# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.520000368356705*${_u_distance} variable latticeconst_converted equal 3.520000368356705*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52000036835671 Lattice spacing in x,y,z = 3.52 3.52 3.52 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000334978 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005 pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43614.2216922624 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2216922624/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2216922624/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2216922624/(1*1*${_u_distance}) variable V0_metal equal 43614.2216922624/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43614.2216922624*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43614.2216922624 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17627.791 -17627.791 -17800 -17800 333.15 333.15 43614.222 43614.222 4217.3917 4217.3917 1000 -17434.506 -17434.506 -17615.816 -17615.816 350.75614 350.75614 44339.513 44339.513 -2424.8966 -2424.8966 Loop time of 34.0454 on 1 procs for 1000 steps with 4000 atoms Performance: 2.538 ns/day, 9.457 hours/ns, 29.373 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.561 | 33.561 | 33.561 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11164 | 0.11164 | 0.11164 | 0.0 | 0.33 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.35204 | 0.35204 | 0.35204 | 0.0 | 1.03 Other | | 0.02117 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17434.506 -17434.506 -17615.816 -17615.816 350.75614 350.75614 44339.513 44339.513 -2424.8966 -2424.8966 2000 -17453.284 -17453.284 -17624.242 -17624.242 330.72965 330.72965 44233.639 44233.639 208.97464 208.97464 Loop time of 34.4769 on 1 procs for 1000 steps with 4000 atoms Performance: 2.506 ns/day, 9.577 hours/ns, 29.005 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.906 | 33.906 | 33.906 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091474 | 0.091474 | 0.091474 | 0.0 | 0.27 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.4183 | 0.4183 | 0.4183 | 0.0 | 1.21 Other | | 0.06124 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 692968 ave 692968 max 692968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692968 Ave neighs/atom = 173.242 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17453.284 -17453.284 -17624.242 -17624.242 330.72965 330.72965 44233.639 44233.639 208.97464 208.97464 3000 -17442.81 -17442.81 -17616.605 -17616.605 336.21902 336.21902 44311.177 44311.177 -1574.0092 -1574.0092 Loop time of 36.2548 on 1 procs for 1000 steps with 4000 atoms Performance: 2.383 ns/day, 10.071 hours/ns, 27.583 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.605 | 35.605 | 35.605 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11248 | 0.11248 | 0.11248 | 0.0 | 0.31 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.43569 | 0.43569 | 0.43569 | 0.0 | 1.20 Other | | 0.1016 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694718 ave 694718 max 694718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694718 Ave neighs/atom = 173.679 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17442.81 -17442.81 -17616.605 -17616.605 336.21902 336.21902 44311.177 44311.177 -1574.0092 -1574.0092 4000 -17448.506 -17448.506 -17624.702 -17624.702 340.86358 340.86358 44229.344 44229.344 529.25123 529.25123 Loop time of 34.8621 on 1 procs for 1000 steps with 4000 atoms Performance: 2.478 ns/day, 9.684 hours/ns, 28.684 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.224 | 34.224 | 34.224 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13233 | 0.13233 | 0.13233 | 0.0 | 0.38 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.48479 | 0.48479 | 0.48479 | 0.0 | 1.39 Other | | 0.02133 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693112 ave 693112 max 693112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693112 Ave neighs/atom = 173.278 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17448.506 -17448.506 -17624.702 -17624.702 340.86358 340.86358 44229.344 44229.344 529.25123 529.25123 5000 -17444.577 -17444.577 -17617.953 -17617.953 335.40939 335.40939 44258.752 44258.752 307.2133 307.2133 Loop time of 34.1959 on 1 procs for 1000 steps with 4000 atoms Performance: 2.527 ns/day, 9.499 hours/ns, 29.243 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.614 | 33.614 | 33.614 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11212 | 0.11212 | 0.11212 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.44837 | 0.44837 | 0.44837 | 0.0 | 1.31 Other | | 0.02127 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695072 ave 695072 max 695072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695072 Ave neighs/atom = 173.768 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 335.701920861508, Press = 1138.62408560436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17444.577 -17444.577 -17617.953 -17617.953 335.40939 335.40939 44258.752 44258.752 307.2133 307.2133 6000 -17449.381 -17449.381 -17618.971 -17618.971 328.0837 328.0837 44279.395 44279.395 -826.95105 -826.95105 Loop time of 33.4363 on 1 procs for 1000 steps with 4000 atoms Performance: 2.584 ns/day, 9.288 hours/ns, 29.908 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.796 | 32.796 | 32.796 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13253 | 0.13253 | 0.13253 | 0.0 | 0.40 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.44585 | 0.44585 | 0.44585 | 0.0 | 1.33 Other | | 0.06158 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693598 ave 693598 max 693598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693598 Ave neighs/atom = 173.399 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.862545188095, Press = 9.36274052476232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17449.381 -17449.381 -17618.971 -17618.971 328.0837 328.0837 44279.395 44279.395 -826.95105 -826.95105 7000 -17444.965 -17444.965 -17612.742 -17612.742 324.57578 324.57578 44211.176 44211.176 2496.026 2496.026 Loop time of 34.1705 on 1 procs for 1000 steps with 4000 atoms Performance: 2.528 ns/day, 9.492 hours/ns, 29.265 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.636 | 33.636 | 33.636 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1517 | 0.1517 | 0.1517 | 0.0 | 0.44 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32177 | 0.32177 | 0.32177 | 0.0 | 0.94 Other | | 0.06127 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693644 ave 693644 max 693644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693644 Ave neighs/atom = 173.411 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.326925364889, Press = 37.3407772811999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17444.965 -17444.965 -17612.742 -17612.742 324.57578 324.57578 44211.176 44211.176 2496.026 2496.026 8000 -17445.459 -17445.459 -17615.839 -17615.839 329.61274 329.61274 44317.714 44317.714 -1752.5188 -1752.5188 Loop time of 34.8891 on 1 procs for 1000 steps with 4000 atoms Performance: 2.476 ns/day, 9.691 hours/ns, 28.662 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.172 | 34.172 | 34.172 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19217 | 0.19217 | 0.19217 | 0.0 | 0.55 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.5033 | 0.5033 | 0.5033 | 0.0 | 1.44 Other | | 0.02143 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694018 ave 694018 max 694018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694018 Ave neighs/atom = 173.505 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.081301765137, Press = 10.6817452169446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17445.459 -17445.459 -17615.839 -17615.839 329.61274 329.61274 44317.714 44317.714 -1752.5188 -1752.5188 9000 -17451.626 -17451.626 -17620.501 -17620.501 326.70155 326.70155 44231.28 44231.28 863.70973 863.70973 Loop time of 32.682 on 1 procs for 1000 steps with 4000 atoms Performance: 2.644 ns/day, 9.078 hours/ns, 30.598 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.087 | 32.087 | 32.087 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11177 | 0.11177 | 0.11177 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38182 | 0.38182 | 0.38182 | 0.0 | 1.17 Other | | 0.1013 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 692968 ave 692968 max 692968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692968 Ave neighs/atom = 173.242 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.898847160276, Press = 12.2908373173426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17451.626 -17451.626 -17620.501 -17620.501 326.70155 326.70155 44231.28 44231.28 863.70973 863.70973 10000 -17443.873 -17443.873 -17618.325 -17618.325 337.48872 337.48872 44261.114 44261.114 147.29666 147.29666 Loop time of 32.7251 on 1 procs for 1000 steps with 4000 atoms Performance: 2.640 ns/day, 9.090 hours/ns, 30.558 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.219 | 32.219 | 32.219 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17207 | 0.17207 | 0.17207 | 0.0 | 0.53 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.29289 | 0.29289 | 0.29289 | 0.0 | 0.89 Other | | 0.04129 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694186 ave 694186 max 694186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694186 Ave neighs/atom = 173.547 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.872223467904, Press = 14.0144780214438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17443.873 -17443.873 -17618.325 -17618.325 337.48872 337.48872 44261.114 44261.114 147.29666 147.29666 11000 -17449.817 -17449.817 -17620.137 -17620.137 329.49637 329.49637 44277.624 44277.624 -805.77178 -805.77178 Loop time of 32.1346 on 1 procs for 1000 steps with 4000 atoms Performance: 2.689 ns/day, 8.926 hours/ns, 31.119 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.578 | 31.578 | 31.578 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15215 | 0.15215 | 0.15215 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36259 | 0.36259 | 0.36259 | 0.0 | 1.13 Other | | 0.04157 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693934 ave 693934 max 693934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693934 Ave neighs/atom = 173.483 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.921107311859, Press = 1.6164088669656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17449.817 -17449.817 -17620.137 -17620.137 329.49637 329.49637 44277.624 44277.624 -805.77178 -805.77178 12000 -17444.167 -17444.167 -17618.523 -17618.523 337.3038 337.3038 44216.622 44216.622 1683.297 1683.297 Loop time of 31.6742 on 1 procs for 1000 steps with 4000 atoms Performance: 2.728 ns/day, 8.798 hours/ns, 31.571 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.128 | 31.128 | 31.128 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082226 | 0.082226 | 0.082226 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40305 | 0.40305 | 0.40305 | 0.0 | 1.27 Other | | 0.0613 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693916 ave 693916 max 693916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693916 Ave neighs/atom = 173.479 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.925971168148, Press = 18.4064864618905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17444.167 -17444.167 -17618.523 -17618.523 337.3038 337.3038 44216.622 44216.622 1683.297 1683.297 13000 -17448.013 -17448.013 -17618.928 -17618.928 330.64641 330.64641 44327.214 44327.214 -2540.3617 -2540.3617 Loop time of 30.191 on 1 procs for 1000 steps with 4000 atoms Performance: 2.862 ns/day, 8.386 hours/ns, 33.122 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.636 | 29.636 | 29.636 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18831 | 0.18831 | 0.18831 | 0.0 | 0.62 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30477 | 0.30477 | 0.30477 | 0.0 | 1.01 Other | | 0.06157 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694404 ave 694404 max 694404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694404 Ave neighs/atom = 173.601 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.991710409566, Press = 0.79315936543989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17448.013 -17448.013 -17618.928 -17618.928 330.64641 330.64641 44327.214 44327.214 -2540.3617 -2540.3617 14000 -17448.095 -17448.095 -17621.895 -17621.895 336.22858 336.22858 44197.123 44197.123 1969.1145 1969.1145 Loop time of 29.1242 on 1 procs for 1000 steps with 4000 atoms Performance: 2.967 ns/day, 8.090 hours/ns, 34.336 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.656 | 28.656 | 28.656 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11447 | 0.11447 | 0.11447 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27266 | 0.27266 | 0.27266 | 0.0 | 0.94 Other | | 0.08132 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 692898 ave 692898 max 692898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692898 Ave neighs/atom = 173.225 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.956604596582, Press = 3.0194067473931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17448.095 -17448.095 -17621.895 -17621.895 336.22858 336.22858 44197.123 44197.123 1969.1145 1969.1145 15000 -17450.025 -17450.025 -17622.342 -17622.342 333.35876 333.35876 44282.551 44282.551 -1263.5546 -1263.5546 Loop time of 28.0657 on 1 procs for 1000 steps with 4000 atoms Performance: 3.078 ns/day, 7.796 hours/ns, 35.631 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.549 | 27.549 | 27.549 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092212 | 0.092212 | 0.092212 | 0.0 | 0.33 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38336 | 0.38336 | 0.38336 | 0.0 | 1.37 Other | | 0.04136 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694932 ave 694932 max 694932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694932 Ave neighs/atom = 173.733 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.994204609964, Press = 9.1777866747215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17450.025 -17450.025 -17622.342 -17622.342 333.35876 333.35876 44282.551 44282.551 -1263.5546 -1263.5546 16000 -17444.847 -17444.847 -17618.173 -17618.173 335.31176 335.31176 44253.136 44253.136 399.81586 399.81586 Loop time of 29.0596 on 1 procs for 1000 steps with 4000 atoms Performance: 2.973 ns/day, 8.072 hours/ns, 34.412 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.474 | 28.474 | 28.474 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11179 | 0.11179 | 0.11179 | 0.0 | 0.38 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.41238 | 0.41238 | 0.41238 | 0.0 | 1.42 Other | | 0.06123 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694356 ave 694356 max 694356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694356 Ave neighs/atom = 173.589 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.961332391234, Press = 1.0129048869204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17444.847 -17444.847 -17618.173 -17618.173 335.31176 335.31176 44253.136 44253.136 399.81586 399.81586 17000 -17451.645 -17451.645 -17620.97 -17620.97 327.57216 327.57216 44275.328 44275.328 -945.41314 -945.41314 Loop time of 29.3935 on 1 procs for 1000 steps with 4000 atoms Performance: 2.939 ns/day, 8.165 hours/ns, 34.021 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.888 | 28.888 | 28.888 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13172 | 0.13172 | 0.13172 | 0.0 | 0.45 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3122 | 0.3122 | 0.3122 | 0.0 | 1.06 Other | | 0.06142 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694040 ave 694040 max 694040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694040 Ave neighs/atom = 173.51 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.891834571651, Press = 6.2910233571145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17451.645 -17451.645 -17620.97 -17620.97 327.57216 327.57216 44275.328 44275.328 -945.41314 -945.41314 18000 -17446.581 -17446.581 -17618.592 -17618.592 332.76632 332.76632 44254.512 44254.512 327.0856 327.0856 Loop time of 27.4618 on 1 procs for 1000 steps with 4000 atoms Performance: 3.146 ns/day, 7.628 hours/ns, 36.414 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.015 | 27.015 | 27.015 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1836 | 0.1836 | 0.1836 | 0.0 | 0.67 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24181 | 0.24181 | 0.24181 | 0.0 | 0.88 Other | | 0.02121 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693966 ave 693966 max 693966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693966 Ave neighs/atom = 173.492 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.881579805461, Press = 1.29701573174665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17446.581 -17446.581 -17618.592 -17618.592 332.76632 332.76632 44254.512 44254.512 327.0856 327.0856 19000 -17448.976 -17448.976 -17620.839 -17620.839 332.48222 332.48222 44229.974 44229.974 944.9595 