# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.6150126680731782*${_u_distance} variable latticeconst_converted equal 3.6150126680731782*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61501266807318 Lattice spacing in x,y,z = 3.6150127 3.6150127 3.6150127 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.150127 36.150127 36.150127) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.002 seconds variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 kim_interactions Cu #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_000 pair_coeff * * Cu #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47242.1300244323 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47242.1300244323/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47242.1300244323/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47242.1300244323/(1*1*${_u_distance}) variable V0_metal equal 47242.1300244323/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47242.1300244323*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47242.1300244323 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13987.791 -13987.791 -14160 -14160 333.15 333.15 47242.13 47242.13 3893.5646 3893.5646 1000 -13811.996 -13811.996 -13989.679 -13989.679 343.73914 343.73914 47940.309 47940.309 284.28292 284.28292 Loop time of 163.132 on 1 procs for 1000 steps with 4000 atoms Performance: 0.530 ns/day, 45.314 hours/ns, 6.130 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.86 | 162.86 | 162.86 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037422 | 0.037422 | 0.037422 | 0.0 | 0.02 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.22113 | 0.22113 | 0.22113 | 0.0 | 0.14 Other | | 0.01801 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000.0 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13811.996 -13811.996 -13989.679 -13989.679 343.73914 343.73914 47940.309 47940.309 284.28292 284.28292 2000 -13820.728 -13820.728 -13997.151 -13997.151 341.30121 341.30121 47965.997 47965.997 -1223.4667 -1223.4667 Loop time of 206.319 on 1 procs for 1000 steps with 4000 atoms Performance: 0.419 ns/day, 57.311 hours/ns, 4.847 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.94 | 205.94 | 205.94 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058959 | 0.058959 | 0.058959 | 0.0 | 0.03 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.30324 | 0.30324 | 0.30324 | 0.0 | 0.15 Other | | 0.01792 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530548.0 ave 530548 max 530548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530548 Ave neighs/atom = 132.63700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13820.728 -13820.728 -13997.151 -13997.151 341.30121 341.30121 47965.997 47965.997 -1223.4667 -1223.4667 3000 -13817.052 -13817.052 -13988.646 -13988.646 331.95873 331.95873 47953.979 47953.979 -259.59245 -259.59245 Loop time of 235.767 on 1 procs for 1000 steps with 4000 atoms Performance: 0.366 ns/day, 65.491 hours/ns, 4.241 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.26 | 235.26 | 235.26 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038026 | 0.038026 | 0.038026 | 0.0 | 0.02 Output | 4.19e-05 | 4.19e-05 | 4.19e-05 | 0.0 | 0.00 Modify | 0.44801 | 0.44801 | 0.44801 | 0.0 | 0.19 Other | | 0.01833 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531490.0 ave 531490 max 531490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531490 Ave neighs/atom = 132.87250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13817.052 -13817.052 -13988.646 -13988.646 331.95873 331.95873 47953.979 47953.979 -259.59245 -259.59245 4000 -13820.35 -13820.35 -13989.634 -13989.634 327.49133 327.49133 47914.138 47914.138 725.86887 725.86887 Loop time of 232.595 on 1 procs for 1000 steps with 4000 atoms Performance: 0.371 ns/day, 64.610 hours/ns, 4.299 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.07 | 232.07 | 232.07 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12841 | 0.12841 | 0.12841 | 0.0 | 0.06 Output | 5.26e-05 | 5.26e-05 | 5.26e-05 | 0.0 | 0.00 Modify | 0.33709 | 0.33709 | 0.33709 | 0.0 | 0.14 Other | | 0.0586 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530404.0 ave 530404 max 530404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530404 Ave neighs/atom = 132.60100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13820.35 -13820.35 -13989.634 -13989.634 327.49133 327.49133 47914.138 47914.138 725.86887 725.86887 5000 -13816.943 -13816.943 -13991.639 -13991.639 337.96045 337.96045 47900.714 47900.714 1096.1476 1096.1476 Loop time of 225.624 on 1 procs for 1000 steps with 4000 atoms Performance: 0.383 ns/day, 62.673 hours/ns, 4.432 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 225.17 | 225.17 | 225.17 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057682 | 0.057682 | 0.057682 | 0.0 | 0.03 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.33455 | 0.33455 | 0.33455 | 0.0 | 0.15 Other | | 0.05776 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531178.0 ave 531178 max 531178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531178 Ave neighs/atom = 132.79450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 336.133160847048, Press = -33.4344239963888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13816.943 -13816.943 -13991.639 -13991.639 337.96045 337.96045 47900.714 47900.714 1096.1476 1096.1476 6000 -13819.242 -13819.242 -13989.437 -13989.437 329.25297 329.25297 47918.861 47918.861 666.10217 666.10217 Loop time of 230.47 on 1 procs for 1000 steps with 4000 atoms Performance: 0.375 ns/day, 64.019 hours/ns, 4.339 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230.06 | 230.06 | 230.06 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058385 | 0.058385 | 0.058385 | 0.0 | 0.03 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.30023 | 0.30023 | 0.30023 | 0.0 | 0.13 Other | | 0.05082 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844.00 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531138.0 ave 531138 max 531138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531138 Ave neighs/atom = 132.78450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.423132819709, Press = 44.378910718662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13819.242 -13819.242 -13989.437 -13989.437 329.25297 329.25297 47918.861 47918.861 666.10217 666.10217 7000 -13819.611 -13819.611 -13990.985 -13990.985 331.53593 331.53593 47991.435 47991.435 -1553.68 -1553.68 Loop time of 229.886 on 1 procs for 1000 steps with 4000 atoms Performance: 0.376 ns/day, 63.857 hours/ns, 4.350 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 229.55 | 229.55 | 229.55 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09861 | 0.09861 | 0.09861 | 0.0 | 0.04 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.21903 | 0.21903 | 0.21903 | 0.0 | 0.10 Other | | 0.01945 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530702.0 ave 530702 max 530702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530702 