# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.666074258089072*${_u_distance} variable latticeconst_converted equal 5.666074258089072*1 lattice fcc ${latticeconst_converted} lattice fcc 5.66607425808907 Lattice spacing in x,y,z = 5.66607 5.66607 5.66607 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (56.6607 56.6607 56.6607) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000476122 secs variable mass_converted equal 232.0381*${_u_mass} variable mass_converted equal 232.0381*1 # specify which KIM Model to use pair_style kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 pair_coeff * * Th mass 1 ${mass_converted} mass 1 232.0381 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 181905.900235895 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 181905.900235895/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 181905.900235895/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 181905.900235895/(1*1*${_u_distance}) variable V0_metal equal 181905.900235895/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 181905.900235895*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 181905.900235895 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 18.26 | 18.26 | 18.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -76872.915 -76872.915 -77024.448 -77024.448 293.15 293.15 181905.9 181905.9 889.89322 889.89322 1000 -76714.542 -76714.542 -76871.078 -76871.078 302.83018 302.83018 182106.99 182106.99 1916.6446 1916.6446 Loop time of 53.7397 on 1 procs for 1000 steps with 4000 atoms Performance: 1.608 ns/day, 14.928 hours/ns, 18.608 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 | 53.154 | 53.154 | 53.154 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22164 | 0.22164 | 0.22164 | 0.0 | 0.41 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.29745 | 0.29745 | 0.29745 | 0.0 | 0.55 Other | | 0.06648 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 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: 3.16e+06 ave 3.16e+06 max 3.16e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3160000 Ave neighs/atom = 790 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.26 | 18.26 | 18.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -76714.542 -76714.542 -76871.078 -76871.078 302.83018 302.83018 182106.99 182106.99 1916.6446 1916.6446 2000 -76721.711 -76721.711 -76872.594 -76872.594 291.89266 291.89266 182261.67 182261.67 -2848.6959 -2848.6959 Loop time of 58.958 on 1 procs for 1000 steps with 4000 atoms Performance: 1.465 ns/day, 16.377 hours/ns, 16.961 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.051 | 58.051 | 58.051 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29329 | 0.29329 | 0.29329 | 0.0 | 0.50 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.58745 | 0.58745 | 0.58745 | 0.0 | 1.00 Other | | 0.02616 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15935e+06 ave 3.15935e+06 max 3.15935e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159348 Ave neighs/atom = 789.837 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -76721.711 -76721.711 -76872.594 -76872.594 291.89266 291.89266 182261.67 182261.67 -2848.6959 -2848.6959 3000 -76722.501 -76722.501 -76874.031 -76874.031 293.14465 293.14465 182208.72 182208.72 -1315.0013 -1315.0013 Loop time of 57.1995 on 1 procs for 1000 steps with 4000 atoms Performance: 1.511 ns/day, 15.889 hours/ns, 17.483 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.482 | 56.482 | 56.482 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25448 | 0.25448 | 0.25448 | 0.0 | 0.44 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.33714 | 0.33714 | 0.33714 | 0.0 | 0.59 Other | | 0.1261 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15927e+06 ave 3.15927e+06 max 3.15927e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159266 Ave neighs/atom = 789.817 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -76722.501 -76722.501 -76874.031 -76874.031 293.14465 293.14465 182208.72 182208.72 -1315.0013 -1315.0013 4000 -76718.081 -76718.081 -76867.407 -76867.407 288.88128 288.88128 182203 182203 -851.02699 -851.02699 Loop time of 58.1001 on 1 procs for 1000 steps with 4000 atoms Performance: 1.487 ns/day, 16.139 hours/ns, 17.212 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.335 | 57.335 | 57.335 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34133 | 0.34133 | 0.34133 | 0.0 | 0.59 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.37815 | 0.37815 | 0.37815 | 0.0 | 0.65 Other | | 0.04612 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15927e+06 ave 3.15927e+06 max 3.15927e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159268 Ave neighs/atom = 789.817 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -76718.081 -76718.081 -76867.407 -76867.407 288.88128 288.88128 182203 182203 -851.02699 -851.02699 5000 -76723.569 -76723.569 -76875.287 -76875.287 293.51004 293.51004 182074.7 182074.7 2705.7407 2705.7407 Loop time of 55.5489 on 1 procs for 1000 steps with 4000 atoms Performance: 1.555 ns/day, 15.430 hours/ns, 18.002 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.743 | 54.743 | 54.743 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24155 | 0.24155 | 0.24155 | 0.0 | 0.43 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.51869 | 0.51869 | 0.51869 | 0.0 | 0.93 Other | | 0.04602 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15919e+06 ave 3.15919e+06 max 3.15919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159188 Ave neighs/atom = 789.797 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 289.544198151848, Press = 153.891309584283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -76723.569 -76723.569 -76875.287 -76875.287 293.51004 293.51004 182074.7 182074.7 2705.7407 2705.7407 6000 -76718.114 -76718.114 -76867.311 -76867.311 288.63195 288.63195 182167.24 182167.24 243.11735 243.11735 Loop time of 54.9939 on 1 procs for 1000 steps with 4000 atoms Performance: 1.571 ns/day, 15.276 hours/ns, 18.184 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.416 | 54.416 | 54.416 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24953 | 0.24953 | 0.24953 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2819 | 0.2819 | 0.2819 | 0.0 | 0.51 Other | | 0.0464 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15962e+06 ave 3.15962e+06 max 3.15962e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159616 Ave neighs/atom = 789.904 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.989529441342, Press = 37.7226068061186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -76718.114 -76718.114 -76867.311 -76867.311 288.63195 288.63195 182167.24 182167.24 243.11735 243.11735 7000 -76723.099 -76723.099 -76871.107 -76871.107 286.33287 286.33287 182260 182260 -2734.8044 -2734.8044 Loop time of 56.6016 on 1 procs for 1000 steps with 4000 atoms Performance: 1.526 ns/day, 15.723 hours/ns, 17.667 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.019 | 56.019 | 56.019 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26303 | 0.26303 | 0.26303 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29282 | 0.29282 | 0.29282 | 0.0 | 0.52 Other | | 0.02639 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15935e+06 ave 3.15935e+06 max 3.15935e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159354 Ave neighs/atom = 789.838 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.86057163656, Press = 13.9823576313092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -76723.099 -76723.099 -76871.107 -76871.107 286.33287 286.33287 182260 182260 -2734.8044 -2734.8044 8000 -76720.649 -76720.649 -76876.17 -76876.17 300.86662 300.86662 182188.42 182188.42 -770.69434 -770.69434 Loop time of 55.5731 on 1 procs for 1000 steps with 4000 atoms Performance: 1.555 ns/day, 15.437 hours/ns, 17.994 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.992 | 54.992 | 54.992 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18141 | 0.18141 | 0.18141 | 0.0 | 0.33 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35304 | 0.35304 | 0.35304 | 0.0 | 0.64 Other | | 0.04643 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15923e+06 ave 3.15923e+06 max 3.15923e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159234 Ave neighs/atom = 789.808 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.95200181879, Press = 8.35526464571702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -76720.649 -76720.649 -76876.17 -76876.17 300.86662 300.86662 182188.42 182188.42 -770.69434 -770.69434 9000 -76721.658 -76721.658 -76877.091 -76877.091 300.69541 300.69541 182103.44 182103.44 1748.8504 1748.8504 Loop time of 52.5641 on 1 procs for 1000 steps with 4000 atoms Performance: 1.644 ns/day, 14.601 hours/ns, 19.024 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.884 | 51.884 | 51.884 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16136 | 0.16136 | 0.16136 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45293 | 0.45293 | 0.45293 | 0.0 | 0.86 Other | | 0.06608 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15936e+06 ave 3.15936e+06 max 3.15936e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159362 Ave neighs/atom = 789.841 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.089692741734, Press = 7.26279190940071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -76721.658 -76721.658 -76877.091 -76877.091 300.69541 300.69541 182103.44 182103.44 1748.8504 1748.8504 10000 -76719.192 -76719.192 -76868.602 -76868.602 289.04512 289.04512 182145.97 182145.97 826.86341 826.86341 Loop time of 52.8341 on 1 procs for 1000 steps with 4000 atoms Performance: 1.635 ns/day, 14.676 hours/ns, 18.927 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.238 | 52.238 | 52.238 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29724 | 0.29724 | 0.29724 | 0.0 | 0.