# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.066269248723984*${_u_distance} variable latticeconst_converted equal 4.066269248723984*1 lattice fcc ${latticeconst_converted} lattice fcc 4.06626924872398 Lattice spacing in x,y,z = 4.06627 4.06627 4.06627 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.6627 40.6627 40.6627) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.0204921 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style bop pair_coeff * * ./SM_566399258279_000-files/b'AlCu.bop.table' Al Reading potential file ./SM_566399258279_000-files/b'AlCu.bop.table' with DATE: 2015-07-06 Reading potential file ./SM_566399258279_000-files/b'AlCu.bop.table' with DATE: 2015-07-06 comm_modify cutoff 12.7 mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 67233.9143275842 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67233.9143275842/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67233.9143275842/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 67233.9143275842/(1*1*${_u_distance}) variable V0_metal equal 67233.9143275842/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 67233.9143275842*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 67233.9143275842 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.2 ghost atom cutoff = 12.7 binsize = 3.1, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 11.35 | 11.35 | 11.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13289.862 -13289.862 -13441.395 -13441.395 293.15 293.15 67233.914 67233.914 -7341.0817 -7341.0817 1000 -13125.028 -13125.028 -13273.498 -13273.498 287.22537 287.22537 66758.853 66758.853 -1231.5196 -1231.5196 Loop time of 546.355 on 1 procs for 1000 steps with 4000 atoms Performance: 0.158 ns/day, 151.765 hours/ns, 1.830 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 545.89 | 545.89 | 545.89 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20505 | 0.20505 | 0.20505 | 0.0 | 0.04 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.21442 | 0.21442 | 0.21442 | 0.0 | 0.04 Other | | 0.04398 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216000 ave 216000 max 216000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216000 Ave neighs/atom = 54 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13125.028 -13125.028 -13273.498 -13273.498 287.22537 287.22537 66758.853 66758.853 -1231.5196 -1231.5196 2000 -13139.345 -13139.345 -13287.588 -13287.588 286.78782 286.78782 66651.079 66651.079 130.62551 130.62551 Loop time of 564.805 on 1 procs for 1000 steps with 4000 atoms Performance: 0.153 ns/day, 156.890 hours/ns, 1.771 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 564.12 | 564.12 | 564.12 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19957 | 0.19957 | 0.19957 | 0.0 | 0.04 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.3566 | 0.3566 | 0.3566 | 0.0 | 0.06 Other | | 0.1245 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220926 ave 220926 max 220926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220926 Ave neighs/atom = 55.2315 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13139.345 -13139.345 -13287.588 -13287.588 286.78782 286.78782 66651.079 66651.079 130.62551 130.62551 3000 -13130.64 -13130.64 -13283.716 -13283.716 296.13451 296.13451 66630.522 66630.522 389.02884 389.02884 Loop time of 662.616 on 1 procs for 1000 steps with 4000 atoms Performance: 0.130 ns/day, 184.060 hours/ns, 1.509 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 661.67 | 661.67 | 661.67 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40672 | 0.40672 | 0.40672 | 0.0 | 0.06 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.49872 | 0.49872 | 0.49872 | 0.0 | 0.08 Other | | 0.04478 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221092 ave 221092 max 221092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221092 Ave neighs/atom = 55.273 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13130.64 -13130.64 -13283.716 -13283.716 296.13451 296.13451 66630.522 66630.522 389.02884 389.02884 4000 -13136.282 -13136.282 -13289.311 -13289.311 296.04425 296.04425 66608.885 66608.885 631.65086 631.65086 Loop time of 676.811 on 1 procs for 1000 steps with 4000 atoms Performance: 0.128 ns/day, 188.003 hours/ns, 1.478 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 676.06 | 676.06 | 676.06 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2068 | 0.2068 | 0.2068 | 0.0 | 0.03 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.48045 | 0.48045 | 0.48045 | 0.0 | 0.07 Other | | 0.06448 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220814 ave 220814 max 220814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220814 Ave neighs/atom = 55.2035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13136.282 -13136.282 -13289.311 -13289.311 296.04425 296.04425 66608.885 66608.885 631.65086 631.65086 5000 -13134.87 -13134.87 -13285.563 -13285.563 291.52456 291.52456 66572.028 66572.028 1054.3712 1054.3712 Loop time of 636.941 on 1 procs for 1000 steps with 4000 atoms Performance: 0.136 ns/day, 176.928 hours/ns, 1.570 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 636.33 | 636.33 | 636.33 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15505 | 0.15505 | 0.15505 | 0.0 | 0.02 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.40837 | 0.40837 | 0.40837 | 0.0 | 0.06 Other | | 0.04478 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220798 ave 220798 max 220798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220798 Ave neighs/atom = 55.1995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.243304417929, Press = -186.40038050894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13134.87 -13134.87 -13285.563 -13285.563 291.52456 291.52456 66572.028 66572.028 1054.3712 1054.3712 6000 -13133.088 -13133.088 -13283.474 -13283.474 290.93101 290.93101 66586.105 66586.105 859.42947 859.42947 Loop time of 598.438 on 1 procs for 1000 steps with 4000 atoms Performance: 0.144 ns/day, 166.233 hours/ns, 1.671 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 597.67 | 597.67 | 597.67 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29792 | 0.29792 | 0.29792 | 0.0 | 0.05 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42153 | 0.42153 | 0.42153 | 0.0 | 0.07 Other | | 0.04439 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221368 ave 221368 max 221368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221368 Ave neighs/atom = 55.342 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.534215922632, Press = -37.5558433692768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13133.088 -13133.088 -13283.474 -13283.474 290.93101 290.93101 66586.105 66586.105 859.42947 859.42947 7000 -13136.549 -13136.549 -13288.531 -13288.531 294.01964 294.01964 66655.509 66655.509 45.982114 45.982114 Loop time of 559.445 on 1 procs for 1000 steps with 4000 atoms Performance: 0.154 ns/day, 155.402 hours/ns, 1.787 