Ave neighs/atom = 132.67550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.206618387249, Press = 13.6180991193377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13819.611 -13819.611 -13990.985 -13990.985 331.53593 331.53593 47991.435 47991.435 -1553.68 -1553.68 8000 -13815.337 -13815.337 -13990.645 -13990.645 339.14425 339.14425 48023.55 48023.55 -2349.4889 -2349.4889 Loop time of 204.795 on 1 procs for 1000 steps with 4000 atoms Performance: 0.422 ns/day, 56.887 hours/ns, 4.883 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.46 | 204.46 | 204.46 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057738 | 0.057738 | 0.057738 | 0.0 | 0.03 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.25742 | 0.25742 | 0.25742 | 0.0 | 0.13 Other | | 0.01825 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530652.0 ave 530652 max 530652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530652 Ave neighs/atom = 132.66300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.182409974874, Press = -11.5331489836919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13815.337 -13815.337 -13990.645 -13990.645 339.14425 339.14425 48023.55 48023.55 -2349.4889 -2349.4889 9000 -13820.919 -13820.919 -13993.53 -13993.53 333.9284 333.9284 47941.973 47941.973 -289.92496 -289.92496 Loop time of 198.939 on 1 procs for 1000 steps with 4000 atoms Performance: 0.434 ns/day, 55.261 hours/ns, 5.027 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.43 | 198.43 | 198.43 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13768 | 0.13768 | 0.13768 | 0.0 | 0.07 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.33557 | 0.33557 | 0.33557 | 0.0 | 0.17 Other | | 0.03803 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530324.0 ave 530324 max 530324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530324 Ave neighs/atom = 132.58100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.262551748575, Press = -11.714119224191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13820.919 -13820.919 -13993.53 -13993.53 333.9284 333.9284 47941.973 47941.973 -289.92496 -289.92496 10000 -13816.002 -13816.002 -13991.235 -13991.235 339.00007 339.00007 47919.393 47919.393 614.86108 614.86108 Loop time of 205.054 on 1 procs for 1000 steps with 4000 atoms Performance: 0.421 ns/day, 56.959 hours/ns, 4.877 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.69 | 204.69 | 204.69 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038032 | 0.038032 | 0.038032 | 0.0 | 0.02 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.26387 | 0.26387 | 0.26387 | 0.0 | 0.13 Other | | 0.05814 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845.00 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531300.0 ave 531300 max 531300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531300 Ave neighs/atom = 132.82500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.637973244363, Press = -3.36505510962586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13816.002 -13816.002 -13991.235 -13991.235 339.00007 339.00007 47919.393 47919.393 614.86108 614.86108 11000 -13818.459 -13818.459 -13990.173 -13990.173 332.19303 332.19303 47904.89 47904.89 1022.8105 1022.8105 Loop time of 205.625 on 1 procs for 1000 steps with 4000 atoms Performance: 0.420 ns/day, 57.118 hours/ns, 4.863 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.24 | 205.24 | 205.24 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037527 | 0.037527 | 0.037527 | 0.0 | 0.02 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.30831 | 0.30831 | 0.30831 | 0.0 | 0.15 Other | | 0.03789 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530934.0 ave 530934 max 530934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530934 Ave neighs/atom = 132.73350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.646325044893, Press = 2.37163758360355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13818.459 -13818.459 -13990.173 -13990.173 332.19303 332.19303 47904.89 47904.89 1022.8105 1022.8105 12000 -13815.965 -13815.965 -13992.617 -13992.617 341.74568 341.74568 47938.861 47938.861 -40.815975 -40.815975 Loop time of 206.553 on 1 procs for 1000 steps with 4000 atoms Performance: 0.418 ns/day, 57.376 hours/ns, 4.841 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.16 | 206.16 | 206.16 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038847 | 0.038847 | 0.038847 | 0.0 | 0.02 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.31802 | 0.31802 | 0.31802 | 0.0 | 0.15 Other | | 0.03791 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530890.0 ave 530890 max 530890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530890 Ave neighs/atom = 132.72250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.590533019734, Press = 3.36877036938222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13815.965 -13815.965 -13992.617 -13992.617 341.74568 341.74568 47938.861 47938.861 -40.815975 -40.815975 13000 -13821.818 -13821.818 -13991.144 -13991.144 327.57261 327.57261 47964.467 47964.467 -869.45814 -869.45814 Loop time of 195.732 on 1 procs for 1000 steps with 4000 atoms Performance: 0.441 ns/day, 54.370 hours/ns, 5.109 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.24 | 195.24 | 195.24 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048344 | 0.048344 | 0.048344 | 0.0 | 0.02 Output | 4.83e-05 | 4.83e-05 | 4.83e-05 | 0.0 | 0.00 Modify | 0.42079 | 0.42079 | 0.42079 | 0.0 | 0.21 Other | | 0.01951 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845.00 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530964.0 ave 530964 max 530964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530964 Ave neighs/atom = 132.74100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.384730478637, Press = 3.61139616288009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13821.818 -13821.818 -13991.144 -13991.144 327.57261 327.57261 47964.467 47964.467 -869.45814 -869.45814 14000 -13815.457 -13815.457 -13988.679 -13988.679 335.10911 335.10911 48028.101 48028.101 -2352.7752 -2352.7752 Loop time of 189.883 on 1 procs for 1000 steps with 4000 atoms Performance: 0.455 ns/day, 52.745 hours/ns, 5.266 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.48 | 189.48 | 189.48 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14337 | 0.14337 | 0.14337 | 0.0 | 0.08 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.21924 | 0.21924 | 0.21924 | 0.0 | 0.12 Other | | 0.03794 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530674.0 ave 530674 max 530674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530674 Ave neighs/atom = 132.66850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.436953433502, Press = -3.45163217849518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13815.457 -13815.457 -13988.679 -13988.679 335.10911 335.10911 48028.101 48028.101 -2352.7752 -2352.7752 15000 -13818.608 -13818.608 -13988.856 -13988.856 329.35674 329.35674 47939.853 