# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.5199999883770943*${_u_distance} variable latticeconst_converted equal 3.5199999883770943*1 lattice fcc ${latticeconst_converted} lattice fcc 3.51999998837709 Lattice spacing in x,y,z = 3.52 3.52 3.52 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000342846 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim EAM_CubicNaturalSpline_AngeloMoody_1995_Ni__MO_800536961967_002 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 43614.2075679625 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2075679625/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2075679625/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2075679625/(1*1*${_u_distance}) variable V0_metal equal 43614.2075679625/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43614.2075679625*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43614.2075679625 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.84 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17658.806 -17658.806 -17800 -17800 273.15 273.15 43614.208 43614.208 3457.8858 3457.8858 1000 2968.0263 2968.0263 -4901.4586 -4901.4586 15224.052 15224.052 398438.89 398438.89 19172.022 19172.022 Loop time of 9.75044 on 1 procs for 1000 steps with 4000 atoms Performance: 8.861 ns/day, 2.708 hours/ns, 102.559 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 | 7.6636 | 7.6636 | 7.6636 | 0.0 | 78.60 Neigh | 1.6306 | 1.6306 | 1.6306 | 0.0 | 16.72 Comm | 0.058699 | 0.058699 | 0.058699 | 0.0 | 0.60 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.38651 | 0.38651 | 0.38651 | 0.0 | 3.96 Other | | 0.01105 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2707 ave 2707 max 2707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 51488 ave 51488 max 51488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51488 Ave neighs/atom = 12.872 Neighbor list builds = 99 Dangerous builds = 98 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.429 | 5.429 | 5.429 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 2968.0263 2968.0263 -4901.4586 -4901.4586 15224.052 15224.052 398438.89 398438.89 19172.022 19172.022 2000 2546.8022 2546.8022 -5337.2381 -5337.2381 15252.211 15252.211 533217.29 533217.29 16489.108 16489.108 Loop time of 4.7752 on 1 procs for 1000 steps with 4000 atoms Performance: 18.093 ns/day, 1.326 hours/ns, 209.415 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3982 | 3.3982 | 3.3982 | 0.0 | 71.16 Neigh | 0.85516 | 0.85516 | 0.85516 | 0.0 | 17.91 Comm | 0.098399 | 0.098399 | 0.098399 | 0.0 | 2.06 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.41411 | 0.41411 | 0.41411 | 0.0 | 8.67 Other | | 0.009272 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2447 ave 2447 max 2447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 39264 ave 39264 max 39264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39264 Ave neighs/atom = 9.816 Neighbor list builds = 100 Dangerous builds = 100 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.447 | 5.447 | 5.447 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 2546.8022 2546.8022 -5337.2381 -5337.2381 15252.211 15252.211 533217.29 533217.29 16489.108 16489.108 3000 -3901.1458 -3901.1458 -5369.3083 -5369.3083 2840.2599 2840.2599 674221.41 674221.41 -11223.652 -11223.652 Loop time of 3.93709 on 1 procs for 1000 steps with 4000 atoms Performance: 21.945 ns/day, 1.094 hours/ns, 253.995 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6742 | 2.6742 | 2.6742 | 0.0 | 67.92 Neigh | 0.64998 | 0.64998 | 0.64998 | 0.0 | 16.51 Comm | 0.11677 | 0.11677 | 0.11677 | 0.0 | 2.97 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.44676 | 0.44676 | 0.44676 | 0.0 | 11.35 Other | | 0.04934 | | | 1.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2179 ave 2179 max 2179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31916 ave 31916 max 31916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31916 Ave neighs/atom = 7.979 Neighbor list builds = 100 Dangerous builds = 100 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.467 | 5.467 | 5.467 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -3901.1458 -3901.1458 -5369.3083 -5369.3083 2840.2599 2840.2599 674221.41 674221.41 -11223.652 -11223.652 4000 -2206.0218 -2206.0218 -5392.483 -5392.483 6164.4252 6164.4252 812072.74 812072.74 2308.7718 2308.7718 Loop time of 3.70659 on 1 procs for 1000 steps with 4000 atoms Performance: 23.310 ns/day, 1.030 hours/ns, 269.789 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7429 | 2.7429 | 2.7429 | 0.0 | 74.00 Neigh | 0.557 | 0.557 | 0.557 | 0.0 | 15.03 Comm | 0.044252 | 0.044252 | 0.044252 | 0.0 | 1.19 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.35346 | 0.35346 | 0.35346 | 0.0 | 9.54 Other | | 0.008891 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2049 ave 2049 max 2049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27328 ave 27328 max 27328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27328 Ave neighs/atom = 6.832 Neighbor list builds = 100 Dangerous builds = 100 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.491 | 5.491 | 5.491 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -2206.0218 -2206.0218 -5392.483 -5392.483 6164.4252 6164.4252 812072.74 812072.74 2308.7718 2308.7718 5000 -760.18912 -760.18912 -5464.0858 -5464.0858 9100.0071 9100.0071 980398.17 980398.17 3462.5923 3462.5923 Loop time of 3.04216 on 1 procs for 1000 steps with 4000 atoms Performance: 28.401 ns/day, 0.845 hours/ns, 328.714 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.022 | 2.022 | 2.022 | 0.0 | 66.47 Neigh | 0.61307 | 0.61307 | 0.61307 | 0.0 | 20.15 Comm | 0.083261 | 0.083261 | 0.083261 | 0.0 | 2.74 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31492 | 0.31492 | 0.31492 | 0.0 | 10.35 Other | | 0.008841 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1905 ave 1905 max 1905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23538 ave 23538 max 23538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23538 Ave neighs/atom = 5.8845 Neighbor list builds = 99 Dangerous builds = 96 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 4395.11014833802, Press = 1682.25196654048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.517 | 5.517 | 5.517 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -760.18912 -760.18912 -5464.0858 -5464.0858 9100.0071 9100.0071 980398.17 980398.17 3462.5923 3462.5923 6000 -4223.7075 -4223.7075 -5452.1433 -5452.1433 2376.4924 2376.4924 1166551.2 1166551.2 11225.191 11225.191 Loop time of 3.29182 on 1 procs for 1000 steps with 4000 atoms Performance: 26.247 ns/day, 0.914 hours/ns, 303.783 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2161 | 2.2161 | 2.2161 | 0.0 | 67.32 Neigh | 0.52609 | 0.52609 | 0.52609 | 0.0 | 15.98 Comm | 0.062028 | 0.062028 | 0.062028 | 0.0 | 1.88 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.47879 | 0.47879 | 0.47879 | 0.0 | 14.54 Other | | 0.008741 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1769 ave 1769 max 1769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20768 ave 20768 max 20768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20768 Ave neighs/atom = 5.192 Neighbor list builds = 99 Dangerous builds = 97 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 3325.1511059892, Press = 586.441369836691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.532 | 5.532 | 5.532 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -4223.7075 -4223.7075 -5452.1433 -5452.1433 2376.4924 2376.4924 1166551.2 1166551.2 11225.191 11225.191 7000 -4555.8763 -4555.8763 -5455.1178 -5455.1178 1739.6438 1739.6438 1406086.4 1406086.4 21.046283 21.046283 Loop time of 3.2236 on 1 procs for 1000 steps with 4000 atoms Performance: 26.802 ns/day, 0.895 hours/ns, 310.212 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2105 | 2.2105 | 2.2105 | 0.0 | 68.57 Neigh | 0.44712 | 0.44712 | 0.44712 | 0.0 | 13.87 Comm | 0.041083 | 0.041083 | 0.041083 | 0.0 | 1.27 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.51604 | 0.51604 | 0.51604 | 0.0 | 16.01 Other | | 0.008782 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1657 ave 1657 max 1657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18500 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18500 Ave neighs/atom = 4.625 Neighbor list builds = 98 Dangerous builds = 92 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 3193.25808215062, Press = 524.962456332313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.563 | 5.563 | 5.563 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -4555.8763 -4555.8763 -5455.1178 -5455.1178 1739.6438 1739.6438 1406086.4 1406086.4 21.046283 21.046283 8000 -4817.6988 -4817.6988 -5539.0465 -5539.0465 1395.496 1395.496 1620024 1620024 -1989.7979 -1989.7979 Loop time of 3.16122 on 1 procs for 1000 steps with 4000 atoms Performance: 27.331 ns/day, 0.878 hours/ns, 316.334 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0878 | 2.0878 | 2.0878 | 0.0 | 66.04 Neigh | 0.36083 | 0.36083 | 0.36083 | 0.0 | 11.41 Comm | 0.03289 | 0.03289 | 0.03289 | 0.0 | 1.04 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.67075 | 0.67075 | 0.67075 | 0.0 | 21.22 Other | | 0.008896 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1576 ave 1576 max 1576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17016 ave 17016 max 17016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17016 Ave neighs/atom = 4.254 Neighbor list builds = 97 Dangerous builds = 90 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 2985.3477900327, Press = 531.995392839187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.598 | 5.598 | 5.598 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -4817.6988 -4817.6988 -5539.0465 -5539.0465 1395.496 1395.496 1620024 1620024 -1989.7979 -1989.7979 9000 -5492.0776 -5492.0776 -5538.5736 -5538.5736 89.949663 89.949663 1933807.7 1933807.7 -203.34337 -203.34337 Loop time of 3.05954 on 1 procs for 1000 steps with 4000 atoms Performance: 28.240 ns/day, 0.850 hours/ns, 326.847 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0757 | 2.0757 | 2.0757 | 0.0 | 67.84 Neigh | 0.41701 | 0.41701 | 0.41701 | 0.0 | 13.63 Comm | 0.018745 | 0.018745 | 0.018745 | 0.0 | 0.61 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.53934 | 0.53934 | 0.53934 | 0.0 | 17.63 Other | | 0.00874 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1458 ave 1458 max 1458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15496 ave 15496 max 15496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15496 Ave neighs/atom = 3.874 Neighbor list builds = 95 Dangerous builds = 85 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 2695.23589581582, Press = 487.558793714463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.636 | 5.636 | 5.636 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -5492.0776 -5492.0776 -5538.5736 -5538.5736 89.949663 89.949663 1933807.7 1933807.7 -203.34337 -203.34337 10000 -4914.826 -4914.826 -5518.9924 -5518.9924 1168.801 1168.801 2272524 2272524 85.213447 85.213447 Loop time of 3.0796 on 1 procs for 1000 steps with 4000 atoms Performance: 28.056 ns/day, 0.855 hours/ns, 324.717 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8228 | 1.8228 | 1.8228 | 0.0 | 59.19 Neigh | 0.39223 | 0.39223 | 0.39223 | 0.0 | 12.74 Comm | 0.038089 | 0.038089 | 0.038089 | 0.0 | 1.24 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Modify | 0.79744 | 0.79744 | 0.79744 | 0.0 | 25.89 Other | | 0.02898 | | | 0.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1363 ave 1363 max 1363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14370 ave 14370 max 14370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14370 Ave neighs/atom = 3.5925 Neighbor list builds = 94 Dangerous builds = 82 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 2445.87448422155, Press = 484.03820269349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.678 | 5.678 | 5.678 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -4914.826 -4914.826 -5518.9924 -5518.9924 1168.801 1168.801 2272524 2272524 85.213447 85.213447 11000 -5509.8334 -5509.8334 -5526.225 -5526.225 31.710679 31.710679 2580878.8 2580878.8 -578.65183 -578.65183 Loop time of 2.87111 on 1 procs for 1000 steps with 4000 atoms Performance: 30.093 ns/day, 0.798 hours/ns, 348.298 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4823 | 1.4823 | 1.4823 | 0.0 | 51.63 Neigh | 0.27626 | 0.27626 | 0.27626 | 0.0 | 9.62 Comm | 0.056398 | 0.056398 | 0.056398 | 0.0 | 1.96 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.98623 | 0.98623 | 0.98623 | 0.0 | 34.35 Other | | 0.06985 | | | 2.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1302 ave 1302 max 1302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13636 ave 13636 max 13636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13636 Ave neighs/atom = 3.409 Neighbor list builds = 82 Dangerous builds = 63 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 2220.37871679121, Press = 434.030869960782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.725 | 5.725 | 5.725 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -5509.8334 -5509.8334 -5526.225 -5526.225 31.710679 31.710679 2580878.8 2580878.8 -578.65183 -578.65183 12000 -4917.8886 -4917.8886 -5521.8143 -5521.8143 1168.3351 1168.3351 2932854 2932854 163.95743 163.95743 Loop time of 2.86519 on 1 procs for 1000 steps with 4000 atoms Performance: 30.155 ns/day, 0.796 hours/ns, 349.017 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8622 | 1.8622 | 1.8622 | 0.0 | 64.99 Neigh | 0.20515 | 0.20515 | 0.20515 | 0.0 | 7.16 Comm | 0.035638 | 0.035638 | 0.035638 | 0.0 | 1.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.75253 | 0.75253 | 0.75253 | 0.0 | 26.26 Other | | 0.009649 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1249 ave 1249 max 1249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13132 ave 13132 max 13132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13132 Ave neighs/atom = 3.283 Neighbor list builds = 80 Dangerous builds = 55 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 2073.25930708036, Press = 410.705963221879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.75 | 5.75 | 5.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -4917.8886 -4917.8886 -5521.8143 -5521.8143 1168.3351 1168.3351 2932854 2932854 163.95743 163.95743 13000 -5507.4405 -5507.4405 -5507.8373 -5507.8373 0.76760796 0.76760796 3314950.4 3314950.4 -19.485506 -19.485506 Loop time of 2.85738 on 1 procs for 1000 steps with 4000 atoms Performance: 30.238 ns/day, 0.794 hours/ns, 349.971 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7596 | 1.7596 | 1.7596 | 0.0 | 61.58 Neigh | 0.24252 | 0.24252 | 0.24252 | 0.0 | 8.49 Comm | 0.07443 | 0.07443 | 0.07443 | 0.0 | 2.60 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.75015 | 0.75015 | 0.75015 | 0.0 | 26.25 Other | | 0.0306 | | | 1.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1195 ave 1195 max 1195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12654 ave 12654 max 12654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12654 Ave neighs/atom = 3.1635 Neighbor list builds = 66 Dangerous builds = 41 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 1908.85607872036, Press = 373.217204082111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.802 | 5.802 | 5.802 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -5507.4405 -5507.4405 -5507.8373 -5507.8373 0.76760796 0.76760796 3314950.4 3314950.4 -19.485506 -19.485506 14000 -5469.2935 -5469.2935 -5493.3544 -5493.3544 46.547617 46.547617 3542493.2 3542493.2 6.7333566 6.7333566 Loop time of 2.91198 on 1 procs for 1000 steps with 4000 atoms Performance: 29.671 ns/day, 0.809 hours/ns, 343.409 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7072 | 1.7072 | 1.7072 | 0.0 | 58.63 Neigh | 0.15506 | 0.15506 | 0.15506 | 0.0 | 5.32 Comm | 0.012232 | 0.012232 | 0.012232 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 1.0147 | 1.0147 | 1.0147 | 0.0 | 34.85 Other | | 0.02277 | | | 0.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12482 ave 12482 max 12482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12482 Ave neighs/atom = 3.1205 Neighbor list builds = 39 Dangerous builds = 25 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 1748.16039717927, Press = 337.645228057519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.83 | 5.83 | 5.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -5469.2935 -5469.2935 -5493.3544 -5493.3544 46.547617 46.547617 3542493.2 3542493.2 6.7333566 6.7333566 15000 -5521.3177 -5521.3177 -5521.6364 -5521.6364 0.61659577 0.61659577 3828833.3 3828833.3 -6.0776852 -6.0776852 Loop time of 2.84426 on 1 procs for 1000 steps with 4000 atoms Performance: 30.377 ns/day, 0.790 hours/ns, 351.585 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4987 | 1.4987 | 1.4987 | 0.0 | 52.69 Neigh | 0.18293 | 0.18293 | 0.18293 | 0.0 | 6.43 Comm | 0.032402 | 0.032402 | 0.032402 | 0.0 | 1.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.0684 | 1.0684 | 1.0684 | 0.0 | 37.56 Other | | 0.06183 | | | 2.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1140 ave 1140 max 1140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12318 ave 12318 max 12318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12318 Ave neighs/atom = 3.0795 Neighbor list builds = 46 Dangerous builds = 28 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 1626.74745154869, Press = 312.252079389352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.86 | 5.86 | 5.