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 558.81 | 558.81 | 558.81 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14622 | 0.14622 | 0.14622 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44067 | 0.44067 | 0.44067 | 0.0 | 0.08 Other | | 0.04502 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221138 ave 221138 max 221138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221138 Ave neighs/atom = 55.2845 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.029153144772, Press = -17.2373711763661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13136.549 -13136.549 -13288.531 -13288.531 294.01964 294.01964 66655.509 66655.509 45.982114 45.982114 8000 -13132.913 -13132.913 -13283.788 -13283.788 291.87758 291.87758 66696.029 66696.029 -372.28843 -372.28843 Loop time of 506.719 on 1 procs for 1000 steps with 4000 atoms Performance: 0.171 ns/day, 140.755 hours/ns, 1.973 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 506.21 | 506.21 | 506.21 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1862 | 0.1862 | 0.1862 | 0.0 | 0.04 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30199 | 0.30199 | 0.30199 | 0.0 | 0.06 Other | | 0.02446 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220646 ave 220646 max 220646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220646 Ave neighs/atom = 55.1615 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.095263607531, Press = -9.55748576633576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13132.913 -13132.913 -13283.788 -13283.788 291.87758 291.87758 66696.029 66696.029 -372.28843 -372.28843 9000 -13137.092 -13137.092 -13286.307 -13286.307 288.66784 288.66784 66722.259 66722.259 -663.51178 -663.51178 Loop time of 516.219 on 1 procs for 1000 steps with 4000 atoms Performance: 0.167 ns/day, 143.394 hours/ns, 1.937 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 515.68 | 515.68 | 515.68 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11662 | 0.11662 | 0.11662 | 0.0 | 0.02 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40139 | 0.40139 | 0.40139 | 0.0 | 0.08 Other | | 0.02444 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220954 ave 220954 max 220954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220954 Ave neighs/atom = 55.2385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.092694573964, Press = -5.46386356929714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13137.092 -13137.092 -13286.307 -13286.307 288.66784 288.66784 66722.259 66722.259 -663.51178 -663.51178 10000 -13136.206 -13136.206 -13289.39 -13289.39 296.34654 296.34654 66738.493 66738.493 -830.69629 -830.69629 Loop time of 634.923 on 1 procs for 1000 steps with 4000 atoms Performance: 0.136 ns/day, 176.367 hours/ns, 1.575 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 634.17 | 634.17 | 634.17 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24488 | 0.24488 | 0.24488 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4692 | 0.4692 | 0.4692 | 0.0 | 0.07 Other | | 0.0437 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220490 ave 220490 max 220490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220490 Ave neighs/atom = 55.1225 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.212907534894, Press = -1.48123007123956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13136.206 -13136.206 -13289.39 -13289.39 296.34654 296.34654 66738.493 66738.493 -830.69629 -830.69629 11000 -13133.912 -13133.912 -13285.167 -13285.167 292.61314 292.61314 66716.503 66716.503 -619.69897 -619.69897 Loop time of 542.334 on 1 procs for 1000 steps with 4000 atoms Performance: 0.159 ns/day, 150.648 hours/ns, 1.844 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 541.6 | 541.6 | 541.6 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24413 | 0.24413 | 0.24413 | 0.0 | 0.05 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44775 | 0.44775 | 0.44775 | 0.0 | 0.08 Other | | 0.04384 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220604 ave 220604 max 220604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220604 Ave neighs/atom = 55.151 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.904422567423, Press = 1.5188273431565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13133.912 -13133.912 -13285.167 -13285.167 292.61314 292.61314 66716.503 66716.503 -619.69897 -619.69897 12000 -13133.72 -13133.72 -13287.176 -13287.176 296.87137 296.87137 66682.932 66682.932 -228.74307 -228.74307 Loop time of 471.841 on 1 procs for 1000 steps with 4000 atoms Performance: 0.183 ns/day, 131.067 hours/ns, 2.119 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 471.44 | 471.44 | 471.44 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13573 | 0.13573 | 0.13573 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24071 | 0.24071 | 0.24071 | 0.0 | 0.05 Other | | 0.02405 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220738 ave 220738 max 220738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220738 Ave neighs/atom = 55.1845 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.963332392832, Press = 2.18427438395131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13133.72 -13133.72 -13287.176 -13287.176 296.87137 296.87137 66682.932 66682.932 -228.74307 -228.74307 13000 -13133.622 -13133.622 -13285.158 -13285.158 293.15718 293.15718 66677.063 66677.063 -209.46306 -209.46306 Loop time of 391.912 on 1 procs for 1000 steps with 4000 atoms Performance: 0.220 ns/day, 108.865 hours/ns, 2.552 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 391.45 | 391.45 | 391.45 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1774 | 0.1774 | 0.1774 | 0.0 | 0.05 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.2624 | 0.2624 | 0.2624 | 0.0 | 0.07 Other | | 0.02447 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220648 ave 220648 max 220648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220648 Ave neighs/atom = 55.162 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.880794885493, Press = 1.35148802886287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13133.622 -13133.622 -13285.158 -13285.158 293.15718 293.15718 66677.063 66677.063 -209.46306 -209.46306 14000 -13134.751 -13134.751 -13286.663 -13286.663 293.88384 293.88384 66668.759 66668.759 23.219896 23.219896 Loop time of 389.462 on 1 procs for 1000 steps with 4000 atoms Performance: 0.222 ns/day, 108.184 hours/ns, 2.568 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 389.05 | 389.05 | 389.05 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14736 | 0.14736 | 0.14736 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24261 | 0.24261 | 0.24261 | 0.0 | 0.06 Other | | 0.02443 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220610 ave 220610 max 220610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220610 Ave neighs/atom = 55.1525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.85954691855, Press = 