 procs for 1000 steps with 4000 atoms Performance: 2.850 ns/day, 8.420 hours/ns, 32.989 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.799 | 29.799 | 29.799 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073124 | 0.073124 | 0.073124 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39926 | 0.39926 | 0.39926 | 0.0 | 1.32 Other | | 0.0412 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621268 ave 621268 max 621268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621268 Ave neighs/atom = 155.317 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.761177328888, Press = 0.204838959631327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13849.187 -13849.187 -14000.287 -14000.287 292.31295 292.31295 48508.851 48508.851 -1267.2488 -1267.2488 44000 -13843.294 -13843.294 -13997.031 -13997.031 297.41482 297.41482 48511.494 48511.494 -550.47273 -550.47273 Loop time of 29.6503 on 1 procs for 1000 steps with 4000 atoms Performance: 2.914 ns/day, 8.236 hours/ns, 33.726 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.054 | 29.054 | 29.054 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19312 | 0.19312 | 0.19312 | 0.0 | 0.65 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.3819 | 0.3819 | 0.3819 | 0.0 | 1.29 Other | | 0.02129 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621376 ave 621376 max 621376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621376 Ave neighs/atom = 155.344 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.78730090418, Press = -0.935077510633826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13843.294 -13843.294 -13997.031 -13997.031 297.41482 297.41482 48511.494 48511.494 -550.47273 -550.47273 45000 -13844.262 -13844.262 -13997.132 -13997.132 295.73757 295.73757 48501.437 48501.437 -519.50241 -519.50241 Loop time of 34.417 on 1 procs for 1000 steps with 4000 atoms Performance: 2.510 ns/day, 9.560 hours/ns, 29.055 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.883 | 33.883 | 33.883 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093329 | 0.093329 | 0.093329 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39914 | 0.39914 | 0.39914 | 0.0 | 1.16 Other | | 0.04163 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621392 ave 621392 max 621392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621392 Ave neighs/atom = 155.348 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.781035639428, Press = -1.52761147334706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13844.262 -13844.262 -13997.132 -13997.132 295.73757 295.73757 48501.437 48501.437 -519.50241 -519.50241 46000 -13844.021 -13844.021 -13999.354 -13999.354 300.5012 300.5012 48415.398 48415.398 1498.7734 1498.7734 Loop time of 33.3854 on 1 procs for 1000 steps with 4000 atoms Performance: 2.588 ns/day, 9.274 hours/ns, 29.953 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.866 | 32.866 | 32.866 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10297 | 0.10297 | 0.10297 | 0.0 | 0.31 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.35552 | 0.35552 | 0.35552 | 0.0 | 1.06 Other | | 0.06117 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621534 ave 621534 max 621534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621534 Ave neighs/atom = 155.383 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.758430133616, Press = -0.125319506647662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13844.021 -13844.021 -13999.354 -13999.354 300.5012 300.5012 48415.398 48415.398 1498.7734 1498.7734 47000 -13850.669 -13850.669 -14000.079 -14000.079 289.04331 289.04331 48420.615 48420.615 1215.5199 1215.5199 Loop time of 34.3635 on 1 procs for 1000 steps with 4000 atoms Performance: 2.514 ns/day, 9.545 hours/ns, 29.101 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.652 | 33.652 | 33.652 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093635 | 0.093635 | 0.093635 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.51565 | 0.51565 | 0.51565 | 0.0 | 1.50 Other | | 0.1018 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 623552 ave 623552 max 623552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 623552 Ave neighs/atom = 155.888 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.731147859397, Press = -0.195186788391211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13850.669 -13850.669 -14000.079 -14000.079 289.04331 289.04331 48420.615 48420.615 1215.5199 1215.5199 48000 -13846.282 -13846.282 -13999.896 -13999.896 297.17773 297.17773 48464.725 48464.725 10.307248 10.307248 Loop time of 34.0159 on 1 procs for 1000 steps with 4000 atoms Performance: 2.540 ns/day, 9.449 hours/ns, 29.398 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.476 | 33.476 | 33.476 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073607 | 0.073607 | 0.073607 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42532 | 0.42532 | 0.42532 | 0.0 | 1.25 Other | | 0.04135 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 623292 ave 623292 max 623292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 623292 Ave neighs/atom = 155.823 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.763965511504, Press = 0.752201271036162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13846.282 -13846.282 -13999.896 -13999.896 297.17773 297.17773 48464.725 48464.725 10.307248 10.307248 49000 -13847.459 -13847.459 -14000.581 -14000.581 296.22498 296.22498 48428.196 48428.196 932.97592 932.97592 Loop time of 31.2352 on 1 procs for 1000 steps with 4000 atoms Performance: 2.766 ns/day, 8.676 hours/ns, 32.015 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.523 | 30.523 | 30.523 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14302 | 