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23288 | 0.23288 | 0.23288 | 0.0 | 0.44 Other | | 0.06634 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15947e+06 ave 3.15947e+06 max 3.15947e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159466 Ave neighs/atom = 789.866 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.970448531663, Press = 4.84233544304837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -76719.192 -76719.192 -76868.602 -76868.602 289.04512 289.04512 182145.97 182145.97 826.86341 826.86341 11000 -76724.694 -76724.694 -76878.521 -76878.521 297.58832 297.58832 182178.83 182178.83 -603.08504 -603.08504 Loop time of 54.1871 on 1 procs for 1000 steps with 4000 atoms Performance: 1.594 ns/day, 15.052 hours/ns, 18.455 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.506 | 53.506 | 53.506 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23144 | 0.23144 | 0.23144 | 0.0 | 0.43 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40332 | 0.40332 | 0.40332 | 0.0 | 0.74 Other | | 0.04631 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15944e+06 ave 3.15944e+06 max 3.15944e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159442 Ave neighs/atom = 789.861 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.729387070309, Press = 3.15787743374252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -76724.694 -76724.694 -76878.521 -76878.521 297.58832 297.58832 182178.83 182178.83 -603.08504 -603.08504 12000 -76720.648 -76720.648 -76868.66 -76868.66 286.33883 286.33883 182172.28 182172.28 31.98308 31.98308 Loop time of 53.7997 on 1 procs for 1000 steps with 4000 atoms Performance: 1.606 ns/day, 14.944 hours/ns, 18.587 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.893 | 52.893 | 52.893 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43956 | 0.43956 | 0.43956 | 0.0 | 0.82 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42066 | 0.42066 | 0.42066 | 0.0 | 0.78 Other | | 0.04628 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15946e+06 ave 3.15946e+06 max 3.15946e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159464 Ave neighs/atom = 789.866 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.816399342367, Press = 1.8464754133415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -76720.648 -76720.648 -76868.66 -76868.66 286.33883 286.33883 182172.28 182172.28 31.98308 31.98308 13000 -76722.204 -76722.204 -76873.086 -76873.086 291.89224 291.89224 182230.72 182230.72 -1918.6019 -1918.6019 Loop time of 53.2935 on 1 procs for 1000 steps with 4000 atoms Performance: 1.621 ns/day, 14.804 hours/ns, 18.764 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.631 | 52.631 | 52.631 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29208 | 0.29208 | 0.29208 | 0.0 | 0.55 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.32461 | 0.32461 | 0.32461 | 0.0 | 0.61 Other | | 0.04625 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15925e+06 ave 3.15925e+06 max 3.15925e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159250 Ave neighs/atom = 789.812 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.843548652828, Press = 2.68821316591242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -76722.204 -76722.204 -76873.086 -76873.086 291.89224 291.89224 182230.72 182230.72 -1918.6019 -1918.6019 14000 -76716.832 -76716.832 -76865.466 -76865.466 287.54292 287.54292 182217.61 182217.61 -1206.489 -1206.489 Loop time of 53.2065 on 1 procs for 1000 steps with 4000 atoms Performance: 1.624 ns/day, 14.780 hours/ns, 18.795 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.564 | 52.564 | 52.564 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18099 | 0.18099 | 0.18099 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40378 | 0.40378 | 0.40378 | 0.0 | 0.76 Other | | 0.05805 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1593e+06 ave 3.1593e+06 max 3.1593e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159302 Ave neighs/atom = 789.826 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.080823878633, Press = 3.04110585623427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -76716.832 -76716.832 -76865.466 -76865.466 287.54292 287.54292 182217.61 182217.61 -1206.489 -1206.489 15000 -76722.399 -76722.399 -76875.985 -76875.985 297.12267 297.12267 182116.9 182116.9 1405.0387 1405.0387 Loop time of 50.5566 on 1 procs for 1000 steps with 4000 atoms Performance: 1.709 ns/day, 14.044 hours/ns, 19.780 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.907 | 49.907 | 49.907 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26154 | 0.26154 | 0.26154 | 0.0 | 0.52 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30264 | 0.30264 | 0.30264 | 0.0 | 0.60 Other | | 0.08512 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15917e+06 ave 3.15917e+06 max 3.15917e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159174 Ave neighs/atom = 789.793 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.110069382734, Press = 3.5554745700369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -76722.399 -76722.399 -76875.985 -76875.985 297.12267 297.12267 182116.9 182116.9 1405.0387 1405.0387 16000 -76716.002 -76716.002 -76868.92 -76868.92 295.83213 295.83213 182183.8 182183.8 -312.08866 -312.08866 Loop time of 49.8515 on 1 procs for 1000 steps with 4000 atoms Performance: 1.733 ns/day, 13.848 hours/ns, 20.060 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.281 | 49.281 | 49.281 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1912 | 0.1912 | 0.1912 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33293 | 0.33293 | 0.33293 | 0.0 | 0.67 Other | | 0.04622 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15952e+06 ave 3.15952e+06 max 3.15952e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159520 Ave neighs/atom = 789.88 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.200429973351, Press = 2.59578676787009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -76716.002 -76716.002 -76868.92 -76868.92 295.83213 295.83213 182183.8 182183.8 -312.08866 -312.08866 17000 -76720.282 -76720.282 -76872.853 -76872.853 295.15906 295.15906 182137.2 182137.2 924.2981 924.2981 Loop time of 50.9708 on 1 procs for 1000 steps with 4000 atoms Performance: 1.695 ns/day, 14.159 hours/ns, 19.619 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.3 | 50.3 | 50.3 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18154 | 0.18154 | 0.18154 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38275 | 0.38275 | 0.38275 | 0.0 | 0.75 Other | | 0.1065 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15929e+06 ave 3.15929e+06 max 3.15929e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159294 Ave neighs/atom = 789.823 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.201940343322, Press = 2.37564991754921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -76720.282 -76720.282 -76872.853 -76872.853 295.15906 295.15906 182137.2 182137.2 924.2981 924.2981 18000 -76723.211 -76723.211 -76874.01 -76874.01 291.73039 291.73039 182111.96 182111.96 1621.7865 1621.7865 Loop time of 51.9864 on 1 procs for 1000 steps with 4000 atoms Performance: 1.662 ns/day, 14.441 hours/ns, 19.236 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.155 | 51.155 | 51.155 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30177 | 0.30177 | 0.30177 | 0.0 | 0.58 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44293 | 0.44293 | 0.44293 | 0.0 | 0.85 Other | | 0.08631 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15947e+06 ave 3.15947e+06 max 3.15947e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159468 Ave neighs/atom = 789.867 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.167284804948, Press = 2.81368897265504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -76723.211 -76723.211 -76874.01 -76874.01 291.73039 291.73039 182111.96 182111.96 1621.7865 1621.7865 19000 -76718.386 -76718.386 -76875.288 -76875.288 303.53734 303.53734 182145.52 182145.52 580.89848 580.89848 Loop time of 51.2101 on 1 procs for 1000 steps with 4000 atoms Performance: 1.687 ns/day, 14.225 hours/ns, 19.527 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.449 | 50.449 | 50.449 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28202 | 0.28202 | 0.28202 | 0.0 | 0.55 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39275 | 0.39275 | 0.39275 | 0.0 | 0.77 Other | | 0.08659 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1594e+06 ave 3.1594e+06 max 3.1594e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159402 Ave neighs/atom = 789.851 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.127281784745, Press = 