0.785192163406685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13134.751 -13134.751 -13286.663 -13286.663 293.88384 293.88384 66668.759 66668.759 23.219896 23.219896 15000 -13134.982 -13134.982 -13285.312 -13285.312 290.82429 290.82429 66647.186 66647.186 218.38495 218.38495 Loop time of 421.126 on 1 procs for 1000 steps with 4000 atoms Performance: 0.205 ns/day, 116.980 hours/ns, 2.375 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 420.67 | 420.67 | 420.67 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14673 | 0.14673 | 0.14673 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26228 | 0.26228 | 0.26228 | 0.0 | 0.06 Other | | 0.04417 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220798 ave 220798 max 220798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220798 Ave neighs/atom = 55.1995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.725033199622, Press = 0.603513762072159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13134.982 -13134.982 -13285.312 -13285.312 290.82429 290.82429 66647.186 66647.186 218.38495 218.38495 16000 -13135.8 -13135.8 -13285.412 -13285.412 289.43489 289.43489 66622.227 66622.227 458.65589 458.65589 Loop time of 426.117 on 1 procs for 1000 steps with 4000 atoms Performance: 0.203 ns/day, 118.366 hours/ns, 2.347 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 425.56 | 425.56 | 425.56 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22649 | 0.22649 | 0.22649 | 0.0 | 0.05 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.30218 | 0.30218 | 0.30218 | 0.0 | 0.07 Other | | 0.02493 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220842 ave 220842 max 220842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220842 Ave neighs/atom = 55.2105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.729754293914, Press = -0.153887792202988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13135.8 -13135.8 -13285.412 -13285.412 289.43489 289.43489 66622.227 66622.227 458.65589 458.65589 17000 -13134.047 -13134.047 -13285.694 -13285.694 293.37093 293.37093 66636.589 66636.589 348.90035 348.90035 Loop time of 453.14 on 1 procs for 1000 steps with 4000 atoms Performance: 0.191 ns/day, 125.872 hours/ns, 2.207 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 452.7 | 452.7 | 452.7 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12824 | 0.12824 | 0.12824 | 0.0 | 0.03 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.26481 | 0.26481 | 0.26481 | 0.0 | 0.06 Other | | 0.04466 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221062 ave 221062 max 221062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221062 Ave neighs/atom = 55.2655 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.60414257158, Press = -1.0968749112816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13134.047 -13134.047 -13285.694 -13285.694 293.37093 293.37093 66636.589 66636.589 348.90035 348.90035 18000 -13138.47 -13138.47 -13287.871 -13287.871 289.02706 289.02706 66646.578 66646.578 152.88951 152.88951 Loop time of 530.356 on 1 procs for 1000 steps with 4000 atoms Performance: 0.163 ns/day, 147.321 hours/ns, 1.886 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 529.74 | 529.74 | 529.74 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14872 | 0.14872 | 0.14872 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.39627 | 0.39627 | 0.39627 | 0.0 | 0.07 Other | | 0.0749 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220978 ave 220978 max 220978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220978 Ave neighs/atom = 55.2445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.636941082131, Press = -1.19150753966171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13138.47 -13138.47 -13287.871 -13287.871 289.02706 289.02706 66646.578 66646.578 152.88951 152.88951 19000 -13131.243 -13131.243 -13283.066 -13283.066 293.71119 293.71119 66656.403 66656.403 103.55542 103.55542 Loop time of 419.451 on 1 procs for 1000 steps with 4000 atoms Performance: 0.206 ns/day, 116.514 hours/ns, 2.384 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 419.01 | 419.01 | 419.01 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14698 | 0.14698 | 0.14698 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24398 | 0.24398 | 0.24398 | 0.0 | 0.06 Other | | 0.05443 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221052 ave 221052 max 221052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221052 Ave neighs/atom = 55.263 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.605861982578, Press = -0.969180153182228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13131.243 -13131.243 -13283.066 -13283.066 293.71119 293.71119 66656.403 66656.403 103.55542 103.55542 20000 -13138 -13138 -13285.489 -13285.489 285.32716 285.32716 66662.288 66662.288 -31.26655 -31.26655 Loop time of 455.185 on 1 procs for 1000 steps with 4000 atoms Performance: 0.190 ns/day, 126.440 hours/ns, 2.197 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 454.63 | 454.63 | 454.63 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18611 | 0.18611 | 0.18611 | 0.0 | 0.04 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29109 | 0.29109 | 0.29109 | 0.0 | 0.06 Other | | 0.07379 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221122 ave 221122 max 221122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221122 Ave neighs/atom = 55.2805 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.591972947115, Press = -1.21843970273125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13138 -13138 -13285.489 -13285.489 285.32716 285.32716 66662.288 66662.288 -31.26655 -31.26655 21000 -13133.274 -13133.274 -13285.845 -13285.845 295.15965 295.15965 66686.049 66686.049 -268.75111 -268.75111 Loop time of 463.859 on 1 procs for 1000 steps with 4000 atoms Performance: 0.186 ns/day, 128.850 hours/ns, 2.156 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 463.27 | 463.27 | 463.27 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22482 | 0.22482 | 0.22482 | 0.0 | 0.05 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29861 | 0.29861 | 0.29861 | 0.0 | 0.06 Other | | 0.06301 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221026 ave 221026 max 221026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221026 Ave neighs/atom = 55.2565 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.652017653687, Press = -1.34547425746538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13133.274 -13133.274 -13285.845 -13285.845 295.15965 295.15965 66686.049 66686.049 -268.75111 -268.75111 22000 -13136.599 -13136.599 -13285.423 -13285.423 287.90962 287.90962 66698.064 66698.064 -418.4216 -418.4216 Loop time of 407.721 on 1 procs for 1000 steps with 4000 atoms Performance: 0.212 ns/day, 113.256 hours/ns, 2.453 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 407.27 | 407.27 | 407.27 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12566 | 0.12566 | 0.12566 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30127 | 0.30127 | 0.30127 | 0.0 | 0.07 Other | | 0.02381 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220794 ave 220794 max 220794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220794 Ave neighs/atom = 55.1985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.640116372328, Press = -1.05138503825625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13136.599 -13136.599 -13285.423 -13285.423 287.90962 287.90962 66698.064 66698.064 -418.4216 -418.4216 23000 -13136.383 -13136.383 -13288.269 -13288.269 293.83348 293.83348 66730.467 66730.467 -713.80957 -713.80957 Loop time of 359.471 on 1 procs for 1000 steps with 4000 atoms Performance: 0.240 ns/day, 99.853 hours/ns, 2.782 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 359.08 | 359.08 | 359.08 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085277 | 0.085277 | 0.085277 | 0.0 | 0.