0.14302 | 0.14302 | 0.0 | 0.46 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.50743 | 0.50743 | 0.50743 | 0.0 | 1.62 Other | | 0.06133 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 622694 ave 622694 max 622694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622694 Ave neighs/atom = 155.673 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.814922498733, Press = -0.503503583966027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13847.459 -13847.459 -14000.581 -14000.581 296.22498 296.22498 48428.196 48428.196 932.97592 932.97592 50000 -13845.109 -13845.109 -13999.543 -13999.543 298.76389 298.76389 48409.468 48409.468 1435.7241 1435.7241 Loop time of 31.9436 on 1 procs for 1000 steps with 4000 atoms Performance: 2.705 ns/day, 8.873 hours/ns, 31.305 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.253 | 31.253 | 31.253 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19363 | 0.19363 | 0.19363 | 0.0 | 0.61 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34563 | 0.34563 | 0.34563 | 0.0 | 1.08 Other | | 0.1515 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 623402 ave 623402 max 623402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 623402 Ave neighs/atom = 155.851 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.83922187894, Press = 1.07867676758325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13845.109 -13845.109 -13999.543 -13999.543 298.76389 298.76389 48409.468 48409.468 1435.7241 1435.7241 51000 -13846.64 -13846.64 -13996.843 -13996.843 290.57754 290.57754 48508.589 48508.589 -742.64942 -742.64942 Loop time of 31.8819 on 1 procs for 1000 steps with 4000 atoms Performance: 2.710 ns/day, 8.856 hours/ns, 31.366 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.301 | 31.301 | 31.301 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17353 | 0.17353 | 0.17353 | 0.0 | 0.54 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32559 | 0.32559 | 0.32559 | 0.0 | 1.02 Other | | 0.08143 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 623608 ave 623608 max 623608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 623608 Ave neighs/atom = 155.902 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.852635872112, Press = 0.137026128166234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13846.64 -13846.64 -13996.843 -13996.843 290.57754 290.57754 48508.589 48508.589 -742.64942 -742.64942 52000 -13845.997 -13845.997 -13999.19 -13999.19 296.3613 296.3613 48493.607 48493.607 -294.88565 -294.88565 Loop time of 29.7015 on 1 procs for 1000 steps with 4000 atoms Performance: 2.909 ns/day, 8.250 hours/ns, 33.668 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.152 | 29.152 | 29.152 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10258 | 0.10258 | 0.10258 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40572 | 0.40572 | 0.40572 | 0.0 | 1.37 Other | | 0.04124 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621466 ave 621466 max 621466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621466 Ave neighs/atom = 155.367 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.870194764943, Press = -0.203169280343283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13845.997 -13845.997 -13999.19 -13999.19 296.3613 296.3613 48493.607 48493.607 -294.88565 -294.88565 53000 -13847.999 -13847.999 -13998.725 -13998.725 291.58926 291.58926 48512.431 48512.431 -1021.5547 -1021.5547 Loop time of 27.6569 on 1 procs for 1000 steps with 4000 atoms Performance: 3.124 ns/day, 7.682 hours/ns, 36.157 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.268 | 27.268 | 27.268 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092936 | 0.092936 | 0.092936 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27473 | 0.27473 | 0.27473 | 0.0 | 0.99 Other | | 0.0212 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621638 ave 621638 max 621638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621638 Ave neighs/atom = 155.41 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.91210930099, Press = -0.397467188104307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13847.999 -13847.999 -13998.725 -13998.725 291.58926 291.58926 48512.431 48512.431 -1021.5547 -1021.5547 54000 -13847.441 -13847.441 -13997.936 -13997.936 291.14412 291.14412 48440.389 48440.389 1050.3813 1050.3813 Loop time of 27.2211 on 1 procs for 1000 steps with 4000 atoms Performance: 3.174 ns/day, 7.561 hours/ns, 36.736 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.8 | 26.8 | 26.8 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11331 | 0.11331 | 0.11331 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28603 | 0.28603 | 0.28603 | 0.0 | 1.05 Other | | 0.02142 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621358 ave 621358 max 621358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621358 Ave neighs/atom = 155.339 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.914551422469, Press = -0.371666245644329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13847.441 -13847.441 -13997.936 -13997.936 291.14412 291.14412 48440.389 48440.389 1050.3813 1050.3813 55000 -13845.374 -13845.374 -13997.043 -13997.043 293.41321 293.41321 48442.112 48442.112 1398.4745 1398.4745 Loop time of 24.7903 on 1 procs for 1000 steps with 4000 atoms Performance: 3.485 ns/day, 6.886 hours/ns, 40.338 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.483 | 24.483 | 24.483 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072547 | 0.072547 | 0.072547 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18395 | 0.18395 | 0.18395 | 0.0 | 0.74 Other | | 0.05114 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 623516 ave 623516 max 