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -5521.3177 -5521.3177 -5521.6364 -5521.6364 0.61659577 0.61659577 3828833.3 3828833.3 -6.0776852 -6.0776852 16000 -5506.6922 -5506.6922 -5506.8931 -5506.8931 0.38870552 0.38870552 4105447.3 4105447.3 -4.4881076 -4.4881076 Loop time of 3.02963 on 1 procs for 1000 steps with 4000 atoms Performance: 28.518 ns/day, 0.842 hours/ns, 330.073 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6965 | 1.6965 | 1.6965 | 0.0 | 56.00 Neigh | 0.11842 | 0.11842 | 0.11842 | 0.0 | 3.91 Comm | 0.032183 | 0.032183 | 0.032183 | 0.0 | 1.06 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 1.1701 | 1.1701 | 1.1701 | 0.0 | 38.62 Other | | 0.01239 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1104 ave 1104 max 1104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12182 ave 12182 max 12182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12182 Ave neighs/atom = 3.0455 Neighbor list builds = 42 Dangerous builds = 26 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 1516.58138026524, Press = 286.467616956673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.89 | 5.89 | 5.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -5506.6922 -5506.6922 -5506.8931 -5506.8931 0.38870552 0.38870552 4105447.3 4105447.3 -4.4881076 -4.4881076 17000 -5271.5862 -5271.5862 -5483.0809 -5483.0809 409.15091 409.15091 4336094.3 4336094.3 49.06109 49.06109 Loop time of 3.06946 on 1 procs for 1000 steps with 4000 atoms Performance: 28.148 ns/day, 0.853 hours/ns, 325.790 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6399 | 1.6399 | 1.6399 | 0.0 | 53.43 Neigh | 0.11179 | 0.11179 | 0.11179 | 0.0 | 3.64 Comm | 0.031953 | 0.031953 | 0.031953 | 0.0 | 1.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 1.2029 | 1.2029 | 1.2029 | 0.0 | 39.19 Other | | 0.08285 | | | 2.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1084 ave 1084 max 1084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12080 ave 12080 max 12080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12080 Ave neighs/atom = 3.02 Neighbor list builds = 40 Dangerous builds = 22 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 1421.79480755119, Press = 265.320084899076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.921 | 5.921 | 5.921 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -5271.5862 -5271.5862 -5483.0809 -5483.0809 409.15091 409.15091 4336094.3 4336094.3 49.06109 49.06109 18000 -5459.1207 -5459.1207 -5459.1884 -5459.1884 0.13107866 0.13107866 4734614.3 4734614.3 3.4627938 3.4627938 Loop time of 2.98368 on 1 procs for 1000 steps with 4000 atoms Performance: 28.958 ns/day, 0.829 hours/ns, 335.157 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6375 | 1.6375 | 1.6375 | 0.0 | 54.88 Neigh | 0.10514 | 0.10514 | 0.10514 | 0.0 | 3.52 Comm | 0.072178 | 0.072178 | 0.072178 | 0.0 | 2.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 1.1369 | 1.1369 | 1.1369 | 0.0 | 38.11 Other | | 0.03188 | | | 1.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11906 ave 11906 max 11906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11906 Ave neighs/atom = 2.9765 Neighbor list builds = 47 Dangerous builds = 30 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 1351.86808917255, Press = 248.587830623248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.988 | 5.988 | 5.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -5459.1207 -5459.1207 -5459.1884 -5459.1884 0.13107866 0.13107866 4734614.3 4734614.3 3.4627938 3.4627938 19000 -5436.6446 -5436.6446 -5449.2505 -5449.2505 24.387013 24.387013 4837917.2 4837917.2 1.5990728 1.5990728 Loop time of 2.72965 on 1 procs for 1000 steps with 4000 atoms Performance: 31.652 ns/day, 0.758 hours/ns, 366.348 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4866 | 1.4866 | 1.4866 | 0.0 | 54.46 Neigh | 0.051586 | 0.051586 | 0.051586 | 0.0 | 1.89 Comm | 0.030725 | 0.030725 | 0.030725 | 0.0 | 1.13 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 1.1468 | 1.1468 | 1.1468 | 0.0 | 42.01 Other | | 0.01392 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1025 ave 1025 max 1025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11852 ave 11852 max 11852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11852 Ave neighs/atom = 2.963 Neighbor list builds = 23 Dangerous builds = 11 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 1263.44020917472, Press = 231.379566828481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.988 | 5.988 | 5.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -5436.6446 -5436.6446 -5449.2505 -5449.2505 24.387013 24.387013 4837917.2 4837917.2 1.5990728 1.5990728 20000 -5419.159 -5419.159 -5419.2832 -5419.2832 0.24035021 0.24035021 5341260.3 5341260.3 -1.7102281 -1.7102281 Loop time of 3.16231 on 1 procs for 1000 steps with 4000 atoms Performance: 27.322 ns/day, 0.878 hours/ns, 316.225 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7028 | 1.7028 | 1.7028 | 0.0 | 53.85 Neigh | 0.15232 | 0.15232 | 0.15232 | 0.0 | 4.82 Comm | 0.041303 | 0.041303 | 0.041303 | 0.0 | 1.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 1.2129 | 1.2129 | 1.2129 | 0.0 | 38.35 Other | | 0.053 | | | 1.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 992 ave 992 max 992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11680 ave 11680 max 11680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11680 Ave neighs/atom = 2.92 Neighbor list builds = 37 Dangerous builds = 29 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 1214.14772911451, Press = 221.420098419585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.06 | 6.06 | 6.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -5419.159 -5419.159 -5419.2832 -5419.2832 0.24035021 0.24035021 5341260.3 5341260.3 -1.7102281 -1.7102281 21000 -2215.8876 -2215.8876 -5410.7344 -5410.7344 6180.6477 6180.6477 5491322.5 5491322.5 562.66279 562.66279 Loop time of 3.11873 on 1 procs for 1000 steps with 4000 atoms Performance: 27.704 ns/day, 0.866 hours/ns, 320.644 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7977 | 1.7977 | 1.7977 | 0.0 | 57.64 Neigh | 0.032093 | 0.032093 | 0.032093 | 0.0 | 1.03 Comm | 0.093371 | 0.093371 | 0.093371 | 0.0 | 2.99 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 1.1605 | 1.1605 | 1.1605 | 0.0 | 37.21 Other | | 0.03504 | | | 1.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 981 ave 981 max 981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11650 ave 11650 max 11650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11650 Ave neighs/atom = 2.9125 Neighbor list builds = 10 Dangerous builds = 6 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 1153.71332047382, Press = 209.082562505574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.06 | 6.06 | 6.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -2215.8876 -2215.8876 -5410.7344 -5410.7344 6180.6477 6180.6477 5491322.5 5491322.5 562.66279 562.66279 22000 -5398.4278 -5398.4278 -5398.6748 -5398.6748 0.47795416 0.47795416 5845570.3 5845570.3 -0.35167538 -0.35167538 Loop time of 2.89894 on 1 procs for 1000 steps with 4000 atoms Performance: 29.804 ns/day, 0.805 hours/ns, 344.953 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6662 | 1.6662 | 1.6662 | 0.0 | 57.48 Neigh | 0.068769 | 0.068769 | 0.068769 | 0.0 | 2.37 Comm | 0.0098233 | 0.0098233 | 0.0098233 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 1.1201 | 1.1201 | 1.1201 | 0.0 | 38.64 Other | | 0.03408 | | | 1.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 958 ave 958 max 958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11596 ave 11596 max 11596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11596 Ave neighs/atom = 2.899 Neighbor list builds = 21 Dangerous builds = 12 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 1109.72345201701, Press = 198.783379691704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.098 | 6.098 | 6.098 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -5398.4278 -5398.4278 -5398.6748 -5398.6748 0.47795416 0.47795416 5845570.3 5845570.3 -0.35167538 -0.35167538 23000 -5392.7005 -5392.7005 -5392.7652 -5392.7652 0.125203 0.125203 5989441 5989441 -0.020529052 -0.020529052 Loop time of 2.84414 on 1 procs for 1000 steps with 4000 atoms Performance: 30.378 ns/day, 0.790 hours/ns, 351.600 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5502 | 1.5502 | 1.5502 | 0.0 | 54.51 Neigh | 0.041478 | 0.041478 | 0.041478 | 0.0 | 1.46 Comm | 0.029447 | 0.029447 | 0.029447 | 0.0 | 1.04 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 1.1687 | 1.1687 | 1.1687 | 0.0 | 41.09 Other | | 0.0543 | | | 1.