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26298 | 0.26298 | 0.26298 | 0.0 | 0.07 Other | | 0.04411 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220878 ave 220878 max 220878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220878 Ave neighs/atom = 55.2195 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.686594407266, Press = -0.525835023634833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13136.383 -13136.383 -13288.269 -13288.269 293.83348 293.83348 66730.467 66730.467 -713.80957 -713.80957 24000 -13129.936 -13129.936 -13282.1 -13282.1 294.37262 294.37262 66805.983 66805.983 -1666.2984 -1666.2984 Loop time of 396.269 on 1 procs for 1000 steps with 4000 atoms Performance: 0.218 ns/day, 110.075 hours/ns, 2.524 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 395.85 | 395.85 | 395.85 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11541 | 0.11541 | 0.11541 | 0.0 | 0.03 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.25654 | 0.25654 | 0.25654 | 0.0 | 0.06 Other | | 0.04437 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220580 ave 220580 max 220580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220580 Ave neighs/atom = 55.145 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.73606877406, Press = 1.56778844446612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13129.936 -13129.936 -13282.1 -13282.1 294.37262 294.37262 66805.983 66805.983 -1666.2984 -1666.2984 25000 -13133.503 -13133.503 -13287.351 -13287.351 297.62928 297.62928 66699.529 66699.529 -443.24683 -443.24683 Loop time of 481.645 on 1 procs for 1000 steps with 4000 atoms Performance: 0.179 ns/day, 133.790 hours/ns, 2.076 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 481.21 | 481.21 | 481.21 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1962 | 0.1962 | 0.1962 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21089 | 0.21089 | 0.21089 | 0.0 | 0.04 Other | | 0.02455 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220760 ave 220760 max 220760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220760 Ave neighs/atom = 55.19 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.78281236641, Press = 1.45270914116948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13133.503 -13133.503 -13287.351 -13287.351 297.62928 297.62928 66699.529 66699.529 -443.24683 -443.24683 26000 -13140.162 -13140.162 -13288.248 -13288.248 286.48176 286.48176 66648.61 66648.61 124.04546 124.04546 Loop time of 486.579 on 1 procs for 1000 steps with 4000 atoms Performance: 0.178 ns/day, 135.161 hours/ns, 2.055 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 485.97 | 485.97 | 485.97 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24621 | 0.24621 | 0.24621 | 0.0 | 0.05 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28015 | 0.28015 | 0.28015 | 0.0 | 0.06 Other | | 0.0842 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220518 ave 220518 max 220518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220518 Ave neighs/atom = 55.1295 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.738260255863, Press = 0.613268553788318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13140.162 -13140.162 -13288.248 -13288.248 286.48176 286.48176 66648.61 66648.61 124.04546 124.04546 27000 -13132.571 -13132.571 -13285.191 -13285.191 295.25522 295.25522 66627.015 66627.015 463.5553 463.5553 Loop time of 550.462 on 1 procs for 1000 steps with 4000 atoms Performance: 0.157 ns/day, 152.906 hours/ns, 1.817 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 549.81 | 549.81 | 549.81 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14529 | 0.14529 | 0.14529 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46534 | 0.46534 | 0.46534 | 0.0 | 0.08 Other | | 0.04384 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220918 ave 220918 max 220918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220918 Ave neighs/atom = 55.2295 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.692318249841, Press = 0.156048339314377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13132.571 -13132.571 -13285.191 -13285.191 295.25522 295.25522 66627.015 66627.015 463.5553 463.5553 28000 -13130.654 -13130.654 -13280.749 -13280.749 290.3693 290.3693 66614.542 66614.542 448.97304 448.97304 Loop time of 473.765 on 1 procs for 1000 steps with 4000 atoms Performance: 0.182 ns/day, 131.601 hours/ns, 2.111 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 473.3 | 473.3 | 473.3 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12527 | 0.12527 | 0.12527 | 0.0 | 0.03 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.28011 | 0.28011 | 0.28011 | 0.0 | 0.06 Other | | 0.0641 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221014 ave 221014 max 221014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221014 Ave neighs/atom = 55.2535 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.667042929135, Press = -0.287393242574968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13130.654 -13130.654 -13280.749 -13280.749 290.3693 290.3693 66614.542 66614.542 448.97304 448.97304 29000 -13133.413 -13133.413 -13285.373 -13285.373 293.97832 293.97832 66559.06 66559.06 1207.9976 1207.9976 Loop time of 574.995 on 1 procs for 1000 steps with 4000 atoms Performance: 0.150 ns/day, 159.721 hours/ns, 1.739 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 574.44 | 574.44 | 574.44 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19765 | 0.19765 | 0.19765 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31015 | 0.31015 | 0.31015 | 0.0 | 0.05 Other | | 0.0439 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221212 ave 221212 max 221212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221212 Ave neighs/atom = 55.303 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.709344372073, Press = -1.19279699316659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13133.413 -13133.413 -13285.373 -13285.373 293.97832 293.97832 66559.06 66559.06 1207.9976 1207.9976 