623516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 623516 Ave neighs/atom = 155.879 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.922023383997, Press = 0.360535011300417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13845.374 -13845.374 -13997.043 -13997.043 293.41321 293.41321 48442.112 48442.112 1398.4745 1398.4745 56000 -13849.054 -13849.054 -13998.405 -13998.405 288.93073 288.93073 48483.359 48483.359 26.614498 26.614498 Loop time of 24.7414 on 1 procs for 1000 steps with 4000 atoms Performance: 3.492 ns/day, 6.873 hours/ns, 40.418 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.181 | 24.181 | 24.181 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11301 | 0.11301 | 0.11301 | 0.0 | 0.46 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.32551 | 0.32551 | 0.32551 | 0.0 | 1.32 Other | | 0.1215 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 623264 ave 623264 max 623264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 623264 Ave neighs/atom = 155.816 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.904397817064, Press = -0.721824012033576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13849.054 -13849.054 -13998.405 -13998.405 288.93073 288.93073 48483.359 48483.359 26.614498 26.614498 57000 -13844.298 -13844.298 -13997.565 -13997.565 296.50535 296.50535 48553.324 48553.324 -1620.9615 -1620.9615 Loop time of 22.3946 on 1 procs for 1000 steps with 4000 atoms Performance: 3.858 ns/day, 6.221 hours/ns, 44.654 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.865 | 21.865 | 21.865 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073302 | 0.073302 | 0.073302 | 0.0 | 0.33 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.325 | 0.325 | 0.325 | 0.0 | 1.45 Other | | 0.1315 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 622242 ave 622242 max 622242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622242 Ave neighs/atom = 155.56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.918843094232, Press = 0.140574261237275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13844.298 -13844.298 -13997.565 -13997.565 296.50535 296.50535 48553.324 48553.324 -1620.9615 -1620.9615 58000 -13849.663 -13849.663 -13999.078 -13999.078 289.05378 289.05378 48461.191 48461.191 423.55352 423.55352 Loop time of 19.5736 on 1 procs for 1000 steps with 4000 atoms Performance: 4.414 ns/day, 5.437 hours/ns, 51.089 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.139 | 19.139 | 19.139 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064789 | 0.064789 | 0.064789 | 0.0 | 0.33 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32787 | 0.32787 | 0.32787 | 0.0 | 1.68 Other | | 0.04181 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 620610 ave 620610 max 620610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620610 Ave neighs/atom = 155.153 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.908995993326, Press = -0.678703776106165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13849.663 -13849.663 -13999.078 -13999.078 289.05378 289.05378 48461.191 48461.191 423.55352 423.55352 59000 -13847.418 -13847.418 -13999.911 -13999.911 295.00713 295.00713 48381.587 48381.587 2211.0904 2211.0904 Loop time of 19.4963 on 1 procs for 1000 steps with 4000 atoms Performance: 4.432 ns/day, 5.416 hours/ns, 51.292 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.116 | 19.116 | 19.116 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072917 | 0.072917 | 0.072917 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28621 | 0.28621 | 0.28621 | 0.0 | 1.47 Other | | 0.02133 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 622784 ave 622784 max 622784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622784 Ave neighs/atom = 155.696 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.92423356781, Press = -0.234268208711519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13847.418 -13847.418 -13999.911 -13999.911 295.00713 295.00713 48381.587 48381.587 2211.0904 2211.0904 60000 -13841.968 -13841.968 -13994.423 -13994.423 294.93439 294.93439 48507.754 48507.754 -176.91726 -176.91726 Loop time of 22.2382 on 1 procs for 1000 steps with 4000 atoms Performance: 3.885 ns/day, 6.177 hours/ns, 44.968 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.838 | 21.838 | 21.838 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073278 | 0.073278 | 0.073278 | 0.0 | 0.33 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30542 | 0.30542 | 0.30542 | 0.0 | 1.37 Other | | 0.0213 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 624426 ave 624426 max 624426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 624426 Ave neighs/atom = 156.107 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.94874717774, Press = 0.366632150511622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13841.968 -13841.968 -13994.423 -13994.423 294.93439 294.93439 48507.754 48507.754 -176.91726 -176.91726 61000 -13849.462 -13849.462 -14001.253 -14001.253 293.64959 293.64959 48530.302 48530.302 -2036.4376 -2036.4376 Loop time of 18.8667 on 1 procs for 1000 steps with 4000 atoms Performance: 4.580 ns/day, 5.241 hours/ns, 53.004 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.455 | 18.455 | 18.455 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054003 | 0.054003 | 0.054003 | 0.0 | 0.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3366 | 0.3366 | 0.3366 | 0.0 | 1.78 Other | | 0.02141 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621524 ave 621524 max 621524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621524 Ave neighs/atom = 155.381 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 48479.3205216829 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0