944.9595 Loop time of 29.1092 on 1 procs for 1000 steps with 4000 atoms Performance: 2.968 ns/day, 8.086 hours/ns, 34.353 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.562 | 28.562 | 28.562 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091416 | 0.091416 | 0.091416 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4342 | 0.4342 | 0.4342 | 0.0 | 1.49 Other | | 0.02121 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693812 ave 693812 max 693812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693812 Ave neighs/atom = 173.453 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.954449432544, Press = 7.58927739502631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17448.976 -17448.976 -17620.839 -17620.839 332.48222 332.48222 44229.974 44229.974 944.9595 944.9595 20000 -17448.082 -17448.082 -17617.713 -17617.713 328.16245 328.16245 44286.126 44286.126 -965.62004 -965.62004 Loop time of 28.4229 on 1 procs for 1000 steps with 4000 atoms Performance: 3.040 ns/day, 7.895 hours/ns, 35.183 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.008 | 28.008 | 28.008 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052173 | 0.052173 | 0.052173 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3416 | 0.3416 | 0.3416 | 0.0 | 1.20 Other | | 0.02109 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694438 ave 694438 max 694438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694438 Ave neighs/atom = 173.609 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.979473188012, Press = -1.27202142322336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17448.082 -17448.082 -17617.713 -17617.713 328.16245 328.16245 44286.126 44286.126 -965.62004 -965.62004 21000 -17445.613 -17445.613 -17617.615 -17617.615 332.74959 332.74959 44249.905 44249.905 445.22683 445.22683 Loop time of 30.2377 on 1 procs for 1000 steps with 4000 atoms Performance: 2.857 ns/day, 8.399 hours/ns, 33.071 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.721 | 29.721 | 29.721 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13213 | 0.13213 | 0.13213 | 0.0 | 0.44 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33298 | 0.33298 | 0.33298 | 0.0 | 1.10 Other | | 0.05134 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693906 ave 693906 max 693906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693906 Ave neighs/atom = 173.476 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.006178991086, Press = 4.86835057377297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17445.613 -17445.613 -17617.615 -17617.615 332.74959 332.74959 44249.905 44249.905 445.22683 445.22683 22000 -17453.034 -17453.034 -17623.66 -17623.66 330.08803 330.08803 44244.455 44244.455 -100.86037 -100.86037 Loop time of 34.6898 on 1 procs for 1000 steps with 4000 atoms Performance: 2.491 ns/day, 9.636 hours/ns, 28.827 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.119 | 34.119 | 34.119 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19206 | 0.19206 | 0.19206 | 0.0 | 0.55 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35733 | 0.35733 | 0.35733 | 0.0 | 1.03 Other | | 0.02141 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694302 ave 694302 max 694302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694302 Ave neighs/atom = 173.576 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.022139786635, Press = 3.22012824566888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17453.034 -17453.034 -17623.66 -17623.66 330.08803 330.08803 44244.455 44244.455 -100.86037 -100.86037 23000 -17445.701 -17445.701 -17620.044 -17620.044 337.27819 337.27819 44239.224 44239.224 725.53349 725.53349 Loop time of 33.7347 on 1 procs for 1000 steps with 4000 atoms Performance: 2.561 ns/day, 9.371 hours/ns, 29.643 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.065 | 33.065 | 33.065 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12266 | 0.12266 | 0.12266 | 0.0 | 0.36 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.5053 | 0.5053 | 0.5053 | 0.0 | 1.50 Other | | 0.04148 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694534 ave 694534 max 694534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694534 Ave neighs/atom = 173.633 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.958430910497, Press = 2.63854947248473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17445.701 -17445.701 -17620.044 -17620.044 337.27819 337.27819 44239.224 44239.224 725.53349 725.53349 24000 -17447.943 -17447.943 -17617.834 -17617.834 328.66652 328.66652 44255.528 44255.528 280.58045 280.58045 Loop time of 34.5509 on 1 procs for 1000 steps with 4000 atoms Performance: 2.501 ns/day, 9.597 hours/ns, 28.943 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.98 | 33.98 | 33.98 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15279 | 0.15279 | 0.15279 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37649 | 0.37649 | 0.37649 | 0.0 | 1.09 Other | | 0.04139 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694370 ave 694370 max 694370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694370 Ave neighs/atom = 173.593 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.996583444872, Press = 3.00589135763164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17447.943 -17447.943 -17617.834 -17617.834 328.66652 328.66652 44255.528 44255.528 280.58045 280.58045 25000 -17444.073 -17444.073 -17616.982 -17616.982 334.5038 334.5038 44285.318 44285.318 -703.0898 -703.0898 Loop time of 34.1745 on 1 procs for 1000 steps with 4000 atoms Performance: 2.528 ns/day, 9.493 hours/ns, 29.262 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.579 | 33.579 | 33.579 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20257 | 0.20257 | 0.20257 | 0.0 | 0.59 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34515 | 0.34515 | 0.34515 | 0.0 | 1.01 Other | | 0.04802 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694542 ave 694542 max 694542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694542 Ave neighs/atom = 173.636 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.031442995811, Press = 2.07911235176484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17444.073 -17444.073 -17616.982 -17616.982 334.5038 334.5038 44285.318 44285.318 -703.0898 -703.0898 26000 -17449.639 -17449.639 -17620.332 -17620.332 330.21761 330.21761 44204.45 44204.45 1934.2897 1934.2897 Loop time of 33.1212 on 1 procs for 1000 steps with 4000 atoms Performance: 2.609 ns/day, 9.200 hours/ns, 30.192 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.348 | 32.348 | 32.348 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14306 | 0.14306 | 0.14306 | 0.0 | 0.43 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.58898 | 0.58898 | 0.58898 | 0.0 | 1.78 Other | | 0.0416 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693742 ave 693742 max 693742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693742 Ave neighs/atom = 173.435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.033745977895, Press = 0.433663244392049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17449.639 -17449.639 -17620.332 -17620.332 330.21761 330.21761 44204.45 44204.45 1934.2897 1934.2897 27000 -17444.238 -17444.238 -17615.004 -17615.004 330.35916 330.35916 44315.441 44315.441 -1573.7945 -1573.7945 Loop time of 33.8183 on 1 procs for 1000 steps with 4000 atoms Performance: 2.555 ns/day, 9.394 hours/ns, 29.570 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.138 | 33.138 | 33.138 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1521 | 0.1521 | 0.1521 | 0.0 | 0.45 Output | 0.026741 | 0.026741 | 0.026741 | 0.0 | 0.08 Modify | 0.44974 | 0.44974 | 0.44974 | 0.0 | 1.33 Other | | 0.05148 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694634 ave 694634 max 694634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694634 Ave neighs/atom = 173.659 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.094208759181, Press = 4.72342139543835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17444.238 -17444.238 -17615.004 -17615.004 330.35916 330.35916 44315.441 44315.441 -1573.7945 -1573.7945 28000 -17449.749 -17449.749 -17619.427 -17619.427 328.25383 328.25383 44244.251 44244.251 448.49614 448.49614 Loop time of 34.0009 on 1 procs for 1000 steps with 4000 atoms Performance: 2.541 ns/day, 9.445 hours/ns, 29.411 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.602 | 33.602 | 33.602 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091711 | 0.091711 | 