30000 -13134.55 -13134.55 -13283.196 -13283.196 287.56549 287.56549 66586.625 66586.625 778.64006 778.64006 Loop time of 488.554 on 1 procs for 1000 steps with 4000 atoms Performance: 0.177 ns/day, 135.709 hours/ns, 2.047 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 487.92 | 487.92 | 487.92 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19581 | 0.19581 | 0.19581 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41146 | 0.41146 | 0.41146 | 0.0 | 0.08 Other | | 0.0242 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221152 ave 221152 max 221152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221152 Ave neighs/atom = 55.288 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.716156148308, Press = -2.41964570736852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13134.55 -13134.55 -13283.196 -13283.196 287.56549 287.56549 66586.625 66586.625 778.64006 778.64006 31000 -13130.358 -13130.358 -13285.043 -13285.043 299.24886 299.24886 66666.757 66666.757 -35.393718 -35.393718 Loop time of 477.75 on 1 procs for 1000 steps with 4000 atoms Performance: 0.181 ns/day, 132.708 hours/ns, 2.093 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 477.22 | 477.22 | 477.22 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18685 | 0.18685 | 0.18685 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30199 | 0.30199 | 0.30199 | 0.0 | 0.06 Other | | 0.04431 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221210 ave 221210 max 221210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221210 Ave neighs/atom = 55.3025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.777936212978, Press = -1.35922977656331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13130.358 -13130.358 -13285.043 -13285.043 299.24886 299.24886 66666.757 66666.757 -35.393718 -35.393718 32000 -13136.946 -13136.946 -13285.444 -13285.444 287.28088 287.28088 66689.825 66689.825 -440.73754 -440.73754 Loop time of 428.853 on 1 procs for 1000 steps with 4000 atoms Performance: 0.201 ns/day, 119.126 hours/ns, 2.332 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 428.12 | 428.12 | 428.12 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26732 | 0.26732 | 0.26732 | 0.0 | 0.06 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40544 | 0.40544 | 0.40544 | 0.0 | 0.09 Other | | 0.06436 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220858 ave 220858 max 220858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220858 Ave neighs/atom = 55.2145 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.822213024098, Press = -1.04247840563224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13136.946 -13136.946 -13285.444 -13285.444 287.28088 287.28088 66689.825 66689.825 -440.73754 -440.73754 33000 -13132.241 -13132.241 -13284.599 -13284.599 294.74785 294.74785 66737.435 66737.435 -918.80247 -918.80247 Loop time of 543.919 on 1 procs for 1000 steps with 4000 atoms Performance: 0.159 ns/day, 151.089 hours/ns, 1.839 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 543.2 | 543.2 | 543.2 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26171 | 0.26171 | 0.26171 | 0.0 | 0.05 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35743 | 0.35743 | 0.35743 | 0.0 | 0.07 Other | | 0.1048 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220832 ave 220832 max 220832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220832 Ave neighs/atom = 55.208 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.82970032273, Press = -0.929302132698281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13132.241 -13132.241 -13284.599 -13284.599 294.74785 294.74785 66737.435 66737.435 -918.80247 -918.80247 34000 -13131.626 -13131.626 -13285.682 -13285.682 298.0314 298.0314 66754.113 66754.113 -995.49321 -995.49321 Loop time of 519.493 on 1 procs for 1000 steps with 4000 atoms Performance: 0.166 ns/day, 144.303 hours/ns, 1.925 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 518.93 | 518.93 | 518.93 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14866 | 0.14866 | 0.14866 | 0.0 | 0.03 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.35627 | 0.35627 | 0.35627 | 0.0 | 0.07 Other | | 0.05481 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220582 ave 220582 max 220582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220582 Ave neighs/atom = 55.1455 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.790377228129, Press = -0.25629059768014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13131.626 -13131.626 -13285.682 -13285.682 298.0314 298.0314 66754.113 66754.113 -995.49321 -995.49321 35000 -13135.134 -13135.134 -13286.552 -13286.552 292.92839 292.92839 66763.922 66763.922 -1155.8986 -1155.8986 Loop time of 478.854 on 1 procs for 1000 steps with 4000 atoms Performance: 0.180 ns/day, 133.015 hours/ns, 2.088 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 478.38 | 478.38 | 478.38 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10786 | 0.10786 | 0.10786 | 0.0 | 0.02 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32494 | 0.32494 | 0.32494 | 0.0 | 0.07 Other | | 0.0444 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220692 ave 220692 max 220692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220692 Ave neighs/atom = 55.173 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.791617785307, Press = 0.650073915898196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13135.134 -13135.134 -13286.552 -13286.552 292.92839 292.92839 66763.922 66763.922 -1155.8986 -1155.8986 36000 -13134.939 -13134.939 -13287.268 -13287.268 294.6914 294.6914 66726.265 66726.265 -835.67517 -835.67517 Loop time of 318.292 on 1 procs for 1000 steps with 4000 atoms Performance: 0.271 ns/day, 88.414 hours/ns, 3.142 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 318 | 318 | 318 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08751 | 0.08751 | 0.08751 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18281 | 0.18281 | 0.18281 | 0.0 | 0.06 Other | | 0.02446 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220596 ave 220596 max 220596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220596 Ave neighs/atom = 55.149 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.860320874322, Press = 1.01714986837268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13134.939 -13134.939 -13287.268 -13287.268 294.6914 294.6914 66726.265 66726.265 -835.67517 -835.67517 37000 -13129.637 -13129.637 -13284.556 -13284.556 299.70248 299.70248 66656.88 66656.88 85.323833 85.323833 Loop time of 384.431 on 1 procs for 1000 steps with 4000 atoms Performance: 0.225 ns/day, 106.786 hours/ns, 2.601 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 384.01 | 384.01 | 384.01 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13713 | 0.13713 | 0.13713 | 0.0 | 0.04 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.24223 | 0.24223 | 0.24223 | 0.0 | 0.06 Other | | 0.04435 