1.11147116816193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -76718.386 -76718.386 -76875.288 -76875.288 303.53734 303.53734 182145.52 182145.52 580.89848 580.89848 20000 -76726.142 -76726.142 -76879.055 -76879.055 295.82029 295.82029 182185.43 182185.43 -822.92763 -822.92763 Loop time of 50.8243 on 1 procs for 1000 steps with 4000 atoms Performance: 1.700 ns/day, 14.118 hours/ns, 19.676 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.133 | 50.133 | 50.133 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27158 | 0.27158 | 0.27158 | 0.0 | 0.53 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39302 | 0.39302 | 0.39302 | 0.0 | 0.77 Other | | 0.02634 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15963e+06 ave 3.15963e+06 max 3.15963e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159628 Ave neighs/atom = 789.907 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.047237782748, Press = 0.889340699403436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -76726.142 -76726.142 -76879.055 -76879.055 295.82029 295.82029 182185.43 182185.43 -822.92763 -822.92763 21000 -76720.23 -76720.23 -76870.986 -76870.986 291.64712 291.64712 182138.44 182138.44 954.02029 954.02029 Loop time of 53.7371 on 1 procs for 1000 steps with 4000 atoms Performance: 1.608 ns/day, 14.927 hours/ns, 18.609 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.879 | 52.879 | 52.879 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37864 | 0.37864 | 0.37864 | 0.0 | 0.70 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41306 | 0.41306 | 0.41306 | 0.0 | 0.77 Other | | 0.06651 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15949e+06 ave 3.15949e+06 max 3.15949e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159490 Ave neighs/atom = 789.872 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.973483426241, Press = 2.35795849905003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -76720.23 -76720.23 -76870.986 -76870.986 291.64712 291.64712 182138.44 182138.44 954.02029 954.02029 22000 -76722.218 -76722.218 -76871.342 -76871.342 288.48992 288.48992 182131.79 182131.79 1123.9174 1123.9174 Loop time of 62.2137 on 1 procs for 1000 steps with 4000 atoms Performance: 1.389 ns/day, 17.282 hours/ns, 16.074 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.392 | 61.392 | 61.392 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20277 | 0.20277 | 0.20277 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.54233 | 0.54233 | 0.54233 | 0.0 | 0.87 Other | | 0.07658 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15948e+06 ave 3.15948e+06 max 3.15948e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159484 Ave neighs/atom = 789.871 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.969427000648, Press = 0.729512264559461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -76722.218 -76722.218 -76871.342 -76871.342 288.48992 288.48992 182131.79 182131.79 1123.9174 1123.9174 23000 -76716.62 -76716.62 -76871.321 -76871.321 299.27888 299.27888 182264.24 182264.24 -2829.9445 -2829.9445 Loop time of 55.4448 on 1 procs for 1000 steps with 4000 atoms Performance: 1.558 ns/day, 15.401 hours/ns, 18.036 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.74 | 54.74 | 54.74 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21461 | 0.21461 | 0.21461 | 0.0 | 0.39 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.35381 | 0.35381 | 0.35381 | 0.0 | 0.64 Other | | 0.1368 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15944e+06 ave 3.15944e+06 max 3.15944e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159440 Ave neighs/atom = 789.86 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.05674075383, Press = 1.02110741270753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -76716.62 -76716.62 -76871.321 -76871.321 299.27888 299.27888 182264.24 182264.24 -2829.9445 -2829.9445 24000 -76720.923 -76720.923 -76871.788 -76871.788 291.85811 291.85811 182181.53 182181.53 -380.97827 -380.97827 Loop time of 57.1277 on 1 procs for 1000 steps with 4000 atoms Performance: 1.512 ns/day, 15.869 hours/ns, 17.505 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.318 | 56.318 | 56.318 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25118 | 0.25118 | 0.25118 | 0.0 | 0.44 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47234 | 0.47234 | 0.47234 | 0.0 | 0.83 Other | | 0.08644 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15922e+06 ave 3.15922e+06 max 3.15922e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159218 Ave neighs/atom = 789.804 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.0665539573, Press = 1.89397128000651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -76720.923 -76720.923 -76871.788 -76871.788 291.85811 291.85811 182181.53 182181.53 -380.97827 -380.97827 25000 -76719.8 -76719.8 -76875.367 -76875.367 300.95569 300.95569 182120.72 182120.72 1322.039 1322.039 Loop time of 59.0348 on 1 procs for 1000 steps with 4000 atoms Performance: 1.464 ns/day, 16.399 hours/ns, 16.939 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.485 | 58.485 | 58.485 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20071 | 0.20071 | 0.20071 | 0.0 | 0.34 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.32272 | 0.32272 | 0.32272 | 0.0 | 0.55 Other | | 0.02595 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15943e+06 ave 3.15943e+06 max 3.15943e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159430 Ave neighs/atom = 789.857 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.042338725778, Press = 1.59691430701504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -76719.8 -76719.8 -76875.367 -76875.367 300.95569 300.95569 182120.72 182120.72 1322.039 1322.039 26000 -76721.548 -76721.548 -76875.003 -76875.003 296.86906 296.86906 182161.72 182161.72 85.519099 85.519099 Loop time of 56.4662 on 1 procs for 1000 steps with 4000 atoms Performance: 1.530 ns/day, 15.685 hours/ns, 17.710 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.865 | 55.865 | 55.865 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27195 | 0.27195 | 0.27195 | 0.0 | 0.48 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.30297 | 0.30297 | 0.30297 | 0.0 | 0.54 Other | | 0.02597 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15946e+06 ave 3.15946e+06 max 3.15946e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159456 Ave neighs/atom = 789.864 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.958498995714, Press = 1.44128449647448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -76721.548 -76721.548 -76875.003 -76875.003 296.86906 296.86906 182161.72 182161.72 85.519099 85.519099 27000 -76724.085 -76724.085 -76876.491 -76876.491 294.83946 294.83946 182181.72 182181.72 -603.8464 -603.8464 Loop time of 57.2728 on 1 procs for 1000 steps with 4000 atoms Performance: 1.509 ns/day, 15.909 hours/ns, 17.460 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.621 | 56.621 | 56.621 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2825 | 0.2825 | 0.2825 | 0.0 | 0.49 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34269 | 0.34269 | 0.34269 | 0.0 | 0.60 Other | | 0.02609 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15945e+06 ave 3.15945e+06 max 3.15945e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159454 Ave neighs/atom = 789.864 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.940992435845, Press = 1.02105885161036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -76724.085 -76724.085 -76876.491 -76876.491 294.83946 294.83946 182181.72 182181.72 -603.8464 -603.8464 28000 -76718.428 -76718.428 -76875.357 -76875.357 303.58929 303.58929 182216.31 182216.31 -1569.059 -1569.059 Loop time of 53.2945 on 1 procs for 1000 steps with 4000 atoms Performance: 1.621 ns/day, 14.804 hours/ns, 18.764 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.465 | 52.465 | 52.465 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30302 | 0.30302 | 0.30302 | 0.0 | 0.57 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48008 | 0.48008 | 0.48008 | 0.0 | 0.90 Other | | 0.04627 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15931e+06 ave 3.15931e+06 max 3.15931e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159314 Ave neighs/atom = 789.828 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.990576986238, Press = 1.25246076318022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -76718.428 -76718.428 -76875.357 -76875.357 303.58929 303.58929 182216.31 182216.31 -1569.059 -1569.059 29000 -76719.016 -76719.016 -76872.914 -76872.914 297.72484 297.72484 182116.04 182116.04 1562.3689 1562.3689 Loop time of 45.9334 on 1 procs for 1000 steps with 4000 atoms Performance: 1.881 ns/day, 12.759 hours/ns, 21.771 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.375 | 45.375 | 45.375 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18143 | 0.18143 | 0.18143 | 0.0 | 0.