0.091711 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28588 | 0.28588 | 0.28588 | 0.0 | 0.84 Other | | 0.02125 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693192 ave 693192 max 693192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693192 Ave neighs/atom = 173.298 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.172929467618, Press = 1.03117861519844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17449.749 -17449.749 -17619.427 -17619.427 328.25383 328.25383 44244.251 44244.251 448.49614 448.49614 29000 -17446.455 -17446.455 -17620.511 -17620.511 336.72393 336.72393 44279.449 44279.449 -858.31783 -858.31783 Loop time of 33.5475 on 1 procs for 1000 steps with 4000 atoms Performance: 2.575 ns/day, 9.319 hours/ns, 29.808 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.901 | 32.901 | 32.901 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14201 | 0.14201 | 0.14201 | 0.0 | 0.42 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.46273 | 0.46273 | 0.46273 | 0.0 | 1.38 Other | | 0.04146 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694466 ave 694466 max 694466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694466 Ave neighs/atom = 173.617 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.174952699394, Press = 2.17867726150686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17446.455 -17446.455 -17620.511 -17620.511 336.72393 336.72393 44279.449 44279.449 -858.31783 -858.31783 30000 -17452.089 -17452.089 -17623.035 -17623.035 330.70709 330.70709 44220.998 44220.998 928.02414 928.02414 Loop time of 33.9764 on 1 procs for 1000 steps with 4000 atoms Performance: 2.543 ns/day, 9.438 hours/ns, 29.432 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.397 | 33.397 | 33.397 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1021 | 0.1021 | 0.1021 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39585 | 0.39585 | 0.39585 | 0.0 | 1.17 Other | | 0.08138 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693680 ave 693680 max 693680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693680 Ave neighs/atom = 173.42 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.091585814298, Press = 1.89249827952995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17452.089 -17452.089 -17623.035 -17623.035 330.70709 330.70709 44220.998 44220.998 928.02414 928.02414 31000 -17445.375 -17445.375 -17618.799 -17618.799 335.50194 335.50194 44283.945 44283.945 -842.68246 -842.68246 Loop time of 33.3724 on 1 procs for 1000 steps with 4000 atoms Performance: 2.589 ns/day, 9.270 hours/ns, 29.965 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.846 | 32.846 | 32.846 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15997 | 0.15997 | 0.15997 | 0.0 | 0.48 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30211 | 0.30211 | 0.30211 | 0.0 | 0.91 Other | | 0.06419 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694938 ave 694938 max 694938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694938 Ave neighs/atom = 173.734 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.999367355907, Press = 2.07905521974657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17445.375 -17445.375 -17618.799 -17618.799 335.50194 335.50194 44283.945 44283.945 -842.68246 -842.68246 32000 -17449.247 -17449.247 -17620.036 -17620.036 330.4027 330.4027 44242.194 44242.194 579.79277 579.79277 Loop time of 32.2405 on 1 procs for 1000 steps with 4000 atoms Performance: 2.680 ns/day, 8.956 hours/ns, 31.017 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.574 | 31.574 | 31.574 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13229 | 0.13229 | 0.13229 | 0.0 | 0.41 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.47317 | 0.47317 | 0.47317 | 0.0 | 1.47 Other | | 0.06149 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693824 ave 693824 max 693824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693824 Ave neighs/atom = 173.456 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.001640875881, Press = 1.66027884729315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17449.247 -17449.247 -17620.036 -17620.036 330.4027 330.4027 44242.194 44242.194 579.79277 579.79277 33000 -17445.712 -17445.712 -17619.785 -17619.785 336.75636 336.75636 44309.317 44309.317 -1964.5822 -1964.5822 Loop time of 30.4566 on 1 procs for 1000 steps with 4000 atoms Performance: 2.837 ns/day, 8.460 hours/ns, 32.834 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.047 | 30.047 | 30.047 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092364 | 0.092364 | 0.092364 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22551 | 0.22551 | 0.22551 | 0.0 | 0.74 Other | | 0.09132 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694360 ave 694360 max 694360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694360 Ave neighs/atom = 173.59 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.086892793746, Press = 1.1689511507762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17445.712 -17445.712 -17619.785 -17619.785 336.75636 336.75636 44309.317 44309.317 -1964.5822 -1964.5822 34000 -17445.959 -17445.959 -17619.687 -17619.687 336.08796 336.08796 44234.645 44234.645 979.92917 979.92917 Loop time of 28.1733 on 1 procs for 1000 steps with 4000 atoms Performance: 3.067 ns/day, 7.826 hours/ns, 35.495 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.587 | 27.587 | 27.587 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21196 | 0.21196 | 0.21196 | 0.0 | 0.75 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35271 | 0.35271 | 0.35271 | 0.0 | 1.25 Other | | 0.02141 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693680 ave 693680 max 693680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693680 Ave neighs/atom = 173.42 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.109302182977, Press = 0.803798740704745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17445.959 -17445.959 -17619.687 -17619.687 336.08796 336.08796 44234.645 44234.645 979.92917 979.92917 35000 -17443.131 -17443.131 -17618.092 -17618.092 338.47526 338.47526 44308.648 44308.648 -1675.4294 -1675.4294 Loop time of 28.5534 on 1 procs for 1000 steps with 4000 atoms Performance: 3.026 ns/day, 7.932 hours/ns, 35.022 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.136 | 28.136 | 28.136 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13199 | 0.13199 | 0.13199 | 0.0 | 0.46 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24457 | 0.24457 | 0.24457 | 0.0 | 0.86 Other | | 0.0413 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694434 ave 694434 max 694434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694434 Ave neighs/atom = 173.608 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.179859751176, Press = 3.00896325346927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17443.131 -17443.131 -17618.092 -17618.092 338.47526 338.47526 44308.648 44308.648 -1675.4294 -1675.4294 36000 -17449.48 -17449.48 -17620.779 -17620.779 331.38936 331.38936 44240.991 44240.991 416.50632 416.50632 Loop time of 29.2122 on 1 procs for 1000 steps with 4000 atoms Performance: 2.958 ns/day, 8.114 hours/ns, 34.232 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.697 | 28.697 | 28.697 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12181 | 0.12181 | 0.12181 | 0.0 | 0.42 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37213 | 0.37213 | 0.37213 | 0.0 | 1.27 Other | | 0.02155 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693990 ave 693990 max 693990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693990 Ave neighs/atom = 173.498 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.211558740994, Press = -0.468844191579626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17449.48 -17449.48 -17620.779 -17620.779 331.38936 331.38936 44240.991 44240.991 416.50632 416.50632 37000 -17452.516 -17452.516 -17620.943 -17620.943 325.83236 325.83236 44223.738 44223.738 1090.9901 1090.9901 Loop time of 29.521 on 1 procs for 1000 steps with 4000 atoms Performance: 2.927 ns/day, 8.200 hours/ns, 33.874 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.893 | 28.893 | 28.893 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13308 | 0.13308 | 0.13308 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43307 | 0.43307 | 0.43307 | 0.0 | 1.47 Other | | 0.06144 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694626 ave 694626 max 694626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694626 Ave