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220516 ave 220516 max 220516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220516 Ave neighs/atom = 55.129 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.90029951692, Press = 0.197266550140271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13129.637 -13129.637 -13284.556 -13284.556 299.70248 299.70248 66656.88 66656.88 85.323833 85.323833 38000 -13135.408 -13135.408 -13286.166 -13286.166 291.65235 291.65235 66636.714 66636.714 350.35155 350.35155 Loop time of 403.065 on 1 procs for 1000 steps with 4000 atoms Performance: 0.214 ns/day, 111.962 hours/ns, 2.481 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 402.54 | 402.54 | 402.54 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16746 | 0.16746 | 0.16746 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3333 | 0.3333 | 0.3333 | 0.0 | 0.08 Other | | 0.02442 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220796 ave 220796 max 220796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220796 Ave neighs/atom = 55.199 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.921405493435, Press = 0.164243143655679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13135.408 -13135.408 -13286.166 -13286.166 291.65235 291.65235 66636.714 66636.714 350.35155 350.35155 39000 -13133.474 -13133.474 -13286.248 -13286.248 295.55116 295.55116 66630.457 66630.457 367.98267 367.98267 Loop time of 687.792 on 1 procs for 1000 steps with 4000 atoms Performance: 0.126 ns/day, 191.053 hours/ns, 1.454 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 687.14 | 687.14 | 687.14 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25022 | 0.25022 | 0.25022 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37741 | 0.37741 | 0.37741 | 0.0 | 0.05 Other | | 0.02561 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221000 ave 221000 max 221000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221000 Ave neighs/atom = 55.25 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.914808317427, Press = -0.109044688194564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13133.474 -13133.474 -13286.248 -13286.248 295.55116 295.55116 66630.457 66630.457 367.98267 367.98267 40000 -13137.436 -13137.436 -13286.529 -13286.529 288.43007 288.43007 66583.133 66583.133 849.2486 849.2486 Loop time of 628.124 on 1 procs for 1000 steps with 4000 atoms Performance: 0.138 ns/day, 174.479 hours/ns, 1.592 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 627.45 | 627.45 | 627.45 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29958 | 0.29958 | 0.29958 | 0.0 | 0.05 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32633 | 0.32633 | 0.32633 | 0.0 | 0.05 Other | | 0.04494 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220768 ave 220768 max 220768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220768 Ave neighs/atom = 55.192 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.902499733693, Press = -0.311112429345706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13137.436 -13137.436 -13286.529 -13286.529 288.43007 288.43007 66583.133 66583.133 849.2486 849.2486 41000 -13131.065 -13131.065 -13284.477 -13284.477 296.78736 296.78736 66575.491 66575.491 1035.5331 1035.5331 Loop time of 565.129 on 1 procs for 1000 steps with 4000 atoms Performance: 0.153 ns/day, 156.980 hours/ns, 1.770 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 564.43 | 564.43 | 564.43 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22055 | 0.22055 | 0.22055 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41204 | 0.41204 | 0.41204 | 0.0 | 0.07 Other | | 0.06545 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220946 ave 220946 max 220946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220946 Ave neighs/atom = 55.2365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.927388637221, Press = -0.741969237238725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13131.065 -13131.065 -13284.477 -13284.477 296.78736 296.78736 66575.491 66575.491 1035.5331 1035.5331 42000 -13134.966 -13134.966 -13283.886 -13283.886 288.09607 288.09607 66619.7 66619.7 358.70801 358.70801 Loop time of 516.627 on 1 procs for 1000 steps with 4000 atoms Performance: 0.167 ns/day, 143.507 hours/ns, 1.936 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 516 | 516 | 516 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16965 | 0.16965 | 0.16965 | 0.0 | 0.03 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.40826 | 0.40826 | 0.40826 | 0.0 | 0.08 Other | | 0.04526 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221240 ave 221240 max 221240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221240 Ave neighs/atom = 55.31 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.928152176252, Press = -1.11767081882857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13134.966 -13134.966 -13283.886 -13283.886 288.09607 288.09607 66619.7 66619.7 358.70801 358.70801 43000 -13133.286 -13133.286 -13286.848 -13286.848 297.07747 297.07747 66667.402 66667.402 -15.701118 -15.701118 Loop time of 479.457 on 1 procs for 1000 steps with 4000 atoms Performance: 0.180 ns/day, 133.182 hours/ns, 2.086 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 478.76 | 478.76 | 478.76 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22895 | 0.22895 | 0.22895 | 0.0 | 0.05 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.44654 | 0.44654 | 0.44654 | 0.0 | 0.09 Other | | 0.02497 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221164 ave 221164 max 221164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221164 Ave neighs/atom = 55.291 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.982925819908, Press = -1.25357320968913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13133.286 -13133.286 -13286.848 -13286.848 297.07747 297.07747 66667.402 66667.402 -15.701118 -15.701118 44000 -13132.454 -13132.454 -13285.529 -13285.529 296.13321 296.13321 66696.584 66696.584 -395.7321 -395.7321 Loop time of 412.276 on 1 procs for 1000 steps with 4000 atoms Performance: 0.210 ns/day, 114.521 hours/ns, 2.426 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 411.63 | 411.63 | 411.63 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28382 | 0.28382 | 0.28382 | 0.0 | 0.07 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33642 | 0.33642 | 0.33642 | 0.0 | 0.08 Other | | 0.02463 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220788 ave 220788 max 220788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220788 Ave neighs/atom = 55.197 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.995445553169, Press = -0.591006760558268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13132.454 -13132.454 -13285.529 -13285.529 296.13321 296.13321 66696.584 66696.584 -395.7321 -395.7321 45000 -13137.994 -13137.994 -13287.575 -13287.575 289.374 289.374 66682.915 66682.915 -320.27231 -320.27231 Loop time of 