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33133 | 0.33133 | 0.33133 | 0.0 | 0.72 Other | | 0.04598 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15934e+06 ave 3.15934e+06 max 3.15934e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159342 Ave neighs/atom = 789.836 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.014794734702, Press = 1.2363422679443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -76719.016 -76719.016 -76872.914 -76872.914 297.72484 297.72484 182116.04 182116.04 1562.3689 1562.3689 30000 -76722.336 -76722.336 -76871.309 -76871.309 288.1978 288.1978 182156.06 182156.06 395.77868 395.77868 Loop time of 42.834 on 1 procs for 1000 steps with 4000 atoms Performance: 2.017 ns/day, 11.898 hours/ns, 23.346 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.262 | 42.262 | 42.262 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16222 | 0.16222 | 0.16222 | 0.0 | 0.38 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36312 | 0.36312 | 0.36312 | 0.0 | 0.85 Other | | 0.04646 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15952e+06 ave 3.15952e+06 max 3.15952e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159522 Ave neighs/atom = 789.88 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.988088992312, Press = 0.448353874507952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -76722.336 -76722.336 -76871.309 -76871.309 288.1978 288.1978 182156.06 182156.06 395.77868 395.77868 31000 -76718.348 -76718.348 -76869.879 -76869.879 293.14623 293.14623 182211.13 182211.13 -1182.2548 -1182.2548 Loop time of 41.725 on 1 procs for 1000 steps with 4000 atoms Performance: 2.071 ns/day, 11.590 hours/ns, 23.966 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.195 | 41.195 | 41.195 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24175 | 0.24175 | 0.24175 | 0.0 | 0.58 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24184 | 0.24184 | 0.24184 | 0.0 | 0.58 Other | | 0.04628 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15949e+06 ave 3.15949e+06 max 3.15949e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159490 Ave neighs/atom = 789.872 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.950826797262, Press = 1.28741322202967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -76718.348 -76718.348 -76869.879 -76869.879 293.14623 293.14623 182211.13 182211.13 -1182.2548 -1182.2548 32000 -76721.09 -76721.09 -76873.258 -76873.258 294.37952 294.37952 182158.62 182158.62 255.81166 255.81166 Loop time of 42.8523 on 1 procs for 1000 steps with 4000 atoms Performance: 2.016 ns/day, 11.903 hours/ns, 23.336 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.307 | 42.307 | 42.307 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14133 | 0.14133 | 0.14133 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33754 | 0.33754 | 0.33754 | 0.0 | 0.79 Other | | 0.06622 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15921e+06 ave 3.15921e+06 max 3.15921e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159206 Ave neighs/atom = 789.802 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.964986909546, Press = 1.0434098574866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -76721.09 -76721.09 -76873.258 -76873.258 294.37952 294.37952 182158.62 182158.62 255.81166 255.81166 33000 -76720.402 -76720.402 -76873.367 -76873.367 295.92052 295.92052 182141.53 182141.53 765.14833 765.14833 Loop time of 50.0005 on 1 procs for 1000 steps with 4000 atoms Performance: 1.728 ns/day, 13.889 hours/ns, 20.000 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.361 | 49.361 | 49.361 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29106 | 0.29106 | 0.29106 | 0.0 | 0.58 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32315 | 0.32315 | 0.32315 | 0.0 | 0.65 Other | | 0.02564 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15941e+06 ave 3.15941e+06 max 3.15941e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159408 Ave neighs/atom = 789.852 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.985688169267, Press = 1.09319078115166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -76720.402 -76720.402 -76873.367 -76873.367 295.92052 295.92052 182141.53 182141.53 765.14833 765.14833 34000 -76719.937 -76719.937 -76870.759 -76870.759 291.77472 291.77472 182166.09 182166.09 138.5316 138.5316 Loop time of 50.1828 on 1 procs for 1000 steps with 4000 atoms Performance: 1.722 ns/day, 13.940 hours/ns, 19.927 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.483 | 49.483 | 49.483 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24027 | 0.24027 | 0.24027 | 0.0 | 0.48 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37318 | 0.37318 | 0.37318 | 0.0 | 0.74 Other | | 0.0866 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15946e+06 ave 3.15946e+06 max 3.15946e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159464 Ave neighs/atom = 789.866 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.01266125539, Press = 1.23141495700401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -76719.937 -76719.937 -76870.759 -76870.759 291.77472 291.77472 182166.09 182166.09 138.5316 138.5316 35000 -76721.614 -76721.614 -76873.698 -76873.698 294.21589 294.21589 182166.58 182166.58 5.4704782 5.4704782 Loop time of 47.97 on 1 procs for 1000 steps with 4000 atoms Performance: 1.801 ns/day, 13.325 hours/ns, 20.846 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.326 | 47.326 | 47.326 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24128 | 0.24128 | 0.24128 | 0.0 | 0.50 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35605 | 0.35605 | 0.35605 | 0.0 | 0.74 Other | | 0.04646 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15944e+06 ave 3.15944e+06 max 3.15944e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159436 Ave neighs/atom = 789.859 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.058730993953, Press = 0.854807178614772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -76721.614 -76721.614 -76873.698 -76873.698 294.21589 294.21589 182166.58 182166.58 5.4704782 5.4704782 36000 -76713.674 -76713.674 -76867.416 -76867.416 297.42534 297.42534 182252.91 182252.91 -2324.9948 -2324.9948 Loop time of 49.3679 on 1 procs for 1000 steps with 4000 atoms Performance: 1.750 ns/day, 13.713 hours/ns, 20.256 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.717 | 48.717 | 48.717 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14065 | 0.14065 | 0.14065 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41382 | 0.41382 | 0.41382 | 0.0 | 0.84 Other | | 0.09636 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15953e+06 ave 3.15953e+06 max 3.15953e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159526 Ave neighs/atom = 789.881 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.082006959729, Press = 0.855143840308659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -76713.674 -76713.674 -76867.416 -76867.416 297.42534 297.42534 182252.91 182252.91 -2324.9948 -2324.9948 37000 -76721.871 -76721.871 -76872.495 -76872.495 291.39073 291.39073 182128.29 182128.29 1203.0782 1203.0782 Loop time of 47.9021 on 1 procs for 1000 steps with 4000 atoms Performance: 1.804 ns/day, 13.306 hours/ns, 20.876 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.136 | 47.136 | 47.136 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22444 | 0.22444 | 0.22444 | 0.0 | 0.47 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.49545 | 0.49545 | 0.49545 | 0.0 | 1.03 Other | | 0.0461 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15917e+06 ave 3.15917e+06 max 3.15917e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159172 Ave neighs/atom = 789.793 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13191566133, Press = 1.07474382492529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -76721.871 -76721.871 -76872.495 -76872.495 291.39073 291.39073 182128.29 182128.29 1203.0782 1203.0782 38000 -76715.689 -76715.689 -76872.611 -76872.611 303.5773 303.5773 182093.1 182093.1 2288.405 2288.405 Loop time of 47.911 on 1 procs for 1000 steps with 4000 atoms Performance: 1.803 ns/day, 13.309 hours/ns, 20.872 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.361 | 47.361 | 47.361 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22015 | 0.22015 | 0.22015 | 0.0 | 0.46 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24347 | 0.24347 | 0.24347 | 0.0 | 0.51 Other | | 0.08596 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15943e+06 ave 3.15943e+06 max 3.15943e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159426 Ave neighs/atom = 789.856 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.179668042597, Press = 0.959585569314328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -76715.689 -76715.689 -76872.611 -76872.611 303.5773 303.5773 182093.1 182093.1 2288.405 2288.405 39000 -76720.728 -76720.728 -76874.181 -76874.181 296.86474 296.86474 182185.87 182185.87 -602.25186 -602.25186 Loop time of 45.4436 on 1 procs for 1000 steps with 4000 atoms Performance: 1.901 ns/day, 12.623 hours/ns, 22.005 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.834 | 44.834 | 44.834 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18082 | 0.18082 | 0.18082 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38256 | 0.38256 | 0.38256 | 0.0 | 0.84 Other | | 0.04613 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15951e+06 ave 3.15951e+06 max 3.15951e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159508 Ave neighs/atom = 789.877 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.198855302, Press = 