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 955 ave 955 max 955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11542 ave 11542 max 11542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11542 Ave neighs/atom = 2.8855 Neighbor list builds = 16 Dangerous builds = 9 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 1055.88287754362, Press = 188.149250153509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.137 | 6.137 | 6.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -5392.7005 -5392.7005 -5392.7652 -5392.7652 0.125203 0.125203 5989441 5989441 -0.020529052 -0.020529052 24000 -5322.4508 -5322.4508 -5322.4899 -5322.4899 0.075693471 0.075693471 6491073.1 6491073.1 -0.43414899 -0.43414899 Loop time of 3.02605 on 1 procs for 1000 steps with 4000 atoms Performance: 28.552 ns/day, 0.841 hours/ns, 330.464 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6939 | 1.6939 | 1.6939 | 0.0 | 55.98 Neigh | 0.12371 | 0.12371 | 0.12371 | 0.0 | 4.09 Comm | 0.03135 | 0.03135 | 0.03135 | 0.0 | 1.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 1.1144 | 1.1144 | 1.1144 | 0.0 | 36.83 Other | | 0.0626 | | | 2.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 928 ave 928 max 928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11302 ave 11302 max 11302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11302 Ave neighs/atom = 2.8255 Neighbor list builds = 45 Dangerous builds = 26 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 1035.49151600697, Press = 180.236777348828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.178 | 6.178 | 6.178 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -5322.4508 -5322.4508 -5322.4899 -5322.4899 0.075693471 0.075693471 6491073.1 6491073.1 -0.43414899 -0.43414899 25000 -5315.9626 -5315.9626 -5321.4574 -5321.4574 10.630016 10.630016 6697423.7 6697423.7 1.4061684 1.4061684 Loop time of 2.8985 on 1 procs for 1000 steps with 4000 atoms Performance: 29.808 ns/day, 0.805 hours/ns, 345.006 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4995 | 1.4995 | 1.4995 | 0.0 | 51.73 Neigh | 0.16815 | 0.16815 | 0.16815 | 0.0 | 5.80 Comm | 0.010572 | 0.010572 | 0.010572 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.207 | 1.207 | 1.207 | 0.0 | 41.64 Other | | 0.0133 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 925 ave 925 max 925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11282 ave 11282 max 11282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11282 Ave neighs/atom = 2.8205 Neighbor list builds = 37 Dangerous builds = 20 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 991.639553928344, Press = 171.897101032608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.219 | 6.219 | 6.219 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -5315.9626 -5315.9626 -5321.4574 -5321.4574 10.630016 10.630016 6697423.7 6697423.7 1.4061684 1.4061684 26000 -5229.4582 -5229.4582 -5306.6008 -5306.6008 149.23759 149.23759 7217079.4 7217079.4 1.5305756 1.5305756 Loop time of 3.06061 on 1 procs for 1000 steps with 4000 atoms Performance: 28.230 ns/day, 0.850 hours/ns, 326.733 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5938 | 1.5938 | 1.5938 | 0.0 | 52.07 Neigh | 0.26395 | 0.26395 | 0.26395 | 0.0 | 8.62 Comm | 0.032137 | 0.032137 | 0.032137 | 0.0 | 1.05 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.1598 | 1.1598 | 1.1598 | 0.0 | 37.89 Other | | 0.01092 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 898 ave 898 max 898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11250 ave 11250 max 11250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11250 Ave neighs/atom = 2.8125 Neighbor list builds = 62 Dangerous builds = 38 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 963.8912203373, Press = 165.271633828344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.263 | 6.263 | 6.263 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -5229.4582 -5229.4582 -5306.6008 -5306.6008 149.23759 149.23759 7217079.4 7217079.4 1.5305756 1.5305756 27000 -1925.5423 -1925.5423 -5298.647 -5298.647 6525.4998 6525.4998 7530010 7530010 463.12531 463.12531 Loop time of 3.01174 on 1 procs for 1000 steps with 4000 atoms Performance: 28.688 ns/day, 0.837 hours/ns, 332.034 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4533 | 1.4533 | 1.4533 | 0.0 | 48.26 Neigh | 0.14722 | 0.14722 | 0.14722 | 0.0 | 4.89 Comm | 0.0098357 | 0.0098357 | 0.0098357 | 0.0 | 0.33 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 1.3685 | 1.3685 | 1.3685 | 0.0 | 45.44 Other | | 0.03277 | | | 1.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 880 ave 880 max 880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11224 ave 11224 max 11224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11224 Ave neighs/atom = 2.806 Neighbor list builds = 35 Dangerous builds = 20 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 930.997251747535, Press = 158.563857786483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.401 | 6.401 | 6.401 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -1925.5423 -1925.5423 -5298.647 -5298.647 6525.4998 6525.4998 7530010 7530010 463.12531 463.12531 28000 -5285.6618 -5285.6618 -5286.0553 -5286.0553 0.76116343 0.76116343 8020031.2 8020031.2 3.675577 3.675577 Loop time of 3.15564 on 1 procs for 1000 steps with 4000 atoms Performance: 27.380 ns/day, 0.877 hours/ns, 316.893 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6686 | 1.6686 | 1.6686 | 0.0 | 52.88 Neigh | 0.023737 | 0.023737 | 0.023737 | 0.0 | 0.75 Comm | 0.02894 | 0.02894 | 0.02894 | 0.0 | 0.92 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.4005 | 1.4005 | 1.4005 | 0.0 | 44.38 Other | | 0.03389 | | | 1.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 854 ave 854 max 854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11178 ave 11178 max 11178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11178 Ave neighs/atom = 2.7945 Neighbor list builds = 18 Dangerous builds = 11 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 906.761352281297, Press = 152.656070901039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.401 | 6.401 | 6.401 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -5285.6618 -5285.6618 -5286.0553 -5286.0553 0.76116343 0.76116343 8020031.2 8020031.2 3.675577 3.675577 29000 -4864.6822 -4864.6822 -5251.75 -5251.75 748.809 748.809 8425261.3 8425261.3 35.609375 35.609375 Loop time of 2.7859 on 1 procs for 1000 steps with 4000 atoms Performance: 31.013 ns/day, 0.774 hours/ns, 358.951 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4613 | 1.4613 | 1.4613 | 0.0 | 52.45 Neigh | 0.044964 | 0.044964 | 0.044964 | 0.0 | 1.61 Comm | 0.0087221 | 0.0087221 | 0.0087221 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 1.237 | 1.237 | 1.237 | 0.0 | 44.40 Other | | 0.0339 | | | 1.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 845 ave 845 max 845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11074 ave 11074 max 11074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11074 Ave neighs/atom = 2.7685 Neighbor list builds = 19 Dangerous builds = 15 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 882.560350894164, Press = 147.177433122678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.401 | 6.401 | 6.401 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -4864.6822 -4864.6822 -5251.75 -5251.75 748.809 748.809 8425261.3 8425261.3 35.609375 35.609375 30000 -5248.1977 -5248.1977 -5248.2551 -5248.2551 0.11100766 0.11100766 8806426.3 8806426.3 -0.019688641 -0.019688641 Loop time of 3.19634 on 1 procs for 1000 steps with 4000 atoms Performance: 27.031 ns/day, 0.888 hours/ns, 312.858 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4925 | 1.4925 | 1.4925 | 0.0 | 46.69 Neigh | 0.096596 | 0.096596 | 0.096596 | 0.0 | 3.02 Comm | 0.049522 | 0.049522 | 0.049522 | 0.0 | 1.55 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 1.5036 | 1.5036 | 1.5036 | 0.0 | 47.04 Other | | 0.05408 | | | 1.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 830 ave 830 max 830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11032 ave 11032 max 11032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11032 Ave neighs/atom = 2.758 Neighbor list builds = 26 Dangerous builds = 16 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 856.646789599356, Press = 142.298927420752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.45 | 6.45 | 6.45 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -5248.1977 -5248.1977 -5248.2551 -5248.2551 0.11100766 0.11100766 8806426.3 8806426.3 -0.019688641 -0.019688641 31000 -5247.7061 -5247.7061 -5247.7294 -5247.7294 0.044955265 0.044955265 9177013.7 9177013.7 -0.21596501 -0.21596501 Loop time of 2.92023 on 1 procs for 1000 steps with 4000 atoms Performance: 29.587 ns/day, 0.811 hours/ns, 342.439 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5091 | 1.5091 | 1.5091 | 0.0 | 51.68 Neigh | 0.066422 | 0.066422 | 0.066422 | 0.0 | 2.27 Comm | 0.008616 | 0.008616 | 0.008616 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 1.3022 | 1.3022 | 1.3022 | 0.0 | 44.59 Other | | 0.03388 | | | 1.