47939.853 148.49265 148.49265 Loop time of 190.354 on 1 procs for 1000 steps with 4000 atoms Performance: 0.454 ns/day, 52.876 hours/ns, 5.253 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.94 | 189.94 | 189.94 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057683 | 0.057683 | 0.057683 | 0.0 | 0.03 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.33895 | 0.33895 | 0.33895 | 0.0 | 0.18 Other | | 0.01792 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530116.0 ave 530116 max 530116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530116 Ave neighs/atom = 132.52900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.366430733732, Press = -5.65010374090728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13818.608 -13818.608 -13988.856 -13988.856 329.35674 329.35674 47939.853 47939.853 148.49265 148.49265 16000 -13816.573 -13816.573 -13990.047 -13990.047 335.59675 335.59675 47908.015 47908.015 940.94418 940.94418 Loop time of 194.717 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.088 hours/ns, 5.136 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.34 | 194.34 | 194.34 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077515 | 0.077515 | 0.077515 | 0.0 | 0.04 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.27661 | 0.27661 | 0.27661 | 0.0 | 0.14 Other | | 0.01803 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530850.0 ave 530850 max 530850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530850 Ave neighs/atom = 132.71250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.443251511958, Press = -1.05670951485279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13816.573 -13816.573 -13990.047 -13990.047 335.59675 335.59675 47908.015 47908.015 940.94418 940.94418 17000 -13819.696 -13819.696 -13990.564 -13990.564 330.55563 330.55563 47916.099 47916.099 583.28273 583.28273 Loop time of 198.636 on 1 procs for 1000 steps with 4000 atoms Performance: 0.435 ns/day, 55.177 hours/ns, 5.034 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.19 | 198.19 | 198.19 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078798 | 0.078798 | 0.078798 | 0.0 | 0.04 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.3454 | 0.3454 | 0.3454 | 0.0 | 0.17 Other | | 0.02345 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847.00 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530978.0 ave 530978 max 530978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530978 Ave neighs/atom = 132.74450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.554703017149, Press = 1.0686459296652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13819.696 -13819.696 -13990.564 -13990.564 330.55563 330.55563 47916.099 47916.099 583.28273 583.28273 18000 -13817.542 -13817.542 -13988.143 -13988.143 330.0391 330.0391 47940.167 47940.167 107.4604 107.4604 Loop time of 185.177 on 1 procs for 1000 steps with 4000 atoms Performance: 0.467 ns/day, 51.438 hours/ns, 5.400 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 184.77 | 184.77 | 184.77 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078115 | 0.078115 | 0.078115 | 0.0 | 0.04 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.30932 | 0.30932 | 0.30932 | 0.0 | 0.17 Other | | 0.01788 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530910.0 ave 530910 max 530910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530910 Ave neighs/atom = 132.72750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.689616642027, Press = 0.0542723319347573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13817.542 -13817.542 -13988.143 -13988.143 330.0391 330.0391 47940.167 47940.167 107.4604 107.4604 19000 -13815.19 -13815.19 -13989.349 -13989.349 336.92185 336.92185 47945.55 47945.55 23.573547 23.573547 Loop time of 178.889 on 1 procs for 1000 steps with 4000 atoms Performance: 0.483 ns/day, 49.691 hours/ns, 5.590 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 178.64 | 178.64 | 178.64 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057422 | 0.057422 | 0.057422 | 0.0 | 0.03 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.17857 | 0.17857 | 0.17857 | 0.0 | 0.10 Other | | 0.01793 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530762.0 ave 530762 max 530762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530762 Ave neighs/atom = 132.69050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.701947758135, Press = -0.517879321070888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13815.19 -13815.19 -13989.349 -13989.349 336.92185 336.92185 47945.55 47945.55 23.573547 23.573547 20000 -13821.043 -13821.043 -13990.842 -13990.842 328.48872 328.48872 47926.895 47926.895 248.9623 248.9623 Loop time of 168.406 on 1 procs for 1000 steps with 4000 atoms Performance: 0.513 ns/day, 46.779 hours/ns, 5.938 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.07 | 168.07 | 168.07 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057471 | 0.057471 | 0.057471 | 0.0 | 0.03 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.25813 | 0.25813 | 0.25813 | 0.0 | 0.15 Other | | 0.01786 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530758.0 ave 530758 max 530758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530758 Ave neighs/atom = 132.68950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.519808290121, Press = 0.510220110082873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13821.043 -13821.043 -13990.842 -13990.842 328.48872 328.48872 47926.895 47926.895 248.9623 248.9623 21000 -13820.472 -13820.472 -13990.009 -13990.009 327.98137 327.98137 47949.982 47949.982 -233.21766 -233.21766 Loop time of 170.641 on 1 procs for 1000 steps with 4000 atoms Performance: 0.506 ns/day, 47.400 hours/ns, 5.860 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.15 | 170.15 | 170.15 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077396 | 0.077396 | 0.077396 | 0.0 | 0.05 Output | 6.64e-05 | 6.64e-05 | 6.64e-05 | 0.0 | 0.00 Modify | 0.37719 | 0.37719 | 0.37719 | 0.0 | 0.22 Other | | 0.03791 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530828.0 ave 530828 max 530828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530828 Ave neighs/atom = 132.70700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.457348938535, Press = 1.29283868242454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13820.472 -13820.472 -13990.009 -13990.009 327.98137 327.98137 47949.982 47949.982 -233.21766 -233.21766 22000 -13816.912 -13816.912 -13989.128 -13989.128 333.16299 333.16299 48003.842 48003.842 -1684.9512 -1684.9512 Loop time of 171.477 on 1 procs for 1000 steps with 4000 atoms Performance: 0.504 ns/day, 47.632 hours/ns, 5.832 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 171.18 | 171.18 | 171.18 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037661 | 0.037661 | 0.037661 | 0.0 | 0.02 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.23925 | 0.23925 | 0.23925 | 0.0 | 0.14 Other | | 0.01807 