0.513731749961143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -76720.728 -76720.728 -76874.181 -76874.181 296.86474 296.86474 182185.87 182185.87 -602.25186 -602.25186 40000 -76721.477 -76721.477 -76873.044 -76873.044 293.21614 293.21614 182132.91 182132.91 1044.3496 1044.3496 Loop time of 44.1828 on 1 procs for 1000 steps with 4000 atoms Performance: 1.956 ns/day, 12.273 hours/ns, 22.633 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.543 | 43.543 | 43.543 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.201 | 0.201 | 0.201 | 0.0 | 0.45 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39279 | 0.39279 | 0.39279 | 0.0 | 0.89 Other | | 0.04609 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15954e+06 ave 3.15954e+06 max 3.15954e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159544 Ave neighs/atom = 789.886 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.207666618485, Press = 0.982995578644144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -76721.477 -76721.477 -76873.044 -76873.044 293.21614 293.21614 182132.91 182132.91 1044.3496 1044.3496 41000 -76715.43 -76715.43 -76869.635 -76869.635 298.31945 298.31945 182144.09 182144.09 876.01083 876.01083 Loop time of 44.197 on 1 procs for 1000 steps with 4000 atoms Performance: 1.955 ns/day, 12.277 hours/ns, 22.626 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.727 | 43.727 | 43.727 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.222 | 0.222 | 0.222 | 0.0 | 0.50 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.22187 | 0.22187 | 0.22187 | 0.0 | 0.50 Other | | 0.026 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15947e+06 ave 3.15947e+06 max 3.15947e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159474 Ave neighs/atom = 789.869 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.223879303256, Press = 0.817904821166115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -76715.43 -76715.43 -76869.635 -76869.635 298.31945 298.31945 182144.09 182144.09 876.01083 876.01083 42000 -76722.05 -76722.05 -76874.024 -76874.024 294.00545 294.00545 182207.73 182207.73 -1266.9773 -1266.9773 Loop time of 44.2978 on 1 procs for 1000 steps with 4000 atoms Performance: 1.950 ns/day, 12.305 hours/ns, 22.574 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.666 | 43.666 | 43.666 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20114 | 0.20114 | 0.20114 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38179 | 0.38179 | 0.38179 | 0.0 | 0.86 Other | | 0.04855 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15945e+06 ave 3.15945e+06 max 3.15945e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159454 Ave neighs/atom = 789.864 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.252912859344, Press = 0.211382049991481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -76722.05 -76722.05 -76874.024 -76874.024 294.00545 294.00545 182207.73 182207.73 -1266.9773 -1266.9773 43000 -76718.85 -76718.85 -76871.202 -76871.202 294.73587 294.73587 182186.6 182186.6 -503.37728 -503.37728 Loop time of 44.1848 on 1 procs for 1000 steps with 4000 atoms Performance: 1.955 ns/day, 12.274 hours/ns, 22.632 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.594 | 43.594 | 43.594 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22143 | 0.22143 | 0.22143 | 0.0 | 0.50 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32156 | 0.32156 | 0.32156 | 0.0 | 0.73 Other | | 0.04794 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15936e+06 ave 3.15936e+06 max 3.15936e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159364 Ave neighs/atom = 789.841 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.296311141615, Press = 0.754058439553937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -76718.85 -76718.85 -76871.202 -76871.202 294.73587 294.73587 182186.6 182186.6 -503.37728 -503.37728 44000 -76721.858 -76721.858 -76873.715 -76873.715 293.77693 293.77693 182123.89 182123.89 1273.4036 1273.4036 Loop time of 44.3015 on 1 procs for 1000 steps with 4000 atoms Performance: 1.950 ns/day, 12.306 hours/ns, 22.573 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.763 | 43.763 | 43.763 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18104 | 0.18104 | 0.18104 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27091 | 0.27091 | 0.27091 | 0.0 | 0.61 Other | | 0.08614 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1594e+06 ave 3.1594e+06 max 3.1594e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159396 Ave neighs/atom = 789.849 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.281347800131, Press = 0.906908808948965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -76721.858 -76721.858 -76873.715 -76873.715 293.77693 293.77693 182123.89 182123.89 1273.4036 1273.4036 45000 -76720.682 -76720.682 -76871.201 -76871.201 291.18916 291.18916 182188.45 182188.45 -568.8154 -568.8154 Loop time of 46.4973 on 1 procs for 1000 steps with 4000 atoms Performance: 1.858 ns/day, 12.916 hours/ns, 21.507 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.866 | 45.866 | 45.866 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20191 | 0.20191 | 0.20191 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38333 | 0.38333 | 0.38333 | 0.0 | 0.82 Other | | 0.04624 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15945e+06 ave 3.15945e+06 max 3.15945e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159446 Ave neighs/atom = 789.861 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.284644311438, Press = 0.423076709612963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -76720.682 -76720.682 -76871.201 -76871.201 291.18916 291.18916 182188.45 182188.45 -568.8154 -568.8154 46000 -76722.453 -76722.453 -76870.91 -76870.91 287.20137 287.20137 182223.23 182223.23 -1616.6284 -1616.6284 Loop time of 50.779 on 1 procs for 1000 steps with 4000 atoms Performance: 1.701 ns/day, 14.105 hours/ns, 19.693 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.944 | 49.944 | 49.944 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31865 | 0.31865 | 0.31865 | 0.0 | 0.63 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38922 | 0.38922 | 0.38922 | 0.0 | 0.77 Other | | 0.1266 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15933e+06 ave 3.15933e+06 max 3.15933e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159326 Ave neighs/atom = 789.832 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.260884275894, Press = 0.406981460058473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -76722.453 -76722.453 -76870.91 -76870.91 287.20137 287.20137 182223.23 182223.23 -1616.6284 -1616.6284 47000 -76719.122 -76719.122 -76872.149 -76872.149 296.0417 296.0417 182178.41 182178.41 -298.43934 -298.43934 Loop time of 48.5684 on 1 procs for 1000 steps with 4000 atoms Performance: 1.779 ns/day, 13.491 hours/ns, 20.590 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.906 | 47.906 | 47.906 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24215 | 0.24215 | 0.24215 | 0.0 | 0.50 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32368 | 0.32368 | 0.32368 | 0.0 | 0.67 Other | | 0.09638 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15931e+06 ave 3.15931e+06 max 3.15931e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159312 Ave neighs/atom = 789.828 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.225628939801, Press = 0.672063036236806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -76719.122 -76719.122 -76872.149 -76872.149 296.0417 296.0417 182178.41 182178.41 -298.43934 -298.43934 48000 -76723.821 -76723.821 -76871.653 -76871.653 285.99092 285.99092 182129.34 182129.34 1182.9731 1182.9731 Loop time of 47.9144 on 1 procs for 1000 steps with 4000 atoms Performance: 1.803 ns/day, 13.310 hours/ns, 20.871 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.332 | 47.332 | 47.332 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1607 | 0.1607 | 0.1607 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37434 | 0.37434 | 0.37434 | 0.0 | 0.78 Other | | 0.04743 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15931e+06 ave 3.15931e+06 max 3.15931e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159310 Ave neighs/atom = 789.827 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.194540122299, Press = 0.531343146690002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -76723.821 -76723.821 -76871.653 -76871.653 285.99092 285.99092 182129.34 182129.34 1182.9731 1182.9731 49000 -76716.87 -76716.87 -76869.25 -76869.25 294.78948 294.78948 182194.16 182194.16 -636.14519 -636.14519 Loop time of 44.3405 on 1 procs for 1000 steps with 4000 atoms Performance: 1.949 ns/day, 12.317 hours/ns, 22.553 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.774 | 43.774 | 43.774 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2036 | 0.2036 | 0.2036 | 0.0 | 0.46 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33596 | 0.33596 | 0.33596 | 0.0 | 0.76 Other | | 0.02644 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15953e+06 ave 3.15953e+06 max 3.15953e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159530 Ave neighs/atom = 789.883 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.211473825339, Press = 