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 823 ave 823 max 823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11030 ave 11030 max 11030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11030 Ave neighs/atom = 2.7575 Neighbor list builds = 19 Dangerous builds = 13 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 832.277501001839, Press = 137.343520969002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.501 | 6.501 | 6.501 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -5247.7061 -5247.7061 -5247.7294 -5247.7294 0.044955265 0.044955265 9177013.7 9177013.7 -0.21596501 -0.21596501 32000 -5206.0466 -5206.0466 -5211.9934 -5211.9934 11.504377 11.504377 9954389.7 9954389.7 -0.46393731 -0.46393731 Loop time of 3.07351 on 1 procs for 1000 steps with 4000 atoms Performance: 28.111 ns/day, 0.854 hours/ns, 325.361 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4269 | 1.4269 | 1.4269 | 0.0 | 46.43 Neigh | 0.083451 | 0.083451 | 0.083451 | 0.0 | 2.72 Comm | 0.009697 | 0.009697 | 0.009697 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.5407 | 1.5407 | 1.5407 | 0.0 | 50.13 Other | | 0.01268 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 798 ave 798 max 798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10918 ave 10918 max 10918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10918 Ave neighs/atom = 2.7295 Neighbor list builds = 38 Dangerous builds = 28 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 820.656428867471, Press = 132.863572594013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.553 | 6.553 | 6.553 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -5206.0466 -5206.0466 -5211.9934 -5211.9934 11.504377 11.504377 9954389.7 9954389.7 -0.46393731 -0.46393731 33000 -5215.2205 -5215.2205 -5215.7824 -5215.7824 1.0870558 1.0870558 10068528 10068528 -0.30048106 -0.30048106 Loop time of 2.89719 on 1 procs for 1000 steps with 4000 atoms Performance: 29.822 ns/day, 0.805 hours/ns, 345.162 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6118 | 1.6118 | 1.6118 | 0.0 | 55.63 Neigh | 0.011049 | 0.011049 | 0.011049 | 0.0 | 0.38 Comm | 0.02827 | 0.02827 | 0.02827 | 0.0 | 0.98 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 1.1713 | 1.1713 | 1.1713 | 0.0 | 40.43 Other | | 0.07471 | | | 2.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 795 ave 795 max 795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10904 ave 10904 max 10904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10904 Ave neighs/atom = 2.726 Neighbor list builds = 8 Dangerous builds = 4 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 793.770334024138, Press = 128.234888540389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.607 | 6.607 | 6.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -5215.2205 -5215.2205 -5215.7824 -5215.7824 1.0870558 1.0870558 10068528 10068528 -0.30048106 -0.30048106 34000 -5209.4547 -5209.4547 -5209.4636 -5209.4636 0.017302323 0.017302323 10517248 10517248 0.0020697078 0.0020697078 Loop time of 2.92044 on 1 procs for 1000 steps with 4000 atoms Performance: 29.585 ns/day, 0.811 hours/ns, 342.414 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6319 | 1.6319 | 1.6319 | 0.0 | 55.88 Neigh | 0.040112 | 0.040112 | 0.040112 | 0.0 | 1.37 Comm | 0.007561 | 0.007561 | 0.007561 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 1.226 | 1.226 | 1.226 | 0.0 | 41.98 Other | | 0.01485 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 777 ave 777 max 777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10890 ave 10890 max 10890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10890 Ave neighs/atom = 2.7225 Neighbor list builds = 7 Dangerous builds = 4 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 780.293186157693, Press = 124.477622454514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -5209.4547 -5209.4547 -5209.4636 -5209.4636 0.017302323 0.017302323 10517248 10517248 0.0020697078 0.0020697078 35000 -5174.2804 -5174.2804 -5176.387 -5176.387 4.0754383 4.0754383 10990353 10990353 -0.35370615 -0.35370615 Loop time of 3.10879 on 1 procs for 1000 steps with 4000 atoms Performance: 27.792 ns/day, 0.864 hours/ns, 321.669 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6901 | 1.6901 | 1.6901 | 0.0 | 54.36 Neigh | 0.088793 | 0.088793 | 0.088793 | 0.0 | 2.86 Comm | 0.028303 | 0.028303 | 0.028303 | 0.0 | 0.91 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 1.2675 | 1.2675 | 1.2675 | 0.0 | 40.77 Other | | 0.03408 | | | 1.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 765 ave 765 max 765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10780 ave 10780 max 10780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10780 Ave neighs/atom = 2.695 Neighbor list builds = 20 Dangerous builds = 11 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 764.990436749427, Press = 120.969878945501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.719 | 6.719 | 6.719 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -5174.2804 -5174.2804 -5176.387 -5176.387 4.0754383 4.0754383 10990353 10990353 -0.35370615 -0.35370615 36000 -5156.1966 -5156.1966 -5161.493 -5161.493 10.246248 10.246248 11683522 11683522 0.97865312 0.97865312 Loop time of 3.11291 on 1 procs for 1000 steps with 4000 atoms Performance: 27.755 ns/day, 0.865 hours/ns, 321.243 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6047 | 1.6047 | 1.6047 | 0.0 | 51.55 Neigh | 0.18336 | 0.18336 | 0.18336 | 0.0 | 5.89 Comm | 0.009443 | 0.009443 | 0.009443 | 0.0 | 0.30 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 1.2839 | 1.2839 | 1.2839 | 0.0 | 41.24 Other | | 0.03145 | | | 1.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 744 ave 744 max 744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10744 ave 10744 max 10744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10744 Ave neighs/atom = 2.686 Neighbor list builds = 45 Dangerous builds = 27 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 750.625631286791, Press = 117.537449940993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.777 | 6.777 | 6.777 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -5156.1966 -5156.1966 -5161.493 -5161.493 10.246248 10.246248 11683522 11683522 0.97865312 0.97865312 37000 -5157.323 -5157.323 -5162.3686 -5162.3686 9.7610617 9.7610617 12489128 12489128 0.064697534 0.064697534 Loop time of 3.21762 on 1 procs for 1000 steps with 4000 atoms Performance: 26.852 ns/day, 0.894 hours/ns, 310.788 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6886 | 1.6886 | 1.6886 | 0.0 | 52.48 Neigh | 0.21479 | 0.21479 | 0.21479 | 0.0 | 6.68 Comm | 0.030945 | 0.030945 | 0.030945 | 0.0 | 0.96 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 1.2526 | 1.2526 | 1.2526 | 0.0 | 38.93 Other | | 0.03066 | | | 0.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 733 ave 733 max 733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10742 ave 10742 max 10742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10742 Ave neighs/atom = 2.6855 Neighbor list builds = 66 Dangerous builds = 40 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 736.375627468367, Press = 114.288356496956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.838 | 6.838 | 6.838 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -5157.323 -5157.323 -5162.3686 -5162.3686 9.7610617 9.7610617 12489128 12489128 0.064697534 0.064697534 38000 -5149.4253 -5149.4253 -5158.7279 -5158.7279 17.996478 17.996478 13368132 13368132 1.1673576 1.1673576 Loop time of 3.29621 on 1 procs for 1000 steps with 4000 atoms Performance: 26.212 ns/day, 0.916 hours/ns, 303.379 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5169 | 1.5169 | 1.5169 | 0.0 | 46.02 Neigh | 0.19929 | 0.19929 | 0.19929 | 0.0 | 6.05 Comm | 0.030969 | 0.030969 | 0.030969 | 0.0 | 0.94 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 1.5182 | 1.5182 | 1.5182 | 0.0 | 46.06 Other | | 0.03081 | | | 0.