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530586.0 ave 530586 max 530586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530586 Ave neighs/atom = 132.64650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.399335395877, Press = -1.29759378773544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13816.912 -13816.912 -13989.128 -13989.128 333.16299 333.16299 48003.842 48003.842 -1684.9512 -1684.9512 23000 -13825.201 -13825.201 -13991.577 -13991.577 321.86462 321.86462 47931.732 47931.732 13.626638 13.626638 Loop time of 179.874 on 1 procs for 1000 steps with 4000 atoms Performance: 0.480 ns/day, 49.965 hours/ns, 5.559 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 179.45 | 179.45 | 179.45 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10871 | 0.10871 | 0.10871 | 0.0 | 0.06 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.30068 | 0.30068 | 0.30068 | 0.0 | 0.17 Other | | 0.01794 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530628.0 ave 530628 max 530628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530628 Ave neighs/atom = 132.65700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.307126634428, Press = -3.50682422054519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13825.201 -13825.201 -13991.577 -13991.577 321.86462 321.86462 47931.732 47931.732 13.626638 13.626638 24000 -13818.178 -13818.178 -13992.388 -13992.388 337.02061 337.02061 47904.246 47904.246 913.8784 913.8784 Loop time of 177.594 on 1 procs for 1000 steps with 4000 atoms Performance: 0.487 ns/day, 49.332 hours/ns, 5.631 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 177.28 | 177.28 | 177.28 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057452 | 0.057452 | 0.057452 | 0.0 | 0.03 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.23866 | 0.23866 | 0.23866 | 0.0 | 0.13 Other | | 0.0178 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531002.0 ave 531002 max 531002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531002 Ave neighs/atom = 132.75050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.273361764732, Press = -0.766209169736257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13818.178 -13818.178 -13992.388 -13992.388 337.02061 337.02061 47904.246 47904.246 913.8784 913.8784 25000 -13816.49 -13816.49 -13989.68 -13989.68 335.04688 335.04688 47897.625 47897.625 1277.3268 1277.3268 Loop time of 170.158 on 1 procs for 1000 steps with 4000 atoms Performance: 0.508 ns/day, 47.266 hours/ns, 5.877 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.85 | 169.85 | 169.85 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057455 | 0.057455 | 0.057455 | 0.0 | 0.03 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.2138 | 0.2138 | 0.2138 | 0.0 | 0.13 Other | | 0.03794 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845.00 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531178.0 ave 531178 max 531178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531178 Ave neighs/atom = 132.79450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.3197771178, Press = 1.36142795493705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13816.49 -13816.49 -13989.68 -13989.68 335.04688 335.04688 47897.625 47897.625 1277.3268 1277.3268 26000 -13818.647 -13818.647 -13989.589 -13989.589 330.69867 330.69867 47943.616 47943.616 -5.246982 -5.246982 Loop time of 173.002 on 1 procs for 1000 steps with 4000 atoms Performance: 0.499 ns/day, 48.056 hours/ns, 5.780 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.71 | 172.71 | 172.71 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03743 | 0.03743 | 0.03743 | 0.0 | 0.02 Output | 4.9e-05 | 4.9e-05 | 4.9e-05 | 0.0 | 0.00 Modify | 0.23847 | 0.23847 | 0.23847 | 0.0 | 0.14 Other | | 0.01784 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847.00 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530984.0 ave 530984 max 530984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530984 Ave neighs/atom = 132.74600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.422053437516, Press = 2.47638465914682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13818.647 -13818.647 -13989.589 -13989.589 330.69867 330.69867 47943.616 47943.616 -5.246982 -5.246982 27000 -13812.912 -13812.912 -13987.979 -13987.979 338.67941 338.67941 48024.427 48024.427 -2116.0144 -2116.0144 Loop time of 172.639 on 1 procs for 1000 steps with 4000 atoms Performance: 0.500 ns/day, 47.955 hours/ns, 5.792 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.32 | 172.32 | 172.32 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077798 | 0.077798 | 0.077798 | 0.0 | 0.05 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.22556 | 0.22556 | 0.22556 | 0.0 | 0.13 Other | | 0.01789 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530952.0 ave 530952 max 530952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530952 Ave neighs/atom = 132.73800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.452860830464, Press = 0.551243480000568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13812.912 -13812.912 -13987.979 -13987.979 338.67941 338.67941 48024.427 48024.427 -2116.0144 -2116.0144 28000 -13820.625 -13820.625 -13990.536 -13990.536 328.70315 328.70315 47987.995 47987.995 -1395.2671 -1395.2671 Loop time of 159.514 on 1 procs for 1000 steps with 4000 atoms Performance: 0.542 ns/day, 44.309 hours/ns, 6.269 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 159.25 | 159.25 | 159.25 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038784 | 0.038784 | 0.038784 | 0.0 | 0.02 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.20908 | 0.20908 | 0.20908 | 0.0 | 0.13 Other | | 0.01783 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530056.0 ave 530056 max 530056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530056 Ave neighs/atom = 132.51400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.547544676214, Press = -2.54473820544532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13820.625 -13820.625 -13990.536 -13990.536 328.70315 328.70315 47987.995 47987.995 -1395.2671 -1395.2671 29000 -13816.953 -13816.953 -13990.971 -13990.971 336.65107 336.65107 47925.988 47925.988 386.79179 386.79179 Loop time of 157.82 on 1 procs for 1000 steps with 4000 atoms Performance: 0.547 ns/day, 43.839 hours/ns, 6.336 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.43 | 157.43 | 157.43 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10767 | 0.10767 | 0.10767 | 0.0 | 0.07 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.26186 | 0.26186 | 0.26186 | 0.0 | 0.17 Other | | 0.0185 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530552.0 ave 530552 max 530552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530552 Ave neighs/atom = 132.63800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.516272552097, Press = -1.17720385911305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13816.953 -13816.953 -13990.971 -13990.971 336.65107 336.65107 47925.988 47925.988 