neighs/atom = 173.656 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.219089522175, Press = 2.75300343662557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17452.516 -17452.516 -17620.943 -17620.943 325.83236 325.83236 44223.738 44223.738 1090.9901 1090.9901 38000 -17446.427 -17446.427 -17617.714 -17617.714 331.36621 331.36621 44298.062 44298.062 -1311.7638 -1311.7638 Loop time of 28.1943 on 1 procs for 1000 steps with 4000 atoms Performance: 3.064 ns/day, 7.832 hours/ns, 35.468 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.787 | 27.787 | 27.787 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072262 | 0.072262 | 0.072262 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29386 | 0.29386 | 0.29386 | 0.0 | 1.04 Other | | 0.04153 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694314 ave 694314 max 694314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694314 Ave neighs/atom = 173.578 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.158865425972, Press = 0.909267095870448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17446.427 -17446.427 -17617.714 -17617.714 331.36621 331.36621 44298.062 44298.062 -1311.7638 -1311.7638 39000 -17449.456 -17449.456 -17623.076 -17623.076 335.87965 335.87965 44231.389 44231.389 546.02978 546.02978 Loop time of 26.9564 on 1 procs for 1000 steps with 4000 atoms Performance: 3.205 ns/day, 7.488 hours/ns, 37.097 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.517 | 26.517 | 26.517 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12213 | 0.12213 | 0.12213 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27507 | 0.27507 | 0.27507 | 0.0 | 1.02 Other | | 0.04208 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693520 ave 693520 max 693520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693520 Ave neighs/atom = 173.38 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.130984096872, Press = 1.19102573364804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17449.456 -17449.456 -17623.076 -17623.076 335.87965 335.87965 44231.389 44231.389 546.02978 546.02978 40000 -17448.637 -17448.637 -17622.234 -17622.234 335.83402 335.83402 44257.923 44257.923 -275.45665 -275.45665 Loop time of 26.5766 on 1 procs for 1000 steps with 4000 atoms Performance: 3.251 ns/day, 7.382 hours/ns, 37.627 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.201 | 26.201 | 26.201 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11217 | 0.11217 | 0.11217 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24243 | 0.24243 | 0.24243 | 0.0 | 0.91 Other | | 0.02144 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694708 ave 694708 max 694708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694708 Ave neighs/atom = 173.677 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.07414908074, Press = 1.99837588415067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17448.637 -17448.637 -17622.234 -17622.234 335.83402 335.83402 44257.923 44257.923 -275.45665 -275.45665 41000 -17449.382 -17449.382 -17619.59 -17619.59 329.27764 329.27764 44250.485 44250.485 260.40904 260.40904 Loop time of 26.425 on 1 procs for 1000 steps with 4000 atoms Performance: 3.270 ns/day, 7.340 hours/ns, 37.843 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.929 | 25.929 | 25.929 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15208 | 0.15208 | 0.15208 | 0.0 | 0.58 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.32249 | 0.32249 | 0.32249 | 0.0 | 1.22 Other | | 0.02158 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694422 ave 694422 max 694422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694422 Ave neighs/atom = 173.606 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.077327849015, Press = 0.62672299678326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17449.382 -17449.382 -17619.59 -17619.59 329.27764 329.27764 44250.485 44250.485 260.40904 260.40904 42000 -17440.22 -17440.22 -17617.393 -17617.393 342.75372 342.75372 44256.809 44256.809 434.10896 434.10896 Loop time of 26.1139 on 1 procs for 1000 steps with 4000 atoms Performance: 3.309 ns/day, 7.254 hours/ns, 38.294 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.739 | 25.739 | 25.739 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051239 | 0.051239 | 0.051239 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26235 | 0.26235 | 0.26235 | 0.0 | 1.00 Other | | 0.06105 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693952 ave 693952 max 693952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693952 Ave neighs/atom = 173.488 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.097104222851, Press = 2.22269944901557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17440.22 -17440.22 -17617.393 -17617.393 342.75372 342.75372 44256.809 44256.809 434.10896 434.10896 43000 -17450.169 -17450.169 -17621.643 -17621.643 331.72852 331.72852 44290.894 44290.894 -1488.9023 -1488.9023 Loop time of 26.3115 on 1 procs for 1000 steps with 4000 atoms Performance: 3.284 ns/day, 7.309 hours/ns, 38.006 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.816 | 25.816 | 25.816 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13192 | 0.13192 | 0.13192 | 0.0 | 0.50 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32213 | 0.32213 | 0.32213 | 0.0 | 1.22 Other | | 0.04121 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694240 ave 694240 max 694240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694240 Ave neighs/atom = 173.56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.138270455508, Press = 0.350121272949597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17450.169 -17450.169 -17621.643 -17621.643 331.72852 331.72852 44290.894 44290.894 -1488.9023 -1488.9023 44000 -17445.447 -17445.447 -17619.131 -17619.131 336.0044 336.0044 44194.638 44194.638 2593.7654 2593.7654 Loop time of 26.2346 on 1 procs for 1000 steps with 4000 atoms Performance: 3.293 ns/day, 7.287 hours/ns, 38.118 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.769 | 25.769 | 25.769 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13187 | 0.13187 | 0.13187 | 0.0 | 0.50 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.31257 | 0.31257 | 0.31257 | 0.0 | 1.19 Other | | 0.02123 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693688 ave 693688 max 693688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693688 Ave neighs/atom = 173.422 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.139558803664, Press = 1.791628804386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17445.447 -17445.447 -17619.131 -17619.131 336.0044 336.0044 44194.638 44194.638 2593.7654 2593.7654 45000 -17451.428 -17451.428 -17619.719 -17619.719 325.56994 325.56994 44304.405 44304.405 -1898.952 -1898.952 Loop time of 26.4648 on 1 procs for 1000 steps with 4000 atoms Performance: 3.265 ns/day, 7.351 hours/ns, 37.786 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.128 | 26.128 | 26.128 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072083 | 0.072083 | 0.072083 | 0.0 | 0.27 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.22321 | 0.22321 | 0.22321 | 0.0 | 0.84 Other | | 0.04145 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694248 ave 694248 max 694248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694248 Ave neighs/atom = 173.562 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.091534088569, Press = 0.859538136490617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17451.428 -17451.428 -17619.719 -17619.719 325.56994 325.56994 44304.405 44304.405 -1898.952 -1898.952 46000 -17446.219 -17446.219 -17622.685 -17622.685 341.38457 341.38457 44228.718 44228.718 809.15587 809.15587 Loop time of 26.4056 on 1 procs for 1000 steps with 4000 atoms Performance: 3.272 ns/day, 7.335 hours/ns, 37.871 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.909 | 25.909 | 25.909 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11224 | 0.11224 | 0.11224 | 0.0 | 0.43 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.3229 | 0.3229 | 0.3229 | 0.0 | 1.22 Other | | 0.06142 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693650 ave 693650 max 693650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693650 Ave neighs/atom = 173.412 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.037548526363, Press = 0.896906796898713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17446.219 -17446.219 -17622.685 -17622.685 341.38457 341.38457 44228.718 44228.718 809.15587 809.15587 47000 -17449.536 -17449.536 -17620.483 -17620.483 330.70825 330.70825 44254.166 44254.166 -24.081119 -24.081119 Loop time of 26.2147 on 1 procs for 1000 steps with 4000 atoms Performance: 3.296 ns/day, 7.282 hours/ns, 38.146 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.658 | 25.658 | 25.658 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1317 | 0.1317 | 0.1317 | 0.0 | 0.50 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36303 | 0.36303 | 0.36303 | 0.0 | 1.38 Other | | 0.06154 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694684 ave 694684 max 694684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694684 Ave neighs/atom = 173.671 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.045222753961, Press = 1.38285879559702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17449.536 -17449.536 -17620.483 -17620.483 330.70825 330.70825 44254.166 44254.166 -24.081119 -24.081119 48000 -17443.252 -17443.252 -17618.977 -17618.977 339.95213 339.95213 44277.97 44277.97 -567.84067 -567.84067 Loop time of 26.3303 on 1 procs for 1000 steps with 4000 atoms Performance: 3.281 ns/day, 7.314 hours/ns, 37.979 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.814 | 25.814 | 25.814 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091675 | 0.091675 | 0.091675 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36315 | 0.36315 | 0.36315 | 0.0 | 1.38 Other | | 0.06128 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694146 ave 694146 max 694146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694146 Ave neighs/atom = 173.536 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.048208933903, Press = 0.910806461108927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17443.252 -17443.252 -17618.977 -17618.977 339.95213 339.95213 44277.97 44277.97 -567.84067 -567.84067 49000 -17450.16 -17450.16 -17617.518 -17617.518 323.76524 323.76524 44219.328 44219.328 1668.7263 1668.7263 Loop time of 26.4976 on 1 procs for 1000 steps with 4000 atoms Performance: 3.261 ns/day, 7.360 hours/ns, 37.739 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.079 | 26.079 | 26.079 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11232 | 0.11232 | 0.11232 | 0.0 | 0.42 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24429 | 0.24429 | 0.24429 | 0.0 | 0.92 Other | | 0.06174 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693902 ave 693902 max 693902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693902 Ave neighs/atom = 173.476 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.101059842541, Press = 0.908832568043403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17450.16 -17450.16 -17617.518 -17617.518 323.76524 323.76524 44219.328 44219.328 1668.7263 1668.7263 50000 -17446.34 -17446.34 -17616.164 -17616.164 328.53614 328.53614 44284.798 44284.798 -584.72352 -584.72352 Loop time of 31.5269 on 1 procs for 1000 steps with 4000 atoms Performance: 2.741 ns/day, 8.757 hours/ns, 31.719 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.089 | 31.089 | 31.089 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072334 | 0.072334 | 0.072334 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34386 | 0.34386 | 0.34386 | 0.0 | 1.09 Other | | 0.02166 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694404 ave 694404 max 694404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694404 Ave neighs/atom = 173.601 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.115108332384, Press = 1.32857650846426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17446.34 -17446.34 -17616.164 -17616.164 328.53614 328.53614 44284.798 44284.798 -584.72352 -584.72352 51000 -17447.737 -17447.737 -17620.931 -17620.931 335.05658 335.05658 44234.007 44234.007 835.49625 835.49625 Loop time of 31.8527 on 1 procs for 1000 steps with 4000 atoms Performance: 2.712 ns/day, 8.848 hours/ns, 31.395 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.245 | 31.245 | 31.245 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0924 | 0.0924 | 0.0924 | 0.0 | 0.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.49365 | 0.49365 | 0.49365 | 0.0 | 1.55 Other | | 0.02165 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693440 ave 693440 max 693440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693440 Ave neighs/atom = 173.36 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.125083563519, Press = -0.256238595488908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17447.737 -17447.737 -17620.931 -17620.931 335.05658 335.05658 44234.007 44234.007 835.49625 835.49625 52000 -17448.189 -17448.189 -17619.723 -17619.723 331.84578 331.84578 44271.362 44271.362 -485.71707 -485.71707 Loop time of 32.6319 on 1 procs for 1000 steps with 4000 atoms Performance: 2.648 ns/day, 9.064 hours/ns, 30.645 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.145 | 32.145 | 32.145 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092494 | 0.092494 | 0.092494 | 0.0 | 0.28 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.35329 | 0.35329 | 0.35329 | 0.0 | 1.08 Other | | 0.04143 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694294 ave 694294 max 694294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694294 Ave neighs/atom = 173.573 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.082836048496, Press = 1.74422130352436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17448.189 -17448.189 -17619.723 -17619.723 331.84578 331.84578 44271.362 44271.362 -485.71707 -485.71707 53000 -17444.677 -17444.677 -17621.012 -17621.012 341.13373 341.13373 44253.559 44253.559 134.12124 134.12124 Loop time of 32.7319 on 1 procs for 1000 steps with 4000 atoms Performance: 2.640 ns/day, 9.092 hours/ns, 30.551 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.234 | 32.234 | 32.234 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14227 | 0.14227 | 0.14227 | 0.0 | 0.43 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29395 | 0.29395 | 0.29395 | 0.0 | 0.90 Other | | 0.06138 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693960 ave 693960 max 693960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693960 Ave neighs/atom = 173.49 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.085580091766, Press = -0.226206121004707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17444.677 -17444.677 -17621.012 -17621.012 341.13373 341.13373 44253.559 44253.559 134.12124 134.12124 54000 -17443.357 -17443.357 -17616.195 -17616.195 334.36716 334.36716 44265.458 44265.458 153.29638 153.29638 Loop time of 32.1416 on 1 procs for 1000 steps with 4000 atoms Performance: 2.688 ns/day, 8.928 hours/ns, 31.112 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.574 | 31.574 | 31.574 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17225 | 0.17225 | 0.17225 | 0.0 | 0.54 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35404 | 0.35404 | 0.35404 | 0.0 | 1.10 Other | | 0.0415 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694494 ave 694494 max 694494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694494 Ave neighs/atom = 173.624 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.098051669793, Press = 1.98830592578186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17443.357 -17443.357 -17616.195 -17616.195 334.36716 334.36716 44265.458 44265.458 153.29638 153.29638 55000 -17448.944 -17448.944 -17620.088 -17620.088 331.09026 331.09026 44285.633 44285.633 -1048.2468 -1048.2468 Loop time of 30.747 on 1 procs for 1000 steps with 4000 atoms Performance: 2.810 ns/day, 8.541 hours/ns, 32.523 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.267 | 30.267 | 30.267 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092372 | 0.092372 | 0.092372 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32611 | 0.32611 | 0.32611 | 0.0 | 1.06 Other | | 0.06151 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693798 ave 693798 max 693798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693798 Ave neighs/atom = 173.45 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.141060171912, Press = 0.22252390977977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17448.944 -17448.944 -17620.088 -17620.088 331.09026 331.09026 44285.633 44285.633 -1048.2468 -1048.2468 56000 -17445.12 -17445.12 -17616.737 -17616.737 332.00406 332.00406 44254.079 44254.079 564.40262 564.40262 Loop time of 30.5128 on 1 procs for 1000 steps with 4000 atoms Performance: 2.832 ns/day, 8.476 hours/ns, 32.773 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.076 | 30.076 | 30.076 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052303 | 0.052303 | 0.052303 | 0.0 | 0.17 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.32306 | 0.32306 | 0.32306 | 0.0 | 1.06 Other | | 0.06138 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693636 ave 693636 max 693636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693636 Ave neighs/atom = 173.409 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.150875375222, Press = 0.776377238364689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17445.12 -17445.12 -17616.737 -17616.737 332.00406 332.00406 44254.079 44254.079 564.40262 564.40262 57000 -17445.534 -17445.534 -17619.081 -17619.081 335.73874 335.73874 44260.481 44260.481 43.053725 43.053725 Loop time of 34.7309 on 1 procs for 1000 steps with 4000 atoms Performance: 2.488 ns/day, 9.647 hours/ns, 28.793 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.147 | 34.147 | 34.147 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15275 | 0.15275 | 0.15275 | 0.0 | 0.44 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38346 | 0.38346 | 0.38346 | 0.0 | 1.10 Other | | 0.04785 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693788 ave 693788 max 693788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693788 Ave neighs/atom = 173.447 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.151968660548, Press = 0.326859938011207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17445.534 -17445.534 -17619.081 -17619.081 335.73874 335.73874 44260.481 44260.481 43.053725 43.053725 58000 -17447.928 -17447.928 -17619.008 -17619.008 330.96532 330.96532 44269.173 44269.173 -248.9424 -248.9424 Loop time of 36.3896 on 1 procs for 1000 steps with 4000 atoms Performance: 2.374 ns/day, 10.108 hours/ns, 27.480 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.754 | 35.754 | 35.754 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092251 | 0.092251 | 0.092251 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46242 | 0.46242 | 0.46242 | 0.0 | 1.27 Other | | 0.08137 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693970 ave 693970 max 693970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693970 Ave neighs/atom = 173.493 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.175820733894, Press = 1.27524943763362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17447.928 -17447.928 -17619.008 -17619.008 330.96532 330.96532 44269.173 44269.173 -248.9424 -248.9424 59000 -17440.449 -17440.449 -17612.818 -17612.818 333.45816 333.45816 44273.704 44273.704 212.91237 212.91237 Loop time of 36.9678 on 1 procs for 1000 steps with 4000 atoms Performance: 2.337 ns/day, 10.269 hours/ns, 27.051 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.371 | 36.371 | 36.371 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19296 | 0.19296 | 0.19296 | 0.0 | 0.52 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38236 | 0.38236 | 0.38236 | 0.0 | 1.03 Other | | 0.02145 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693680 ave 693680 max 693680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693680 Ave neighs/atom = 173.42 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.197336473771, Press = -0.783276964250391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17440.449 -17440.449 -17612.818 -17612.818 333.45816 333.45816 44273.704 44273.704 212.91237 212.91237 60000 -17447.617 -17447.617 -17619.237 -17619.237 332.01148 332.01148 44242.346 44242.346 675.89779 675.89779 Loop time of 36.881 on 1 procs for 1000 steps with 4000 atoms Performance: 2.343 ns/day, 10.245 hours/ns, 27.114 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.242 | 36.242 | 36.242 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14307 | 0.14307 | 0.14307 | 0.0 | 0.39 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.43428 | 0.43428 | 0.43428 | 0.0 | 1.18 Other | | 0.06159 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693438 ave 693438 max 693438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693438 Ave neighs/atom = 173.359 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.226452307811, Press = 1.38322429787864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17447.617 -17447.617 -17619.237 -17619.237 332.01148 332.01148 44242.346 44242.346 675.89779 675.89779 61000 -17445.783 -17445.783 -17616.52 -17616.52 330.30295 330.30295 44287.675 44287.675 -730.78154 -730.78154 Loop time of 36.8151 on 1 procs for 1000 steps with 4000 atoms Performance: 2.347 ns/day, 10.226 hours/ns, 27.163 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.142 | 36.142 | 36.142 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11221 | 0.11221 | 0.11221 | 0.0 | 0.30 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.4391 | 0.4391 | 0.4391 | 0.0 | 1.19 Other | | 0.1217 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694108 ave 694108 max 694108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694108 Ave neighs/atom = 173.527 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.208306438393, Press = 0.377222250400773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17445.783 -17445.783 -17616.52 -17616.52 330.30295 330.30295 44287.675 44287.675 -730.78154 -730.78154 62000 -17449.033 -17449.033 -17620.247 -17620.247 331.22414 331.22414 44242.315 44242.315 447.70512 447.70512 Loop time of 37.3571 on 1 procs for 1000 steps with 4000 atoms Performance: 2.313 ns/day, 10.377 hours/ns, 26.769 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.701 | 36.701 | 36.701 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13215 | 0.13215 | 0.13215 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4828 | 0.4828 | 0.4828 | 0.0 | 1.29 Other | | 0.04135 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693580 ave 693580 max 693580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693580 Ave neighs/atom = 173.395 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.214818615464, Press = 1.4046887924869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17449.033 -17449.033 -17620.247 -17620.247 331.22414 331.22414 44242.315 44242.315 447.70512 447.70512 63000 -17442.612 -17442.612 -17619.063 -17619.063 341.35574 341.35574 44310.082 44310.082 -1818.2154 -1818.2154 Loop time of 39.9559 on 1 procs for 1000 steps with 4000 atoms Performance: 2.162 ns/day, 11.099 hours/ns, 25.028 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.146 | 39.146 | 39.146 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24292 | 0.24292 | 0.24292 | 0.0 | 0.61 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.52485 | 0.52485 | 0.52485 | 0.0 | 1.31 Other | | 0.04162 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694074 ave 694074 max 694074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694074 Ave neighs/atom = 173.518 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.234788117603, Press = -1.28733771042353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17442.612 -17442.612 -17619.063 -17619.063 341.35574 341.35574 44310.082 44310.082 -1818.2154 -1818.2154 64000 -17447.572 -17447.572 -17621.451 -17621.451 336.38149 336.38149 44210.086 44210.086 1577.7559 1577.7559 Loop time of 35.7591 on 1 procs for 1000 steps with 4000 atoms Performance: 2.416 ns/day, 9.933 hours/ns, 27.965 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.024 | 35.024 | 35.024 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20882 | 0.20882 | 0.20882 | 0.0 | 0.58 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.44417 | 0.44417 | 0.44417 | 0.0 | 1.24 Other | | 0.08161 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693452 ave 693452 max 693452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693452 Ave neighs/atom = 173.363 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.252228900269, Press = 1.6686504807902 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17447.572 -17447.572 -17621.451 -17621.451 336.38149 336.38149 44210.086 44210.086 1577.7559 1577.7559 65000 -17443.767 -17443.767 -17615.396 -17615.396 332.02668 332.02668 44324.812 44324.812 -1921.6906 -1921.6906 Loop time of 35.594 on 1 procs for 1000 steps with 4000 atoms Performance: 2.427 ns/day, 9.887 hours/ns, 28.095 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.875 | 34.875 | 34.875 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19308 | 0.19308 | 0.19308 | 0.0 | 0.54 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.48468 | 0.48468 | 0.48468 | 0.0 | 1.36 Other | | 0.04149 