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 710 ave 710 max 710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10734 ave 10734 max 10734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10734 Ave neighs/atom = 2.6835 Neighbor list builds = 67 Dangerous builds = 39 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 722.813066182522, Press = 111.20306978962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.963 | 6.963 | 6.963 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -5149.4253 -5149.4253 -5158.7279 -5158.7279 17.996478 17.996478 13368132 13368132 1.1673576 1.1673576 39000 -5134.0565 -5134.0565 -5158.6613 -5158.6613 47.599559 47.599559 14302982 14302982 1.6333068 1.6333068 Loop time of 3.13939 on 1 procs for 1000 steps with 4000 atoms Performance: 27.521 ns/day, 0.872 hours/ns, 318.533 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5379 | 1.5379 | 1.5379 | 0.0 | 48.99 Neigh | 0.28827 | 0.28827 | 0.28827 | 0.0 | 9.18 Comm | 0.030598 | 0.030598 | 0.030598 | 0.0 | 0.97 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 1.2722 | 1.2722 | 1.2722 | 0.0 | 40.53 Other | | 0.01035 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 693 ave 693 max 693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10732 ave 10732 max 10732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10732 Ave neighs/atom = 2.683 Neighbor list builds = 66 Dangerous builds = 38 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 709.887633291601, Press = 108.268385554465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -5134.0565 -5134.0565 -5158.6613 -5158.6613 47.599559 47.599559 14302982 14302982 1.6333068 1.6333068 40000 -5157.2857 -5157.2857 -5157.2857 -5157.2857 0.00012465737 0.00012465737 15014158 15014158 -0.018257457 -0.018257457 Loop time of 2.95851 on 1 procs for 1000 steps with 4000 atoms Performance: 29.204 ns/day, 0.822 hours/ns, 338.008 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5267 | 1.5267 | 1.5267 | 0.0 | 51.61 Neigh | 0.13766 | 0.13766 | 0.13766 | 0.0 | 4.65 Comm | 0.0084052 | 0.0084052 | 0.0084052 | 0.0 | 0.28 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 1.2725 | 1.2725 | 1.2725 | 0.0 | 43.01 Other | | 0.01315 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 680 ave 680 max 680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10722 ave 10722 max 10722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10722 Ave neighs/atom = 2.6805 Neighbor list builds = 32 Dangerous builds = 20 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 696.611399966385, Press = 105.426443096592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.234 | 7.234 | 7.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -5157.2857 -5157.2857 -5157.2857 -5157.2857 0.00012465737 0.00012465737 15014158 15014158 -0.018257457 -0.018257457 41000 -5142.1829 -5142.1829 -5142.2391 -5142.2391 0.108848 0.108848 15695030 15695030 -0.13781225 -0.13781225 Loop time of 2.99723 on 1 procs for 1000 steps with 4000 atoms Performance: 28.827 ns/day, 0.833 hours/ns, 333.641 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5415 | 1.5415 | 1.5415 | 0.0 | 51.43 Neigh | 0.089589 | 0.089589 | 0.089589 | 0.0 | 2.99 Comm | 0.0075927 | 0.0075927 | 0.0075927 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 1.2845 | 1.2845 | 1.2845 | 0.0 | 42.86 Other | | 0.07402 | | | 2.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10676 ave 10676 max 10676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10676 Ave neighs/atom = 2.669 Neighbor list builds = 19 Dangerous builds = 12 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 684.64211616931, Press = 102.749357223581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.234 | 7.234 | 7.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -5142.1829 -5142.1829 -5142.2391 -5142.2391 0.108848 0.108848 15695030 15695030 -0.13781225 -0.13781225 42000 -5126.9988 -5126.9988 -5127.5583 -5127.5583 1.0823124 1.0823124 16369242 16369242 -0.088382288 -0.088382288 Loop time of 3.28171 on 1 procs for 1000 steps with 4000 atoms Performance: 26.328 ns/day, 0.912 hours/ns, 304.719 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6187 | 1.6187 | 1.6187 | 0.0 | 49.33 Neigh | 0.030745 | 0.030745 | 0.030745 | 0.0 | 0.94 Comm | 0.046754 | 0.046754 | 0.046754 | 0.0 | 1.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 1.5708 | 1.5708 | 1.5708 | 0.0 | 47.86 Other | | 0.01466 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 650 ave 650 max 650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10616 ave 10616 max 10616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10616 Ave neighs/atom = 2.654 Neighbor list builds = 7 Dangerous builds = 4 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 677.03756987032, Press = 100.311784989706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.307 | 7.307 | 7.307 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -5126.9988 -5126.9988 -5127.5583 -5127.5583 1.0823124 1.0823124 16369242 16369242 -0.088382288 -0.088382288 43000 -5079.7013 -5079.7013 -5124.8175 -5124.8175 87.280458 87.280458 17029068 17029068 -2.475095 -2.475095 Loop time of 2.8036 on 1 procs for 1000 steps with 4000 atoms Performance: 30.818 ns/day, 0.779 hours/ns, 356.685 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4109 | 1.4109 | 1.4109 | 0.0 | 50.33 Neigh | 0.08634 | 0.08634 | 0.08634 | 0.0 | 3.08 Comm | 0.0071838 | 0.0071838 | 0.0071838 | 0.0 | 0.26 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 1.2654 | 1.2654 | 1.2654 | 0.0 | 45.13 Other | | 0.03372 | | | 1.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 637 ave 637 max 637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10618 ave 10618 max 10618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10618 Ave neighs/atom = 2.6545 Neighbor list builds = 19 Dangerous builds = 11 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 665.229413170748, Press = 97.8682926095998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.381 | 7.381 | 7.381 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -5079.7013 -5079.7013 -5124.8175 -5124.8175 87.280458 87.280458 17029068 17029068 -2.475095 -2.475095 44000 -5003.026 -5003.026 -5044.5757 -5044.5757 80.380698 80.380698 18735728 18735728 -26.150745 -26.150745 Loop time of 2.82788 on 1 procs for 1000 steps with 4000 atoms Performance: 30.553 ns/day, 0.786 hours/ns, 353.622 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4472 | 1.4472 | 1.4472 | 0.0 | 51.18 Neigh | 0.090709 | 0.090709 | 0.090709 | 0.0 | 3.21 Comm | 0.066725 | 0.066725 | 0.066725 | 0.0 | 2.36 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 1.1601 | 1.1601 | 1.1601 | 0.0 | 41.02 Other | | 0.06312 | | | 2.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 624 ave 624 max 624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10480 ave 10480 max 10480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10480 Ave neighs/atom = 2.62 Neighbor list builds = 32 Dangerous builds = 24 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 665.17580013977, Press = 95.8446744504747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.535 | 7.535 | 7.535 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -5003.026 -5003.026 -5044.5757 -5044.5757 80.380698 80.380698 18735728 18735728 -26.150745 -26.150745 45000 -4343.4276 -4343.4276 -5067.4769 -5067.4769 1400.7226 1400.7226 19332381 19332381 23.047737 23.047737 Loop time of 3.29639 on 1 procs for 1000 steps with 4000 atoms Performance: 26.210 ns/day, 0.916 hours/ns, 303.362 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6418 | 1.6418 | 1.6418 | 0.0 | 49.81 Neigh | 0.14842 | 0.14842 | 0.14842 | 0.0 | 4.50 Comm | 0.047338 | 0.047338 | 0.047338 | 0.0 | 1.44 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 1.4045 | 1.4045 | 1.4045 | 0.0 | 42.61 Other | | 0.05428 | | | 1.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 618 ave 618 max 618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10444 ave 10444 max 10444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10444 Ave neighs/atom = 2.611 Neighbor list builds = 17 Dangerous builds = 9 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 656.069132442695, Press = 93.5952506675066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.615 | 7.615 | 7.615 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -4343.4276 -4343.4276 -5067.4769 -5067.4769 1400.7226 1400.7226 19332381 19332381 23.047737 23.047737 46000 -5049.4189 -5049.4189 -5068.9241 -5068.9241 37.734213 37.734213 20219844 20219844 2.1561734 2.1561734 Loop time of 3.06474 on 1 procs for 1000 steps with 4000 atoms Performance: 28.192 ns/day, 0.851 hours/ns, 326.292 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3438 | 1.3438 | 1.3438 | 0.0 | 43.85 Neigh | 0.098906 | 0.098906 | 0.098906 | 0.0 | 3.23 Comm | 0.0073564 | 0.0073564 | 0.0073564 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 1.5808 | 1.5808 | 1.5808 | 0.0 | 51.58 Other | | 0.03377 | | | 1.