386.79179 386.79179 30000 -13818.151 -13818.151 -13991.728 -13991.728 335.79583 335.79583 47915.688 47915.688 605.62416 605.62416 Loop time of 161.104 on 1 procs for 1000 steps with 4000 atoms Performance: 0.536 ns/day, 44.751 hours/ns, 6.207 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.73 | 160.73 | 160.73 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057602 | 0.057602 | 0.057602 | 0.0 | 0.04 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.27956 | 0.27956 | 0.27956 | 0.0 | 0.17 Other | | 0.0388 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530756.0 ave 530756 max 530756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530756 Ave neighs/atom = 132.68900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.419047515148, Press = 0.300163419954798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13818.151 -13818.151 -13991.728 -13991.728 335.79583 335.79583 47915.688 47915.688 605.62416 605.62416 31000 -13822.716 -13822.716 -13992.397 -13992.397 328.26034 328.26034 47929.86 47929.86 70.604758 70.604758 Loop time of 157.227 on 1 procs for 1000 steps with 4000 atoms Performance: 0.550 ns/day, 43.674 hours/ns, 6.360 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.92 | 156.92 | 156.92 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059552 | 0.059552 | 0.059552 | 0.0 | 0.04 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.23238 | 0.23238 | 0.23238 | 0.0 | 0.15 Other | | 0.01937 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531224.0 ave 531224 max 531224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531224 Ave neighs/atom = 132.80600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.363120175726, Press = 0.737031257758865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13822.716 -13822.716 -13992.397 -13992.397 328.26034 328.26034 47929.86 47929.86 70.604758 70.604758 32000 -13816.396 -13816.396 -13989.093 -13989.093 334.09423 334.09423 47991.902 47991.902 -1388.412 -1388.412 Loop time of 155.973 on 1 procs for 1000 steps with 4000 atoms Performance: 0.554 ns/day, 43.326 hours/ns, 6.411 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.63 | 155.63 | 155.63 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057737 | 0.057737 | 0.057737 | 0.0 | 0.04 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.25169 | 0.25169 | 0.25169 | 0.0 | 0.16 Other | | 0.03786 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531158.0 ave 531158 max 531158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531158 Ave neighs/atom = 132.78950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.317111695403, Press = 0.995786491900196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13816.396 -13816.396 -13989.093 -13989.093 334.09423 334.09423 47991.902 47991.902 -1388.412 -1388.412 33000 -13819.075 -13819.075 -13990.486 -13990.486 331.60659 331.60659 48028.78 48028.78 -2593.8751 -2593.8751 Loop time of 156.157 on 1 procs for 1000 steps with 4000 atoms Performance: 0.553 ns/day, 43.377 hours/ns, 6.404 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.9 | 155.9 | 155.9 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057682 | 0.057682 | 0.057682 | 0.0 | 0.04 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.18358 | 0.18358 | 0.18358 | 0.0 | 0.12 Other | | 0.01779 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530334.0 ave 530334 max 530334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530334 Ave neighs/atom = 132.58350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.310890926381, Press = -1.6327164821721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13819.075 -13819.075 -13990.486 -13990.486 331.60659 331.60659 48028.78 48028.78 -2593.8751 -2593.8751 34000 -13812.089 -13812.089 -13983.818 -13983.818 332.22184 332.22184 47953.403 47953.403 195.56322 195.56322 Loop time of 156.1 on 1 procs for 1000 steps with 4000 atoms Performance: 0.553 ns/day, 43.361 hours/ns, 6.406 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.81 | 155.81 | 155.81 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037417 | 0.037417 | 0.037417 | 0.0 | 0.02 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.23926 | 0.23926 | 0.23926 | 0.0 | 0.15 Other | | 0.01783 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530362.0 ave 530362 max 530362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530362 Ave neighs/atom = 132.59050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.378437228761, Press = -1.49294189060612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13812.089 -13812.089 -13983.818 -13983.818 332.22184 332.22184 47953.403 47953.403 195.56322 195.56322 35000 -13817.4 -13817.4 -13989.964 -13989.964 333.83752 333.83752 47917.277 47917.277 675.7441 675.7441 Loop time of 162.024 on 1 procs for 1000 steps with 4000 atoms Performance: 0.533 ns/day, 45.007 hours/ns, 6.172 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.71 | 161.71 | 161.71 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077359 | 0.077359 | 0.077359 | 0.0 | 0.05 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.22091 | 0.22091 | 0.22091 | 0.0 | 0.14 Other | | 0.01784 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846.00 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530406.0 ave 530406 max 530406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530406 Ave neighs/atom = 132.60150 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.404843837684, Press = -0.216706846989121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13817.4 -13817.4 -13989.964 -13989.964 333.83752 333.83752 47917.277 47917.277 675.7441 675.7441 36000 -13820.388 -13820.388 -13989.507 -13989.507 327.17366 327.17366 47915.509 47915.509 668.56324 668.56324 Loop time of 163.157 on 1 procs for 1000 steps with 4000 atoms Performance: 0.530 ns/day, 45.321 hours/ns, 6.129 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.82 | 162.82 | 162.82 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038317 | 0.038317 | 0.038317 | 0.0 | 0.02 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.2389 | 0.2389 | 0.2389 | 0.0 | 0.15 Other | | 0.05799 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530860.0 ave 530860 max 530860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530860 Ave neighs/atom = 132.71500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.425380661232, Press = 0.526911849387229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13820.388 -13820.388 -13989.507 -13989.507 327.17366 327.17366 47915.509 47915.509 668.56324 668.56324 37000 -13810.456 -13810.456 -13986.584 -13986.584 340.73181 340.73181 47984.748 47984.748 -882.54251 -882.54251 Loop time of 156.642 on 1 procs for 1000 steps with 4000 atoms Performance: 0.552 ns/day, 43.512 hours/ns, 6.384 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.29 | 156.29 | 156.29 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10824 | 0.10824 | 0.10824 | 0.0 | 0.07 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.22306 | 0.22306 | 0.22306 | 0.0 | 0.14 Other | | 0.01815 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530894.0 ave 530894 max 530894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530894 Ave neighs/atom = 132.72350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.444869781351, Press = 1.70110092084452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13810.456 -13810.456 -13986.584 -13986.584 340.73181 340.73181 47984.748 47984.748 -882.54251 -882.54251 38000 -13821.882 -13821.882 -13991.509 -13991.509 328.15492 328.15492 48021.744 48021.744 -2490.6377 -2490.6377 Loop time of 163.373 on 1 procs for 1000 steps with 4000 atoms Performance: 0.529 ns/day, 45.381 hours/ns, 6.121 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.07 | 163.07 | 163.07 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077832 | 0.077832 | 0.077832 | 0.0 | 0.05 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.2111 | 0.2111 | 0.2111 | 0.0 | 0.13 Other | | 0.01795 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530328.0 ave 530328 max 530328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530328 Ave neighs/atom = 132.58200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.48001497572, Press = 0.0198853877721073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13821.882 -13821.882 -13991.509 -13991.509 328.15492 328.15492 48021.744 48021.744 -2490.6377 -2490.6377 39000 -13813.923 -13813.923 -13986.796 -13986.796 334.43466 334.43466 47983.8 47983.8 -905.67518 -905.67518 Loop time of 156.32 on 1 procs for 1000 steps with 4000 atoms Performance: 0.553 ns/day, 43.422 hours/ns, 6.397 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.02 | 156.02 | 156.02 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037754 | 0.037754 | 0.037754 | 0.0 | 0.02 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.24251 | 0.24251 | 0.24251 | 0.0 | 0.16 Other | | 0.01818 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530564.0 ave 530564 max 530564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530564 Ave neighs/atom = 132.64100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.463457553455, Press = -1.32659048565052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13813.923 -13813.923 -13986.796 -13986.796 334.43466 334.43466 47983.8 47983.8 -905.67518 -905.67518 40000 -13822.634 -13822.634 -13992.497 -13992.497 328.61068 328.61068 47908.197 47908.197 661.31932 661.31932 Loop time of 158.764 on 1 procs for 1000 steps with 4000 atoms Performance: 0.544 ns/day, 44.101 hours/ns, 6.299 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 158.42 | 158.42 | 158.42 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057809 | 0.057809 | 0.057809 | 0.0 | 0.04 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.26562 | 0.26562 | 0.26562 | 0.0 | 0.17 Other | | 0.01814 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847.00 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530440.0 ave 530440 max 530440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530440 Ave neighs/atom = 132.61000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.473829435509, Press = -0.914283728113883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13822.634 -13822.634 -13992.497 -13992.497 328.61068 328.61068 47908.197 47908.197 661.31932 661.31932 41000 -13816.121 -13816.121 -13990.664 -13990.664 337.6658 337.6658 47907.189 47907.189 943.05553 943.05553 Loop time of 160.472 on 1 procs for 1000 steps with 4000 atoms Performance: 0.538 ns/day, 44.576 hours/ns, 6.232 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.18 | 160.18 | 160.18 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038118 | 0.038118 | 0.038118 | 0.0 | 0.02 Output | 2.62e-05 | 2.62e-05 | 2.62e-05 | 0.0 | 0.00 Modify | 0.23297 | 0.23297 | 0.23297 | 0.0 | 0.15 Other | | 0.01822 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531224.0 ave 531224 max 531224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531224 Ave neighs/atom = 132.80600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.464323968694, Press = 0.171023706491419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13816.121 -13816.121 -13990.664 -13990.664 337.6658 337.6658 47907.189 47907.189 943.05553 943.05553 42000 -13818.853 -13818.853 -13988.963 -13988.963 329.09079 329.09079 47924.639 47924.639 428.72651 428.72651 Loop time of 166.845 on 1 procs for 1000 steps with 4000 atoms Performance: 0.518 ns/day, 46.346 hours/ns, 5.994 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.53 | 166.53 | 166.53 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037553 | 0.037553 | 0.037553 | 0.0 | 0.02 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.24011 | 0.24011 | 0.24011 | 0.0 | 0.14 Other | | 0.03799 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530984.0 ave 530984 max 530984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530984 Ave neighs/atom = 132.74600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.511065190275, Press = 0.598705551710508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13818.853 -13818.853 -13988.963 -13988.963 329.09079 329.09079 47924.639 47924.639 428.72651 428.72651 43000 -13817.379 -13817.379 -13990.004 -13990.004 333.95548 333.95548 47985.022 47985.022 -1252.515 -1252.515 Loop time of 161.176 on 1 procs for 1000 steps with 4000 atoms Performance: 0.536 ns/day, 44.771 hours/ns, 6.204 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.88 | 160.88 | 160.88 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059104 | 0.059104 | 0.059104 | 0.0 | 0.04 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.20259 | 0.20259 | 0.20259 | 0.0 | 0.13 Other | | 0.03803 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530830.0 ave 530830 max 530830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530830 Ave neighs/atom = 132.70750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.490976426478, Press = 0.693261748572814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13817.379 -13817.379 -13990.004 -13990.004 333.95548 333.95548 47985.022 47985.022 -1252.515 -1252.515 44000 -13820.858 -13820.858 -13992.894 -13992.894 332.81671 332.81671 48014.664 48014.664 -2435.2808 -2435.2808 Loop time of 154.933 on 1 procs for 1000 steps with 4000 atoms Performance: 0.558 ns/day, 43.037 hours/ns, 6.454 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.62 | 154.62 | 154.62 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077322 | 0.077322 | 0.077322 | 0.0 | 0.05 Output | 6.36e-05 | 6.36e-05 | 6.36e-05 | 0.0 | 0.00 Modify | 0.19847 | 0.19847 | 0.19847 | 0.0 | 0.13 Other | | 0.0379 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530562.0 ave 530562 max 530562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530562 Ave neighs/atom = 132.64050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.510764834566, Press = -1.15731352977005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13820.858 -13820.858 -13992.894 -13992.894 332.81671 332.81671 48014.664 48014.664 -2435.2808 -2435.2808 45000 -13814.345 -13814.345 -13987.879 -13987.879 335.713 335.713 47952.238 47952.238 -126.17548 -126.17548 Loop time of 140.263 on 1 procs for 1000 steps with 4000 atoms Performance: 0.616 ns/day, 38.962 hours/ns, 7.129 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.93 | 139.93 | 139.93 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057514 | 0.057514 | 0.057514 | 0.0 | 0.04 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.2391 | 0.2391 | 0.2391 | 0.0 | 0.17 Other | | 0.03882 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530456.0 ave 530456 max 530456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530456 Ave neighs/atom = 132.61400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.545071709848, Press = -1.43170450851621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13814.345 -13814.345 -13987.879 -13987.879 335.713 335.713 47952.238 47952.238 -126.17548 -126.17548 46000 -13821.444 -13821.444 -13993.094 -13993.094 332.06835 332.06835 47903.926 47903.926 756.73103 756.73103 Loop time of 136.608 on 1 procs for 1000 steps with 4000 atoms Performance: 0.632 ns/day, 37.947 hours/ns, 7.320 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.37 | 136.37 | 136.37 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037706 | 0.037706 | 0.037706 | 0.0 | 0.03 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.1587 | 0.1587 | 0.1587 | 0.0 | 0.12 Other | | 0.03789 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530786.0 ave 530786 max 530786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530786 Ave neighs/atom = 132.69650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.568446746105, Press = -0.233060330057356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13821.444 -13821.444 -13993.094 -13993.094 332.06835 332.06835 47903.926 47903.926 756.73103 756.73103 47000 -13820.344 -13820.344 -13993.24 -13993.24 334.4795 334.4795 47926.048 47926.048 151.91529 151.91529 Loop time of 134.947 on 1 procs for 1000 steps with 4000 atoms Performance: 0.640 ns/day, 37.485 hours/ns, 7.410 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.67 | 134.67 | 134.67 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037437 | 0.037437 | 0.037437 | 0.0 | 0.03 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.21922 | 0.21922 | 0.21922 | 0.0 | 0.16 Other | | 0.02537 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531196.0 ave 531196 max 531196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531196 Ave neighs/atom = 132.79900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.540896598427, Press = 0.13842332656853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13820.344 -13820.344 -13993.24 -13993.24 334.4795 334.4795 47926.048 47926.048 151.91529 151.91529 48000 -13817.406 -13817.406 -13991.418 -13991.418 336.63707 336.63707 47948.353 47948.353 -348.27679 -348.27679 Loop time of 138.028 on 1 procs for 1000 steps with 4000 atoms Performance: 0.626 ns/day, 38.341 hours/ns, 7.245 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.77 | 137.77 | 137.77 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037045 | 0.037045 | 0.037045 | 0.0 | 0.03 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.20355 | 0.20355 | 0.20355 | 0.0 | 0.15 Other | | 0.01773 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531116.0 ave 531116 max 531116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531116 Ave neighs/atom = 132.77900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.483761593954, Press = 0.389663114452966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13817.406 -13817.406 -13991.418 -13991.418 336.63707 336.63707 47948.353 47948.353 -348.27679 -348.27679 49000 -13820.438 -13820.438 -13992.914 -13992.914 333.66624 333.66624 48009.285 48009.285 -2221.2584 -2221.2584 Loop time of 133.515 on 1 procs for 1000 steps with 4000 atoms Performance: 0.647 ns/day, 37.087 hours/ns, 7.490 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.28 | 133.28 | 133.28 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057597 | 0.057597 | 0.057597 | 0.0 | 0.04 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.15935 | 0.15935 | 0.15935 | 0.0 | 0.12 Other | | 0.0179 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530738.0 ave 530738 max 530738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530738 Ave neighs/atom = 132.68450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.482728614352, Press = 0.0303997926925994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13820.438 -13820.438 -13992.914 -13992.914 333.66624 333.66624 48009.285 48009.285 -2221.2584 -2221.2584 50000 -13819.991 -13819.991 -13989.55 -13989.55 328.02266 328.02266 47973.035 47973.035 -915.64999 -915.64999 Loop time of 133.935 on 1 procs for 1000 steps with 4000 atoms Performance: 0.645 ns/day, 37.204 hours/ns, 7.466 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.64 | 133.64 | 133.64 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05771 | 0.05771 | 0.05771 | 0.0 | 0.04 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.21951 | 0.21951 | 0.21951 | 0.0 | 0.16 Other | | 0.01788 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530564.0 ave 530564 max 530564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530564 Ave neighs/atom = 132.64100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.460690517301, Press = -1.39656739018283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13819.991 -13819.991 -13989.55 -13989.55 328.02266 328.02266 47973.035 47973.035 -915.64999 -915.64999 51000 -13823.84 -13823.84 -13990.01 -13990.01 321.46707 321.46707 47896.017 47896.017 1158.4904 1158.4904 Loop time of 135.393 on 1 procs for 1000 steps with 4000 atoms Performance: 0.638 ns/day, 37.609 hours/ns, 7.386 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.16 | 135.16 | 135.16 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037497 | 0.037497 | 0.037497 | 0.0 | 0.03 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.17945 | 0.17945 | 0.17945 | 0.0 | 0.13 Other | | 0.018 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530698.0 ave 530698 max 530698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530698 Ave neighs/atom = 132.67450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.461187274395, Press = -0.84218767588767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13823.84 -13823.84 -13990.01 -13990.01 321.46707 321.46707 47896.017 47896.017 1158.4904 1158.4904 52000 -13818.185 -13818.185 -13990.178 -13990.178 332.73269 332.73269 47912.296 47912.296 791.03186 791.03186 Loop time of 138.976 on 1 procs for 1000 steps with 4000 atoms Performance: 0.622 ns/day, 38.605 hours/ns, 7.195 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.73 | 138.73 | 138.73 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057609 | 0.057609 | 0.057609 | 0.0 | 0.04 Output | 2.69e-05 | 2.69e-05 | 2.69e-05 | 0.0 | 0.00 