0.635380201245104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -76716.87 -76716.87 -76869.25 -76869.25 294.78948 294.78948 182194.16 182194.16 -636.14519 -636.14519 50000 -76722.33 -76722.33 -76871.506 -76871.506 288.59037 288.59037 182197.23 182197.23 -851.79427 -851.79427 Loop time of 47.0105 on 1 procs for 1000 steps with 4000 atoms Performance: 1.838 ns/day, 13.058 hours/ns, 21.272 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.358 | 46.358 | 46.358 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24261 | 0.24261 | 0.24261 | 0.0 | 0.52 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38367 | 0.38367 | 0.38367 | 0.0 | 0.82 Other | | 0.02649 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15938e+06 ave 3.15938e+06 max 3.15938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159380 Ave neighs/atom = 789.845 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.262217979283, Press = 0.705058945449825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -76722.33 -76722.33 -76871.506 -76871.506 288.59037 288.59037 182197.23 182197.23 -851.79427 -851.79427 51000 -76718.116 -76718.116 -76867.74 -76867.74 289.45703 289.45703 182092.1 182092.1 2510.6159 2510.6159 Loop time of 46.9894 on 1 procs for 1000 steps with 4000 atoms Performance: 1.839 ns/day, 13.053 hours/ns, 21.281 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.417 | 46.417 | 46.417 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25246 | 0.25246 | 0.25246 | 0.0 | 0.54 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26364 | 0.26364 | 0.26364 | 0.0 | 0.56 Other | | 0.0566 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15944e+06 ave 3.15944e+06 max 3.15944e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159436 Ave neighs/atom = 789.859 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.271273783735, Press = 0.586412783807089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -76718.116 -76718.116 -76867.74 -76867.74 289.45703 289.45703 182092.1 182092.1 2510.6159 2510.6159 52000 -76721.607 -76721.607 -76873.663 -76873.663 294.16177 294.16177 182203.9 182203.9 -1143.3056 -1143.3056 Loop time of 47.5094 on 1 procs for 1000 steps with 4000 atoms Performance: 1.819 ns/day, 13.197 hours/ns, 21.048 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.888 | 46.888 | 46.888 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15224 | 0.15224 | 0.15224 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.4227 | 0.4227 | 0.4227 | 0.0 | 0.89 Other | | 0.04641 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15938e+06 ave 3.15938e+06 max 3.15938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159376 Ave neighs/atom = 789.844 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.28497789824, Press = 0.360349166812969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -76721.607 -76721.607 -76873.663 -76873.663 294.16177 294.16177 182203.9 182203.9 -1143.3056 -1143.3056 53000 -76717.77 -76717.77 -76869.199 -76869.199 292.95083 292.95083 182196.66 182196.66 -723.96644 -723.96644 Loop time of 48.3851 on 1 procs for 1000 steps with 4000 atoms Performance: 1.786 ns/day, 13.440 hours/ns, 20.668 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.651 | 47.651 | 47.651 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26266 | 0.26266 | 0.26266 | 0.0 | 0.54 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.40531 | 0.40531 | 0.40531 | 0.0 | 0.84 Other | | 0.06645 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1594e+06 ave 3.1594e+06 max 3.1594e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159404 Ave neighs/atom = 789.851 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.3047010164, Press = 0.774684124728172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -76717.77 -76717.77 -76869.199 -76869.199 292.95083 292.95083 182196.66 182196.66 -723.96644 -723.96644 54000 -76723.236 -76723.236 -76876.384 -76876.384 296.2756 296.2756 182146.1 182146.1 486.77145 486.77145 Loop time of 44.6463 on 1 procs for 1000 steps with 4000 atoms Performance: 1.935 ns/day, 12.402 hours/ns, 22.398 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.135 | 44.135 | 44.135 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20177 | 0.20177 | 0.20177 | 0.0 | 0.45 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28372 | 0.28372 | 0.28372 | 0.0 | 0.64 Other | | 0.02628 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15922e+06 ave 3.15922e+06 max 3.15922e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159216 Ave neighs/atom = 789.804 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.298408959703, Press = 0.491546516033161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -76723.236 -76723.236 -76876.384 -76876.384 296.2756 296.2756 182146.1 182146.1 486.77145 486.77145 55000 -76718.425 -76718.425 -76869.646 -76869.646 292.54782 292.54782 182230.28 182230.28 -1753.1466 -1753.1466 Loop time of 43.8641 on 1 procs for 1000 steps with 4000 atoms Performance: 1.970 ns/day, 12.184 hours/ns, 22.798 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.221 | 43.221 | 43.221 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19426 | 0.19426 | 0.19426 | 0.0 | 0.44 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.3829 | 0.3829 | 0.3829 | 0.0 | 0.87 Other | | 0.06638 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15945e+06 ave 3.15945e+06 max 3.15945e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159448 Ave neighs/atom = 789.862 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.28821041009, Press = 0.338154669734326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -76718.425 -76718.425 -76869.646 -76869.646 292.54782 292.54782 182230.28 182230.28 -1753.1466 -1753.1466 56000 -76723.414 -76723.414 -76872.826 -76872.826 289.04833 289.04833 182165.54 182165.54 44.960654 44.960654 Loop time of 44.8585 on 1 procs for 1000 steps with 4000 atoms Performance: 1.926 ns/day, 12.461 hours/ns, 22.292 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.099 | 44.099 | 44.099 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25502 | 0.25502 | 0.25502 | 0.0 | 0.57 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47824 | 0.47824 | 0.47824 | 0.0 | 1.07 Other | | 0.02663 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15919e+06 ave 3.15919e+06 max 3.15919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159194 Ave neighs/atom = 789.798 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.284788430956, Press = 0.626832454200868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -76723.414 -76723.414 -76872.826 -76872.826 289.04833 289.04833 182165.54 182165.54 44.960654 44.960654 57000 -76721.139 -76721.139 -76872.31 -76872.31 292.45044 292.45044 182138.22 182138.22 905.93763 905.93763 Loop time of 43.5502 on 1 procs for 1000 steps with 4000 atoms Performance: 1.984 ns/day, 12.097 hours/ns, 22.962 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.94 | 42.94 | 42.94 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20203 | 0.20203 | 0.20203 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36237 | 0.36237 | 0.36237 | 0.0 | 0.83 Other | | 0.04612 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1594e+06 ave 3.1594e+06 max 3.1594e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159404 Ave neighs/atom = 789.851 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.312298584502, Press = 0.535132227483929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -76721.139 -76721.139 -76872.31 -76872.31 292.45044 292.45044 182138.22 182138.22 905.93763 905.93763 58000 -76714.543 -76714.543 -76869.705 -76869.705 300.1716 300.1716 182183.37 182183.37 -321.73459 -321.73459 Loop time of 41.5798 on 1 procs for 1000 steps with 4000 atoms Performance: 2.078 ns/day, 11.550 hours/ns, 24.050 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.986 | 40.986 | 40.986 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28367 | 0.28367 | 0.28367 | 0.0 | 0.68 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24392 | 0.24392 | 0.24392 | 0.0 | 0.59 Other | | 0.06639 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15948e+06 ave 3.15948e+06 max 3.15948e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159480 Ave neighs/atom = 789.87 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.328063686396, Press = 0.56890817217462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -76714.543 -76714.543 -76869.705 -76869.705 300.1716 300.1716 182183.37 182183.37 -321.73459 -321.73459 59000 -76721.237 -76721.237 -76871.84 -76871.84 291.3513 291.3513 182219.53 182219.53 -1527.8784 -1527.8784 Loop time of 46.422 on 1 procs for 1000 steps with 4000 atoms Performance: 1.861 ns/day, 12.895 hours/ns, 21.542 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.727 | 45.727 | 45.727 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31591 | 0.31591 | 0.31591 | 0.0 | 0.68 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33272 | 0.33272 | 0.33272 | 0.0 | 0.72 Other | | 0.04614 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15933e+06 ave 3.15933e+06 max 3.15933e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159326 Ave neighs/atom = 789.832 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.331402783818, Press = 0.62990834015029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -76721.237 -76721.237 -76871.84 -76871.84 291.3513 291.3513 182219.53 182219.53 -1527.8784 -1527.8784 60000 -76723.268 -76723.268 -76872.356 -76872.356 288.42075 288.42075 182121.07 182121.07 1410.4119 1410.4119 Loop time of 46.3933 on 1 procs for 1000 steps with 4000 atoms Performance: 1.862 ns/day, 12.887 hours/ns, 21.555 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.63 | 45.63 | 45.63 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25303 | 0.25303 | 0.25303 | 0.0 | 0.55 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46396 | 0.46396 | 0.46396 | 0.0 | 1.00 Other | | 0.04663 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15925e+06 ave 3.15925e+06 max 3.15925e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159250 Ave neighs/atom = 789.812 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.342313539629, Press = 0.628837791143952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -76723.268 -76723.268 -76872.356 -76872.356 288.42075 288.42075 182121.07 182121.07 1410.4119 1410.4119 61000 -76720.84 -76720.84 -76871.007 -76871.007 290.50789 290.50789 182164.32 182164.32 167.94837 167.94837 Loop time of 43.2602 on 1 procs for 1000 steps with 4000 atoms Performance: 1.997 ns/day, 12.017 hours/ns, 23.116 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.629 | 42.629 | 42.629 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2628 | 0.2628 | 0.2628 | 0.0 | 0.61 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32177 | 0.32177 | 0.32177 | 0.0 | 0.74 Other | | 0.04649 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15944e+06 ave 3.15944e+06 max 3.15944e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159442 Ave neighs/atom = 789.861 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.331017797007, Press = 0.49972543617097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -76720.84 -76720.84 -76871.007 -76871.007 290.50789 290.50789 182164.32 182164.32 167.94837 167.94837 62000 -76723.232 -76723.232 -76876.248 -76876.248 296.01966 296.01966 182206.96 182206.96 -1340.0847 -1340.0847 Loop time of 40.2323 on 1 procs for 1000 steps with 4000 atoms Performance: 2.148 ns/day, 11.176 hours/ns, 24.856 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.8 | 39.8 | 39.8 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16356 | 0.16356 | 0.16356 | 0.0 | 0.41 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24256 | 0.24256 | 0.24256 | 0.0 | 0.60 Other | | 0.02647 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1594e+06 ave 3.1594e+06 max 3.1594e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159400 Ave neighs/atom = 789.85 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.329566475806, Press = 0.556319563685529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -76723.232 -76723.232 -76876.248 -76876.248 296.01966 296.01966 182206.96 182206.96 -1340.0847 -1340.0847 63000 -76714.56 -76714.56 -76870.188 -76870.188 301.0717 301.0717 182195.6 182195.6 -716.30752 -716.30752 Loop time of 40.1431 on 1 procs for 1000 steps with 4000 atoms Performance: 2.152 ns/day, 11.151 hours/ns, 24.911 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.689 | 39.689 | 39.689 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14305 | 0.14305 | 0.14305 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24429 | 0.24429 | 0.24429 | 0.0 | 0.61 Other | | 0.06689 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15933e+06 ave 3.15933e+06 max 3.15933e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159328 Ave neighs/atom = 789.832 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.354610520098, Press = 0.47611537789651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -76714.56 -76714.56 -76870.188 -76870.188 301.0717 301.0717 182195.6 182195.6 -716.30752 -716.30752 64000 -76721.478 -76721.478 -76871.02 -76871.02 289.29944 289.29944 182177.1 182177.1 -216.72112 -216.72112 Loop time of 56.6428 on 1 procs for 1000 steps with 4000 atoms Performance: 1.525 ns/day, 15.734 hours/ns, 17.654 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.914 | 55.914 | 55.914 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24571 | 0.24571 | 0.24571 | 0.0 | 0.43 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.43728 | 0.43728 | 0.43728 | 0.0 | 0.77 Other | | 0.04562 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1593e+06 ave 3.1593e+06 max 3.1593e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159304 Ave neighs/atom = 789.826 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.366798169715, Press = 0.46593358496292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -76721.478 -76721.478 -76871.02 -76871.02 289.29944 289.29944 182177.1 182177.1 -216.72112 -216.72112 65000 -76717.339 -76717.339 -76874.589 -76874.589 304.21241 304.21241 182239.56 182239.56 -2224.2707 -2224.2707 Loop time of 60.9093 on 1 procs for 1000 steps with 4000 atoms Performance: 1.419 ns/day, 16.919 hours/ns, 16.418 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.167 | 60.167 | 60.167 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23348 | 0.23348 | 0.23348 | 0.0 | 0.38 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.47365 | 0.47365 | 0.47365 | 0.0 | 0.78 Other | | 0.03486 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15945e+06 ave 3.15945e+06 max 3.15945e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159450 Ave neighs/atom = 789.862 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.397875303746, Press = 0.16065919351186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -76717.339 -76717.339 -76874.589 -76874.589 304.21241 304.21241 182239.56 182239.56 -2224.2707 -2224.2707 66000 -76718.962 -76718.962 -76873.254 -76873.254 298.48846 298.48846 182193.28 182193.28 -789.992 -789.992 Loop time of 52.3453 on 1 procs for 1000 steps with 4000 atoms Performance: 1.651 ns/day, 14.540 hours/ns, 19.104 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.772 | 51.772 | 51.772 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28027 | 0.28027 | 0.28027 | 0.0 | 0.54 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24718 | 0.24718 | 0.24718 | 0.0 | 0.47 Other | | 0.04589 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15935e+06 ave 3.15935e+06 max 3.15935e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159346 Ave neighs/atom = 789.837 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.390198977754, Press = 0.590164865524418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -76718.962 -76718.962 -76873.254 -76873.254 298.48846 298.48846 182193.28 182193.28 -789.992 -789.992 67000 -76724.698 -76724.698 -76875.038 -76875.038 290.84324 290.84324 182143.59 182143.59 615.54779 615.54779 Loop time of 60.6535 on 1 procs for 1000 steps with 4000 atoms Performance: 1.424 ns/day, 16.848 hours/ns, 16.487 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.798 | 59.798 | 59.798 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36496 | 0.36496 | 0.36496 | 0.0 | 0.60 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.45411 | 0.45411 | 0.45411 | 0.0 | 0.75 Other | | 0.03642 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15935e+06 ave 3.15935e+06 max 3.15935e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159352 Ave neighs/atom = 789.838 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.388004622723, Press = 0.567612055143858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -76724.698 -76724.698 -76875.038 -76875.038 290.84324 290.84324 182143.59 182143.59 615.54779 615.54779 68000 -76720.323 -76720.323 -76872.887 -76872.887 295.14596 295.14596 182149.88 182149.88 529.2582 529.2582 Loop time of 53.7847 on 1 procs for 1000 steps with 4000 atoms Performance: 1.606 ns/day, 14.940 hours/ns, 18.593 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.963 | 52.963 | 52.963 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22613 | 0.22613 | 0.22613 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49432 | 0.49432 | 0.49432 | 0.0 | 0.92 Other | | 0.1017 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15948e+06 ave 3.15948e+06 max 3.15948e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159484 Ave neighs/atom = 789.871 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.392935734612, Press = 0.517367512442976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -76720.323 -76720.323 -76872.887 -76872.887 295.14596 295.14596 182149.88 182149.88 529.2582 529.2582 69000 -76722.696 -76722.696 -76871.177 -76871.177 287.24642 287.24642 182163.38 182163.38 180.36372 180.36372 Loop time of 49.0197 on 1 procs for 1000 steps with 4000 atoms Performance: 1.763 ns/day, 13.617 hours/ns, 20.400 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.422 | 48.422 | 48.422 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26539 | 0.26539 | 0.26539 | 0.0 | 0.54 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.28617 | 0.28617 | 0.28617 | 0.0 | 0.58 Other | | 0.04581 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15952e+06 ave 3.15952e+06 max 3.15952e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159524 Ave neighs/atom = 789.881 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.379265608022, Press = 0.351937412726255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -76722.696 -76722.696 -76871.177 -76871.177 287.24642 287.24642 182163.38 182163.38 180.36372 180.36372 70000 -76724.647 -76724.647 -76873.669 -76873.669 288.29293 288.29293 182142.5 182142.5 700.58965 700.58965 Loop time of 55.0519 on 1 procs for 1000 steps with 4000 atoms Performance: 1.569 ns/day, 15.292 hours/ns, 18.165 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.438 | 54.438 | 54.438 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22277 | 0.22277 | 0.22277 | 0.0 | 0.40 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.33384 | 0.33384 | 0.33384 | 0.0 | 0.61 Other | | 0.05712 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15943e+06 ave 3.15943e+06 max 3.15943e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159430 Ave neighs/atom = 789.857 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.38210113016, Press = 0.325546815682935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -76724.647 -76724.647 -76873.669 -76873.669 288.29293 288.29293 182142.5 182142.5 700.58965 700.58965 71000 -76717.931 -76717.931 -76870.846 -76870.846 295.8242 295.8242 182206.58 182206.58 -1082.5802 -1082.5802 Loop time of 54.8834 on 1 procs for 1000 steps with 4000 atoms Performance: 1.574 ns/day, 15.245 hours/ns, 18.220 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.298 | 54.298 | 54.298 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1959 | 0.1959 | 0.1959 | 0.0 | 0.36 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.31745 | 0.31745 | 0.31745 | 0.0 | 0.58 Other | | 0.07177 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15947e+06 ave 3.15947e+06 max 3.15947e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159474 Ave neighs/atom = 789.869 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.377363011618, Press = 0.286508204298242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -76717.931 -76717.931 -76870.846 -76870.846 295.8242 295.8242 182206.58 182206.58 -1082.5802 -1082.5802 72000 -76723.43 -76723.43 -76875.363 -76875.363 293.92509 293.92509 182170.16 182170.16 -195.96808 -195.96808 Loop time of 45.2172 on 1 procs for 1000 steps with 4000 atoms Performance: 1.911 ns/day, 12.560 hours/ns, 22.115 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.556 | 44.556 | 44.556 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24108 | 0.24108 | 0.24108 | 0.0 | 0.53 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3538 | 0.3538 | 0.3538 | 0.0 | 0.78 Other | | 0.06599 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15928e+06 ave 3.15928e+06 max 3.15928e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159278 Ave neighs/atom = 789.819 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.381601753946, Press = 0.556942373543995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -76723.43 -76723.43 -76875.363 -76875.363 293.92509 293.92509 182170.16 182170.16 -195.96808 -195.96808 73000 -76720.039 -76720.039 -76872.776 -76872.776 295.48043 295.48043 182187.09 182187.09 -579.367 -579.367 Loop time of 52.2661 on 1 procs for 1000 steps with 4000 atoms Performance: 1.653 ns/day, 14.518 hours/ns, 19.133 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.422 | 51.422 | 51.422 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38697 | 0.38697 | 0.38697 | 0.0 | 0.74 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43108 | 0.43108 | 0.43108 | 0.0 | 0.82 Other | | 0.02555 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15944e+06 ave 3.15944e+06 max 3.15944e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159442 Ave neighs/atom = 789.861 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.363871793606, Press = 0.373018758040758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -76720.039 -76720.039 -76872.776 -76872.776 295.48043 295.48043 182187.09 182187.09 -579.367 -579.367 74000 -76725.464 -76725.464 -76875.1 -76875.1 289.48138 289.48138 182188.52 182188.52 -753.84651 -753.84651 Loop time of 52.2892 on 1 procs for 1000 steps with 4000 atoms Performance: 1.652 ns/day, 14.525 hours/ns, 19.124 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.56 | 51.56 | 51.56 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31037 | 0.31037 | 0.31037 | 0.0 | 0.59 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.37314 | 0.37314 | 0.37314 | 0.0 | 0.71 Other | | 0.04584 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15932e+06 ave 3.15932e+06 max 3.15932e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159316 Ave neighs/atom = 789.829 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.336416501156, Press = 0.432920270509428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -76725.464 -76725.464 -76875.1 -76875.1 289.48138 289.48138 182188.52 182188.52 -753.84651 -753.84651 75000 -76719.296 -76719.296 -76871.249 -76871.249 293.96354 293.96354 182082.71 182082.71 2641.6317 2641.6317 Loop time of 48.8097 on 1 procs for 1000 steps with 4000 atoms Performance: 1.770 ns/day, 13.558 hours/ns, 20.488 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.172 | 48.172 | 48.172 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20932 | 0.20932 | 0.20932 | 0.0 | 0.43 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.4004 | 0.4004 | 0.4004 | 0.0 | 0.82 Other | | 0.02742 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15945e+06 ave 3.15945e+06 max 3.15945e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159452 Ave neighs/atom = 789.863 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.312359900353, Press = 0.665748266343546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -76719.296 -76719.296 -76871.249 -76871.249 293.96354 293.96354 182082.71 182082.71 2641.6317 2641.6317 76000 -76722.668 -76722.668 -76872.882 -76872.882 290.60043 290.60043 182157.57 182157.57 277.68331 277.68331 Loop time of 52.5295 on 1 procs for 1000 steps with 4000 atoms Performance: 1.645 ns/day, 14.592 hours/ns, 19.037 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.823 | 51.823 | 51.823 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24426 | 0.24426 | 0.24426 | 0.0 | 0.46 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.43583 | 0.43583 | 0.43583 | 0.0 | 0.83 Other | | 0.02608 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15952e+06 ave 3.15952e+06 max 3.15952e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159516 Ave neighs/atom = 789.879 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.292067753031, Press = 0.292799558617124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -76722.668 -76722.668 -76872.882 -76872.882 290.60043 290.60043 182157.57 182157.57 277.68331 277.68331 77000 -76726.069 -76726.069 -76874.916 -76874.916 287.95368 287.95368 182168.8 182168.8 -160.84273 -160.84273 Loop time of 46.282 on 1 procs for 1000 steps with 4000 atoms Performance: 1.867 ns/day, 12.856 hours/ns, 21.607 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.765 | 45.765 | 45.765 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18868 | 0.18868 | 0.18868 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27577 | 0.27577 | 0.27577 | 0.0 | 0.60 Other | | 0.05209 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15937e+06 ave 3.15937e+06 max 3.15937e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159370 Ave neighs/atom = 789.842 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.285306493742, Press = 0.403615449171858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -76726.069 -76726.069 -76874.916 -76874.916 287.95368 287.95368 182168.8 182168.8 -160.84273 -160.84273 78000 -76720.366 -76720.366 -76873.547 -76873.547 296.3383 296.3383 182147.11 182147.11 590.91342 590.91342 Loop time of 33.0393 on 1 procs for 1000 steps with 4000 atoms Performance: 2.615 ns/day, 9.178 hours/ns, 30.267 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.711 | 32.711 | 32.711 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10497 | 0.10497 | 0.10497 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.19517 | 0.19517 | 0.19517 | 0.0 | 0.59 Other | | 0.02858 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15938e+06 ave 3.15938e+06 max 3.15938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159382 Ave neighs/atom = 789.846 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.254364831729, Press = 0.407597204355116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -76720.366 -76720.366 -76873.547 -76873.547 296.3383 296.3383 182147.11 182147.11 590.91342 590.91342 79000 -76723.178 -76723.178 -76869.907 -76869.907 283.85787 283.85787 182214.86 182214.86 -1325.5835 -1325.5835 Loop time of 30.0953 on 1 procs for 1000 steps with 4000 atoms Performance: 2.871 ns/day, 8.360 hours/ns, 33.228 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.679 | 29.679 | 29.679 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1683 | 0.1683 | 0.1683 | 0.0 | 0.56 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22049 | 0.22049 | 0.22049 | 0.0 | 0.73 Other | | 0.02703 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15939e+06 ave 3.15939e+06 max 3.15939e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159394 Ave neighs/atom = 789.848 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 182168.229363419 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0