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 604 ave 604 max 604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10438 ave 10438 max 10438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10438 Ave neighs/atom = 2.6095 Neighbor list builds = 24 Dangerous builds = 17 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 645.089559053984, Press = 91.44395338273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.696 | 7.696 | 7.696 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -5049.4189 -5049.4189 -5068.9241 -5068.9241 37.734213 37.734213 20219844 20219844 2.1561734 2.1561734 47000 -5068.8249 -5068.8249 -5068.9384 -5068.9384 0.21958243 0.21958243 21010548 21010548 -0.070696573 -0.070696573 Loop time of 2.97545 on 1 procs for 1000 steps with 4000 atoms Performance: 29.038 ns/day, 0.827 hours/ns, 336.084 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4562 | 1.4562 | 1.4562 | 0.0 | 48.94 Neigh | 0.095313 | 0.095313 | 0.095313 | 0.0 | 3.20 Comm | 0.027402 | 0.027402 | 0.027402 | 0.0 | 0.92 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 1.3836 | 1.3836 | 1.3836 | 0.0 | 46.50 Other | | 0.01289 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 591 ave 591 max 591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10438 ave 10438 max 10438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10438 Ave neighs/atom = 2.6095 Neighbor list builds = 28 Dangerous builds = 16 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 634.255856163296, Press = 89.3891361760133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.78 | 7.78 | 7.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -5068.8249 -5068.8249 -5068.9384 -5068.9384 0.21958243 0.21958243 21010548 21010548 -0.070696573 -0.070696573 48000 -4917.8195 -4917.8195 -5067.4703 -5067.4703 289.5095 289.5095 22513841 22513841 6.9850216 6.9850216 Loop time of 2.89344 on 1 procs for 1000 steps with 4000 atoms Performance: 29.861 ns/day, 0.804 hours/ns, 345.610 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2675 | 1.2675 | 1.2675 | 0.0 | 43.81 Neigh | 0.15432 | 0.15432 | 0.15432 | 0.0 | 5.33 Comm | 0.0081758 | 0.0081758 | 0.0081758 | 0.0 | 0.28 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 1.3913 | 1.3913 | 1.3913 | 0.0 | 48.09 Other | | 0.07203 | | | 2.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 571 ave 571 max 571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10438 ave 10438 max 10438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10438 Ave neighs/atom = 2.6095 Neighbor list builds = 46 Dangerous builds = 31 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 627.678588830855, Press = 87.5161531114434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.953 | 7.953 | 7.953 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -4917.8195 -4917.8195 -5067.4703 -5067.4703 289.5095 289.5095 22513841 22513841 6.9850216 6.9850216 49000 -5066.196 -5066.196 -5068.7188 -5068.7188 4.8806046 4.8806046 23415329 23415329 0.054952397 0.054952397 Loop time of 3.21823 on 1 procs for 1000 steps with 4000 atoms Performance: 26.847 ns/day, 0.894 hours/ns, 310.730 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4862 | 1.4862 | 1.4862 | 0.0 | 46.18 Neigh | 0.18419 | 0.18419 | 0.18419 | 0.0 | 5.72 Comm | 0.0079479 | 0.0079479 | 0.0079479 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 1.507 | 1.507 | 1.507 | 0.0 | 46.83 Other | | 0.03287 | | | 1.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 562 ave 562 max 562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10440 ave 10440 max 10440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10440 Ave neighs/atom = 2.61 Neighbor list builds = 37 Dangerous builds = 20 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 617.466304947582, Press = 85.6242318761784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.043 | 8.043 | 8.043 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -5066.196 -5066.196 -5068.7188 -5068.7188 4.8806046 4.8806046 23415329 23415329 0.054952397 0.054952397 50000 -5062.0999 -5062.0999 -5062.1771 -5062.1771 0.14939797 0.14939797 24733571 24733571 -0.0018667355 -0.0018667355 Loop time of 3.44798 on 1 procs for 1000 steps with 4000 atoms Performance: 25.058 ns/day, 0.958 hours/ns, 290.025 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5367 | 1.5367 | 1.5367 | 0.0 | 44.57 Neigh | 0.13083 | 0.13083 | 0.13083 | 0.0 | 3.79 Comm | 0.027364 | 0.027364 | 0.027364 | 0.0 | 0.79 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 1.6998 | 1.6998 | 1.6998 | 0.0 | 49.30 Other | | 0.05327 | | | 1.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 554 ave 554 max 554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10408 ave 10408 max 10408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10408 Ave neighs/atom = 2.602 Neighbor list builds = 30 Dangerous builds = 22 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 610.973860820164, Press = 83.8773097926899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.228 | 8.228 | 8.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -5062.0999 -5062.0999 -5062.1771 -5062.1771 0.14939797 0.14939797 24733571 24733571 -0.0018667355 -0.0018667355 51000 -5015.3353 -5015.3353 -5015.3375 -5015.3375 0.0041884516 0.0041884516 26538720 26538720 -0.000598026 -0.000598026 Loop time of 2.74545 on 1 procs for 1000 steps with 4000 atoms Performance: 31.470 ns/day, 0.763 hours/ns, 364.238 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2624 | 1.2624 | 1.2624 | 0.0 | 45.98 Neigh | 0.053516 | 0.053516 | 0.053516 | 0.0 | 1.95 Comm | 0.046575 | 0.046575 | 0.046575 | 0.0 | 1.70 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 1.3693 | 1.3693 | 1.3693 | 0.0 | 49.88 Other | | 0.01364 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 543 ave 543 max 543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10254 ave 10254 max 10254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10254 Ave neighs/atom = 2.5635 Neighbor list builds = 19 Dangerous builds = 14 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 607.559716000227, Press = 82.2385358261173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.422 | 8.422 | 8.422 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -5015.3353 -5015.3353 -5015.3375 -5015.3375 0.0041884516 0.0041884516 26538720 26538720 -0.000598026 -0.000598026 52000 -4977.5424 -4977.5424 -4977.7408 -4977.7408 0.38374596 0.38374596 28124731 28124731 -0.15899023 -0.15899023 Loop time of 2.95241 on 1 procs for 1000 steps with 4000 atoms Performance: 29.264 ns/day, 0.820 hours/ns, 338.706 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4825 | 1.4825 | 1.4825 | 0.0 | 50.21 Neigh | 0.15522 | 0.15522 | 0.15522 | 0.0 | 5.26 Comm | 0.0066545 | 0.0066545 | 0.0066545 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 1.2939 | 1.2939 | 1.2939 | 0.0 | 43.82 Other | | 0.01416 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10150 ave 10150 max 10150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10150 Ave neighs/atom = 2.5375 Neighbor list builds = 18 Dangerous builds = 12 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 605.719896303699, Press = 80.7098551353867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -4977.5424 -4977.5424 -4977.7408 -4977.7408 0.38374596 0.38374596 28124731 28124731 -0.15899023 -0.15899023 53000 -4960.3065 -4960.3065 -4968.4879 -4968.4879 15.827565 15.827565 28965364 28965364 0.88937631 0.88937631 Loop time of 2.82802 on 1 procs for 1000 steps with 4000 atoms Performance: 30.551 ns/day, 0.786 hours/ns, 353.604 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2619 | 1.2619 | 1.2619 | 0.0 | 44.62 Neigh | 0.11564 | 0.11564 | 0.11564 | 0.0 | 4.09 Comm | 0.026583 | 0.026583 | 0.026583 | 0.0 | 0.94 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 1.3697 | 1.3697 | 1.3697 | 0.0 | 48.43 Other | | 0.05421 | | | 1.