Modify | 0.16594 | 0.16594 | 0.16594 | 0.0 | 0.12 Other | | 0.01792 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531054.0 ave 531054 max 531054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531054 Ave neighs/atom = 132.76350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.407735454441, Press = 0.132248739004608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13818.185 -13818.185 -13990.178 -13990.178 332.73269 332.73269 47912.296 47912.296 791.03186 791.03186 53000 -13821.775 -13821.775 -13993.716 -13993.716 332.63196 332.63196 47934.234 47934.234 -200.63475 -200.63475 Loop time of 139.718 on 1 procs for 1000 steps with 4000 atoms Performance: 0.618 ns/day, 38.811 hours/ns, 7.157 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.5 | 139.5 | 139.5 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037107 | 0.037107 | 0.037107 | 0.0 | 0.03 Output | 2.62e-05 | 2.62e-05 | 2.62e-05 | 0.0 | 0.00 Modify | 0.16086 | 0.16086 | 0.16086 | 0.0 | 0.12 Other | | 0.0179 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530740.0 ave 530740 max 530740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530740 Ave neighs/atom = 132.68500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.378153456516, Press = 0.591992557708727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13821.775 -13821.775 -13993.716 -13993.716 332.63196 332.63196 47934.234 47934.234 -200.63475 -200.63475 54000 -13814.757 -13814.757 -13987.624 -13987.624 334.42364 334.42364 47953.797 47953.797 -180.82166 -180.82166 Loop time of 139.408 on 1 procs for 1000 steps with 4000 atoms Performance: 0.620 ns/day, 38.724 hours/ns, 7.173 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.17 | 139.17 | 139.17 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036651 | 0.036651 | 0.036651 | 0.0 | 0.03 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.1793 | 0.1793 | 0.1793 | 0.0 | 0.13 Other | | 0.01792 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530844.0 ave 530844 max 530844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530844 Ave neighs/atom = 132.71100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.347602557711, Press = 0.398976778425445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13814.757 -13814.757 -13987.624 -13987.624 334.42364 334.42364 47953.797 47953.797 -180.82166 -180.82166 55000 -13821.778 -13821.778 -13992.82 -13992.82 330.89204 330.89204 47964.18 47964.18 -1030.311 -1030.311 Loop time of 133.247 on 1 procs for 1000 steps with 4000 atoms Performance: 0.648 ns/day, 37.013 hours/ns, 7.505 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.03 | 133.03 | 133.03 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036927 | 0.036927 | 0.036927 | 0.0 | 0.03 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.16516 | 0.16516 | 0.16516 | 0.0 | 0.12 Other | | 0.01788 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530562.0 ave 530562 max 530562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530562 Ave neighs/atom = 132.64050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.383579659637, Press = 0.265357347455209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13821.778 -13821.778 -13992.82 -13992.82 330.89204 330.89204 47964.18 47964.18 -1030.311 -1030.311 56000 -13815.309 -13815.309 -13985.847 -13985.847 329.91709 329.91709 48014.975 48014.975 -1804.4539 -1804.4539 Loop time of 135.609 on 1 procs for 1000 steps with 4000 atoms Performance: 0.637 ns/day, 37.669 hours/ns, 7.374 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.34 | 135.34 | 135.34 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056703 | 0.056703 | 0.056703 | 0.0 | 0.04 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.17915 | 0.17915 | 0.17915 | 0.0 | 0.13 Other | | 0.03798 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845.00 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530582.0 ave 530582 max 530582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530582 Ave neighs/atom = 132.64550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.382076072664, Press = -0.75701034735673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13815.309 -13815.309 -13985.847 -13985.847 329.91709 329.91709 48014.975 48014.975 -1804.4539 -1804.4539 57000 -13823.864 -13823.864 -13994.485 -13994.485 330.07723 330.07723 47928.082 47928.082 -140.91738 -140.91738 Loop time of 135.051 on 1 procs for 1000 steps with 4000 atoms Performance: 0.640 ns/day, 37.514 hours/ns, 7.405 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.78 | 134.78 | 134.78 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036582 | 0.036582 | 0.036582 | 0.0 | 0.03 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.21964 | 0.21964 | 0.21964 | 0.0 | 0.16 Other | | 0.01794 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529938.0 ave 529938 max 529938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529938 Ave neighs/atom = 132.48450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.36547349325, Press = -1.39693033617464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13823.864 -13823.864 -13994.485 -13994.485 330.07723 330.07723 47928.082 47928.082 -140.91738 -140.91738 58000 -13815.982 -13815.982 -13988.641 -13988.641 334.02042 334.02042 47892.505 47892.505 1503.1902 1503.1902 Loop time of 137.676 on 1 procs for 1000 steps with 4000 atoms Performance: 0.628 ns/day, 38.243 hours/ns, 7.263 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.41 | 137.41 | 137.41 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036477 | 0.036477 | 0.036477 | 0.0 | 0.03 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.21106 | 0.21106 | 0.21106 | 0.0 | 0.15 Other | | 0.01772 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531060.0 ave 531060 max 531060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531060 Ave neighs/atom = 132.76500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.333581712316, Press = -0.308618258139461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13815.982 -13815.982 -13988.641 -13988.641 334.02042 334.02042 47892.505 47892.505 1503.1902 1503.1902 59000 -13822.268 -13822.268 -13994.657 -13994.657 333.49916 333.49916 47905.222 47905.222 556.66556 556.66556 Loop time of 131.728 on 1 procs for 1000 steps with 4000 atoms Performance: 0.656 ns/day, 36.591 hours/ns, 7.591 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.45 | 131.45 | 131.45 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036694 | 0.036694 | 0.036694 | 0.0 | 0.03 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.21845 | 0.21845 | 0.21845 | 0.0 | 0.17 Other | | 0.01792 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5848.00 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530808.0 ave 530808 max 530808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530808 Ave neighs/atom = 132.70200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 47939.2142229421 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0