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695246 ave 695246 max 695246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695246 Ave neighs/atom = 173.811 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.274885165887, Press = 0.274983522321279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17443.767 -17443.767 -17615.396 -17615.396 332.02668 332.02668 44324.812 44324.812 -1921.6906 -1921.6906 66000 -17446.635 -17446.635 -17617.954 -17617.954 331.42835 331.42835 44232.118 44232.118 1197.0808 1197.0808 Loop time of 34.6746 on 1 procs for 1000 steps with 4000 atoms Performance: 2.492 ns/day, 9.632 hours/ns, 28.840 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.995 | 33.995 | 33.995 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2131 | 0.2131 | 0.2131 | 0.0 | 0.61 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4251 | 0.4251 | 0.4251 | 0.0 | 1.23 Other | | 0.04158 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 692736 ave 692736 max 692736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692736 Ave neighs/atom = 173.184 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.307488406433, Press = 0.969081116655581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17446.635 -17446.635 -17617.954 -17617.954 331.42835 331.42835 44232.118 44232.118 1197.0808 1197.0808 67000 -17446.726 -17446.726 -17620.184 -17620.184 335.56685 335.56685 44311.594 44311.594 -2130.7841 -2130.7841 Loop time of 34.6904 on 1 procs for 1000 steps with 4000 atoms Performance: 2.491 ns/day, 9.636 hours/ns, 28.826 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.002 | 34.002 | 34.002 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12276 | 0.12276 | 0.12276 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49402 | 0.49402 | 0.49402 | 0.0 | 1.42 Other | | 0.07163 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694272 ave 694272 max 694272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694272 Ave neighs/atom = 173.568 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.300061235784, Press = 0.37765762801338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17446.726 -17446.726 -17620.184 -17620.184 335.56685 335.56685 44311.594 44311.594 -2130.7841 -2130.7841 68000 -17444.546 -17444.546 -17618.721 -17618.721 336.95322 336.95322 44224.827 44224.827 1510.1178 1510.1178 Loop time of 33.8274 on 1 procs for 1000 steps with 4000 atoms Performance: 2.554 ns/day, 9.397 hours/ns, 29.562 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.269 | 33.269 | 33.269 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17253 | 0.17253 | 0.17253 | 0.0 | 0.51 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34377 | 0.34377 | 0.34377 | 0.0 | 1.02 Other | | 0.04166 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693746 ave 693746 max 693746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693746 Ave neighs/atom = 173.436 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.339604400575, Press = 0.67349099679278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17444.546 -17444.546 -17618.721 -17618.721 336.95322 336.95322 44224.827 44224.827 1510.1178 1510.1178 69000 -17446.403 -17446.403 -17617.93 -17617.93 331.83048 331.83048 44288.678 44288.678 -880.47374 -880.47374 Loop time of 32.1206 on 1 procs for 1000 steps with 4000 atoms Performance: 2.690 ns/day, 8.922 hours/ns, 31.133 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.551 | 31.551 | 31.551 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11224 | 0.11224 | 0.11224 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41612 | 0.41612 | 0.41612 | 0.0 | 1.30 Other | | 0.04131 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694206 ave 694206 max 694206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694206 Ave neighs/atom = 173.552 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.346876202965, Press = 1.05403732161591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17446.403 -17446.403 -17617.93 -17617.93 331.83048 331.83048 44288.678 44288.678 -880.47374 -880.47374 70000 -17447.2 -17447.2 -17619.641 -17619.641 333.59976 333.59976 44235.63 44235.63 879.17871 879.17871 Loop time of 34.0074 on 1 procs for 1000 steps with 4000 atoms Performance: 2.541 ns/day, 9.446 hours/ns, 29.405 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.311 | 33.311 | 33.311 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26798 | 0.26798 | 0.26798 | 0.0 | 0.79 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36725 | 0.36725 | 0.36725 | 0.0 | 1.08 Other | | 0.06138 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693946 ave 693946 max 693946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693946 Ave neighs/atom = 173.487 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.359373754766, Press = 0.586254762100851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17447.2 -17447.2 -17619.641 -17619.641 333.59976 333.59976 44235.63 44235.63 879.17871 879.17871 71000 -17453.074 -17453.074 -17622.704 -17622.704 328.1621 328.1621 44278.89 44278.89 -1267.6616 -1267.6616 Loop time of 33.3511 on 1 procs for 1000 steps with 4000 atoms Performance: 2.591 ns/day, 9.264 hours/ns, 29.984 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.774 | 32.774 | 32.774 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17279 | 0.17279 | 0.17279 | 0.0 | 0.52 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36303 | 0.36303 | 0.36303 | 0.0 | 1.09 Other | | 0.04142 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694316 ave 694316 max 694316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694316 Ave neighs/atom = 173.579 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.347912090591, Press = 1.13313765259989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17453.074 -17453.074 -17622.704 -17622.704 328.1621 328.1621 44278.89 44278.89 -1267.6616 -1267.6616 72000 -17446.746 -17446.746 -17617.867 -17617.867 331.04617 331.04617 44225.211 44225.211 1434.8729 1434.8729 Loop time of 33.3731 on 1 procs for 1000 steps with 4000 atoms Performance: 2.589 ns/day, 9.270 hours/ns, 29.964 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.701 | 32.701 | 32.701 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15291 | 0.15291 | 0.15291 | 0.0 | 0.46 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43725 | 0.43725 | 0.43725 | 0.0 | 1.31 Other | | 0.08152 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694154 ave 694154 max 694154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694154 Ave neighs/atom = 173.538 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.329700156197, Press = -0.771559152202672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17446.746 -17446.746 -17617.867 -17617.867 331.04617 331.04617 44225.211 44225.211 1434.8729 1434.8729 73000 -17453.042 -17453.042 -17621.831 -17621.831 326.5329 326.5329 44232.011 44232.011 592.97449 592.97449 Loop time of 33.3707 on 1 procs for 1000 steps with 4000 atoms Performance: 2.589 ns/day, 9.270 hours/ns, 29.966 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.792 | 32.792 | 32.792 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072586 | 0.072586 | 0.072586 | 0.0 | 0.22 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.44444 | 0.44444 | 0.44444 | 0.0 | 1.33 Other | | 0.06161 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693876 ave 693876 max 693876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693876 Ave neighs/atom = 173.469 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.301241653997, Press = 1.7388581065992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17453.042 -17453.042 -17621.831 -17621.831 326.5329 326.5329 44232.011 44232.011 592.97449 592.97449 74000 -17448.402 -17448.402 -17622.166 -17622.166 336.1568 336.1568 44263.666 44263.666 -514.81345 -514.81345 Loop time of 33.2336 on 1 procs for 1000 steps with 4000 atoms Performance: 2.600 ns/day, 9.232 hours/ns, 30.090 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.687 | 32.687 | 32.687 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092752 | 0.092752 | 0.092752 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39252 | 0.39252 | 0.39252 | 0.0 | 1.18 Other | | 0.0616 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694918 ave 694918 max 694918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694918 Ave neighs/atom = 173.73 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 44259.3178587717 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0