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 533 ave 533 max 533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10132 ave 10132 max 10132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10132 Ave neighs/atom = 2.533 Neighbor list builds = 18 Dangerous builds = 9 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 598.196986920438, Press = 79.115309005183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.624 | 8.624 | 8.624 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -4960.3065 -4960.3065 -4968.4879 -4968.4879 15.827565 15.827565 28965364 28965364 0.88937631 0.88937631 54000 -4968.1091 -4968.1091 -4968.12 -4968.12 0.021149859 0.021149859 30430671 30430671 -0.0017020486 -0.0017020486 Loop time of 3.21854 on 1 procs for 1000 steps with 4000 atoms Performance: 26.844 ns/day, 0.894 hours/ns, 310.699 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4912 | 1.4912 | 1.4912 | 0.0 | 46.33 Neigh | 0.18165 | 0.18165 | 0.18165 | 0.0 | 5.64 Comm | 0.0071774 | 0.0071774 | 0.0071774 | 0.0 | 0.22 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 1.5258 | 1.5258 | 1.5258 | 0.0 | 47.41 Other | | 0.01271 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 525 ave 525 max 525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10128 ave 10128 max 10128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10128 Ave neighs/atom = 2.532 Neighbor list builds = 34 Dangerous builds = 20 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 591.844566863161, Press = 77.6044774219302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.835 | 8.835 | 8.835 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -4968.1091 -4968.1091 -4968.12 -4968.12 0.021149859 0.021149859 30430671 30430671 -0.0017020486 -0.0017020486 55000 -4945.5793 -4945.5793 -4945.6276 -4945.6276 0.093464818 0.093464818 31737201 31737201 0.010893794 0.010893794 Loop time of 2.83702 on 1 procs for 1000 steps with 4000 atoms Performance: 30.455 ns/day, 0.788 hours/ns, 352.483 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4194 | 1.4194 | 1.4194 | 0.0 | 50.03 Neigh | 0.072124 | 0.072124 | 0.072124 | 0.0 | 2.54 Comm | 0.0465 | 0.0465 | 0.0465 | 0.0 | 1.64 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 1.2848 | 1.2848 | 1.2848 | 0.0 | 45.29 Other | | 0.01416 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 518 ave 518 max 518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10064 ave 10064 max 10064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10064 Ave neighs/atom = 2.516 Neighbor list builds = 16 Dangerous builds = 12 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 585.00872822776, Press = 76.125728942153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.944 | 8.944 | 8.944 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -4945.5793 -4945.5793 -4945.6276 -4945.6276 0.093464818 0.093464818 31737201 31737201 0.010893794 0.010893794 56000 -4925.0882 -4925.0882 -4941.5214 -4941.5214 31.791121 31.791121 33099033 33099033 0.39018035 0.39018035 Loop time of 3.00359 on 1 procs for 1000 steps with 4000 atoms Performance: 28.766 ns/day, 0.834 hours/ns, 332.935 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5278 | 1.5278 | 1.5278 | 0.0 | 50.87 Neigh | 0.10025 | 0.10025 | 0.10025 | 0.0 | 3.34 Comm | 0.026464 | 0.026464 | 0.026464 | 0.0 | 0.88 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 1.3149 | 1.3149 | 1.3149 | 0.0 | 43.78 Other | | 0.03409 | | | 1.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 507 ave 507 max 507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10056 ave 10056 max 10056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10056 Ave neighs/atom = 2.514 Neighbor list builds = 21 Dangerous builds = 13 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 577.957582407355, Press = 74.7081347833995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.055 | 9.055 | 9.055 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -4925.0882 -4925.0882 -4941.5214 -4941.5214 31.791121 31.791121 33099033 33099033 0.39018035 0.39018035 57000 -4894.5067 -4894.5067 -4894.6877 -4894.6877 0.35016404 0.35016404 36609105 36609105 -0.22946344 -0.22946344 Loop time of 3.2864 on 1 procs for 1000 steps with 4000 atoms Performance: 26.290 ns/day, 0.913 hours/ns, 304.284 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6452 | 1.6452 | 1.6452 | 0.0 | 50.06 Neigh | 0.18062 | 0.18062 | 0.18062 | 0.0 | 5.50 Comm | 0.0078647 | 0.0078647 | 0.0078647 | 0.0 | 0.24 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 1.4299 | 1.4299 | 1.4299 | 0.0 | 43.51 Other | | 0.02277 | | | 0.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 485 ave 485 max 485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9920 ave 9920 max 9920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9920 Ave neighs/atom = 2.48 Neighbor list builds = 40 Dangerous builds = 28 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 580.843540434698, Press = 73.4952269366111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.522 | 9.522 | 9.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -4894.5067 -4894.5067 -4894.6877 -4894.6877 0.35016404 0.35016404 36609105 36609105 -0.22946344 -0.22946344 58000 -4675.3187 -4675.3187 -4848.3276 -4848.3276 334.69744 334.69744 38591565 38591565 -0.85803584 -0.85803584 Loop time of 2.96495 on 1 procs for 1000 steps with 4000 atoms Performance: 29.140 ns/day, 0.824 hours/ns, 337.274 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3553 | 1.3553 | 1.3553 | 0.0 | 45.71 Neigh | 0.048159 | 0.048159 | 0.048159 | 0.0 | 1.62 Comm | 0.0059602 | 0.0059602 | 0.0059602 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.5209 | 1.5209 | 1.5209 | 0.0 | 51.30 Other | | 0.0346 | | | 1.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 475 ave 475 max 475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9794 ave 9794 max 9794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9794 Ave neighs/atom = 2.4485 Neighbor list builds = 12 Dangerous builds = 8 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 577.00996985886, Press = 72.2691877487199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.645 | 9.645 | 9.645 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -4675.3187 -4675.3187 -4848.3276 -4848.3276 334.69744 334.69744 38591565 38591565 -0.85803584 -0.85803584 59000 -4844.244 -4844.244 -4844.3499 -4844.3499 0.20503197 0.20503197 39717589 39717589 0.0059688033 0.0059688033 Loop time of 2.58603 on 1 procs for 1000 steps with 4000 atoms Performance: 33.410 ns/day, 0.718 hours/ns, 386.694 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2167 | 1.2167 | 1.2167 | 0.0 | 47.05 Neigh | 0.014389 | 0.014389 | 0.014389 | 0.0 | 0.56 Comm | 0.0052974 | 0.0052974 | 0.0052974 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 1.2967 | 1.2967 | 1.2967 | 0.0 | 50.14 Other | | 0.05291 | | | 2.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 468 ave 468 max 468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9752 ave 9752 max 9752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9752 Ave neighs/atom = 2.438 Neighbor list builds = 6 Dangerous builds = 3 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 569.614240133228, Press = 70.9699578123163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.77 | 9.77 | 9.77 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -4844.244 -4844.244 -4844.3499 -4844.3499 0.20503197 0.20503197 39717589 39717589 0.0059688033 0.0059688033 60000 -4780.5793 -4780.5793 -4828.1913 -4828.1913 92.108651 92.108651 42618485 42618485 1.0137609 1.0137609 Loop time of 3.01122 on 1 procs for 1000 steps with 4000 atoms Performance: 28.693 ns/day, 0.836 hours/ns, 332.092 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4789 | 1.4789 | 1.4789 | 0.0 | 49.11 Neigh | 0.1303 | 0.1303 | 0.1303 | 0.0 | 4.33 Comm | 0.026904 | 0.026904 | 0.026904 | 0.0 | 0.89 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 1.362 | 1.362 | 1.362 | 0.0 | 45.23 Other | | 0.01308 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 459 ave 459 max 459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9716 ave 9716 max 9716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9716 Ave neighs/atom = 2.429 Neighbor list builds = 31 Dangerous builds = 20 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 566.416952883859, Press = 69.7945834112696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.16 | 10.16 | 10.16 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -4780.5793 -4780.5793 -4828.1913 -4828.1913 92.108651 92.108651 42618485 42618485 1.0137609 1.0137609 61000 -4817.7516 -4817.7516 -4818.0729 -4818.0729 0.62146672 0.62146672 44436054 44436054 -0.042697713 -0.042697713 Loop time of 2.82997 on 1 procs for 1000 steps with 4000 atoms Performance: 30.530 ns/day, 0.786 hours/ns, 353.361 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2434 | 1.2434 | 1.2434 | 0.0 | 43.94 Neigh | 0.08869 | 0.08869 | 0.08869 | 0.0 | 3.13 Comm | 0.0064301 | 0.0064301 | 0.0064301 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 1.4595 | 1.4595 | 1.4595 | 0.0 | 51.57 Other | | 0.03192 | | | 1.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 453 ave 453 max 453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9698 ave 9698 max 9698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9698 Ave neighs/atom = 2.4245 Neighbor list builds = 22 Dangerous builds = 14 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 44436053.9467821 A^3 has become larger than 43614207.5679625 A^3. Aborting calculation. Total wall time: 0:03:14