389.29 on 1 procs for 1000 steps with 4000 atoms Performance: 0.222 ns/day, 108.136 hours/ns, 2.569 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 388.82 | 388.82 | 388.82 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16788 | 0.16788 | 0.16788 | 0.0 | 0.04 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.27688 | 0.27688 | 0.27688 | 0.0 | 0.07 Other | | 0.0244 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220760 ave 220760 max 220760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220760 Ave neighs/atom = 55.19 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.989723263299, Press = -0.262168787398617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13137.994 -13137.994 -13287.575 -13287.575 289.374 289.374 66682.915 66682.915 -320.27231 -320.27231 46000 -13132.687 -13132.687 -13283.471 -13283.471 291.70073 291.70073 66679.599 66679.599 -227.60189 -227.60189 Loop time of 568.136 on 1 procs for 1000 steps with 4000 atoms Performance: 0.152 ns/day, 157.816 hours/ns, 1.760 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 567.61 | 567.61 | 567.61 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18739 | 0.18739 | 0.18739 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27607 | 0.27607 | 0.27607 | 0.0 | 0.05 Other | | 0.06461 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220658 ave 220658 max 220658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220658 Ave neighs/atom = 55.1645 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.961486640348, Press = -0.206062228682518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13132.687 -13132.687 -13283.471 -13283.471 291.70073 291.70073 66679.599 66679.599 -227.60189 -227.60189 47000 -13140.364 -13140.364 -13290.784 -13290.784 290.99831 290.99831 66654.181 66654.181 79.211998 79.211998 Loop time of 443.043 on 1 procs for 1000 steps with 4000 atoms Performance: 0.195 ns/day, 123.067 hours/ns, 2.257 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 442.39 | 442.39 | 442.39 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16601 | 0.16601 | 0.16601 | 0.0 | 0.04 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42248 | 0.42248 | 0.42248 | 0.0 | 0.10 Other | | 0.0644 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220948 ave 220948 max 220948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220948 Ave neighs/atom = 55.237 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.941053993446, Press = 0.348927218682561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13140.364 -13140.364 -13290.784 -13290.784 290.99831 290.99831 66654.181 66654.181 79.211998 79.211998 48000 -13131.618 -13131.618 -13284.707 -13284.707 296.16091 296.16091 66593.238 66593.238 856.11536 856.11536 Loop time of 479.192 on 1 procs for 1000 steps with 4000 atoms Performance: 0.180 ns/day, 133.109 hours/ns, 2.087 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 478.66 | 478.66 | 478.66 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18418 | 0.18418 | 0.18418 | 0.0 | 0.04 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32021 | 0.32021 | 0.32021 | 0.0 | 0.07 Other | | 0.02396 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220698 ave 220698 max 220698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220698 Ave neighs/atom = 55.1745 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.924414399338, Press = 0.675024316572579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13131.618 -13131.618 -13284.707 -13284.707 296.16091 296.16091 66593.238 66593.238 856.11536 856.11536 49000 -13137.871 -13137.871 -13289.128 -13289.128 292.61775 292.61775 66565.897 66565.897 1071.9008 1071.9008 Loop time of 580.251 on 1 procs for 1000 steps with 4000 atoms Performance: 0.149 ns/day, 161.181 hours/ns, 1.723 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 579.52 | 579.52 | 579.52 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2244 | 0.2244 | 0.2244 | 0.0 | 0.04 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.39724 | 0.39724 | 0.39724 | 0.0 | 0.07 Other | | 0.1136 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221236 ave 221236 max 221236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221236 Ave neighs/atom = 55.309 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.889058278635, Press = -0.000465493377908307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13137.871 -13137.871 -13289.128 -13289.128 292.61775 292.61775 66565.897 66565.897 1071.9008 1071.9008 50000 -13134.535 -13134.535 -13284.292 -13284.292 289.71414 289.71414 66594.188 66594.188 750.54574 750.54574 Loop time of 582.473 on 1 procs for 1000 steps with 4000 atoms Performance: 0.148 ns/day, 161.798 hours/ns, 1.717 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 581.78 | 581.78 | 581.78 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17415 | 0.17415 | 0.17415 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.45805 | 0.45805 | 0.45805 | 0.0 | 0.08 Other | | 0.06016 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221062 ave 221062 max 221062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221062 Ave neighs/atom = 55.2655 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.884446149145, Press = -0.517884492629662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13134.535 -13134.535 -13284.292 -13284.292 289.71414 289.71414 66594.188 66594.188 750.54574 750.54574 51000 -13134.23 -13134.23 -13287.204 -13287.204 295.93805 295.93805 66649.422 66649.422 210.29522 210.29522 Loop time of 549.328 on 1 procs for 1000 steps with 4000 atoms Performance: 0.157 ns/day, 152.591 hours/ns, 1.820 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 548.69 | 548.69 | 548.69 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1741 | 0.1741 | 0.1741 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4171 | 0.4171 | 0.4171 | 0.0 | 0.08 Other | | 0.04356 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221104 ave 221104 max 221104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221104 Ave neighs/atom = 55.276 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.849048899111, Press = -0.422323127075975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13134.23 -13134.23 -13287.204 -13287.204 295.93805 295.93805 66649.422 66649.422 210.29522 210.29522 52000 -13132.028 -13132.028 -13284.654 -13284.654 295.26621 295.26621 66683.81 66683.81 -231.08679 -231.08679 Loop time of 492.051 on 1 procs for 1000 steps with 4000 atoms Performance: 0.176 ns/day, 136.681 hours/ns, 2.032 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 491.5 | 491.5 | 491.5 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16302 | 0.16302 | 0.16302 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3668 | 0.3668 | 0.3668 | 0.0 | 0.07 Other | | 0.02345 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220760 ave 220760 max 220760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220760 Ave neighs/atom = 55.19 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.859279821945, Press = -0.314241147631428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13132.028 -13132.028 -13284.654 -13284.654 295.26621 295.26621 66683.81 66683.81 -231.08679 -231.08679 53000 -13134.845 -13134.845 -13286.148 -13286.148 292.70617 292.70617 66666.128 66666.128 -81.133745 -81.133745 Loop time of 489.628 on 1 procs for 1000 steps with 4000 atoms Performance: 0.176 ns/day, 136.008 hours/ns, 2.042 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 489.09 | 489.09 | 489.09 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12363 | 0.12363 | 0.12363 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36702 | 0.36702 | 0.36702 | 0.0 | 0.07 Other | | 0.04352 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221006 ave 221006 max 221006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221006 Ave neighs/atom = 55.2515 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.857361006362, Press = -0.262402734221018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13134.845 -13134.845 -13286.148 -13286.148 292.70617 292.70617 66666.128 66666.128 -81.133745 -81.133745 54000 -13131.877 -13131.877 -13282.014 -13282.014 290.44934 290.44934 66666.304 66666.304 -28.745152 -28.745152 Loop time of 468.242 on 1 procs for 1000 steps with 4000 atoms Performance: 0.185 ns/day, 130.067 hours/ns, 2.136 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 467.7 | 467.7 | 467.7 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18288 | 0.18288 | 0.18288 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29646 | 0.29646 | 0.29646 | 0.0 | 0.06 Other | | 0.0636 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220916 ave 220916 max 220916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220916 Ave neighs/atom = 55.229 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.882675485093, Press = -0.252756683585123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13131.877 -13131.877 -13282.014 -13282.014 290.44934 290.44934 66666.304 66666.304 -28.745152 -28.745152 55000 -13136.437 -13136.437 -13288.265 -13288.265 293.72041 293.72041 66657.142 66657.142 36.335707 36.335707 Loop time of 433.048 on 1 procs for 1000 steps with 4000 atoms Performance: 0.200 ns/day, 120.291 hours/ns, 2.309 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 432.54 | 432.54 | 432.54 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1639 | 0.1639 | 0.1639 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30557 | 0.30557 | 0.30557 | 0.0 | 0.07 Other | | 0.04347 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221166 ave 221166 max 221166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221166 Ave neighs/atom = 55.2915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.909200488846, Press = -0.198838441227117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13136.437 -13136.437 -13288.265 -13288.265 293.72041 293.72041 66657.142 66657.142 36.335707 36.335707 56000 -13133.313 -13133.313 -13284.561 -13284.561 292.59907 292.59907 66619.471 66619.471 480.69319 480.69319 Loop time of 384.839 on 1 procs for 1000 steps with 4000 atoms Performance: 0.225 ns/day, 106.900 hours/ns, 2.598 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 384.41 | 384.41 | 384.41 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14313 | 0.14313 | 0.14313 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23776 | 0.23776 | 0.23776 | 0.0 | 0.06 Other | | 0.04347 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220890 ave 220890 max 220890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220890 Ave neighs/atom = 55.2225 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.949931759981, Press = -0.14961638784738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13133.313 -13133.313 -13284.561 -13284.561 292.59907 292.59907 66619.471 66619.471 480.69319 480.69319 57000 -13133.834 -13133.834 -13285.49 -13285.49 293.39015 293.39015 66567.371 66567.371 1088.9454 1088.9454 Loop time of 373.78 on 1 procs for 1000 steps with 4000 atoms Performance: 0.231 ns/day, 103.828 hours/ns, 2.675 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 373.39 | 373.39 | 373.39 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12346 | 0.12346 | 0.12346 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23933 | 0.23933 | 0.23933 | 0.0 | 0.06 Other | | 0.02377 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220834 ave 220834 max 220834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220834 Ave neighs/atom = 55.2085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.969721571844, Press = -0.440927707119036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13133.834 -13133.834 -13285.49 -13285.49 293.39015 293.39015 66567.371 66567.371 1088.9454 1088.9454 58000 -13135.872 -13135.872 -13286.91 -13286.91 292.193 292.193 66580.346 66580.346 892.25594 892.25594 Loop time of 345.472 on 1 procs for 1000 steps with 4000 atoms Performance: 0.250 ns/day, 95.964 hours/ns, 2.895 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 345.07 | 345.07 | 345.07 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15767 | 0.15767 | 0.15767 | 0.0 | 0.05 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20192 | 0.20192 | 0.20192 | 0.0 | 0.06 Other | | 0.0441 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221094 ave 221094 max 221094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221094 Ave neighs/atom = 55.2735 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.981094728195, Press = -0.799449531821598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13135.872 -13135.872 -13286.91 -13286.91 292.193 292.193 66580.346 66580.346 892.25594 892.25594 59000 -13133.808 -13133.808 -13286.805 -13286.805 295.98298 295.98298 66652.551 66652.551 89.912173 89.912173 Loop time of 383.151 on 1 procs for 1000 steps with 4000 atoms Performance: 0.225 ns/day, 106.431 hours/ns, 2.610 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 382.77 | 382.77 | 382.77 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13036 | 0.13036 | 0.13036 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20689 | 0.20689 | 0.20689 | 0.0 | 0.05 Other | | 0.04538 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220672 ave 220672 max 220672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220672 Ave neighs/atom = 55.168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.969055859273, Press = -0.758584808109819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13133.808 -13133.808 -13286.805 -13286.805 295.98298 295.98298 66652.551 66652.551 89.912173 89.912173 60000 -13131.899 -13131.899 -13284.778 -13284.778 295.75432 295.75432 66687.37 66687.37 -315.01801 -315.01801 Loop time of 413.266 on 1 procs for 1000 steps with 4000 atoms Performance: 0.209 ns/day, 114.796 hours/ns, 2.420 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 412.79 | 412.79 | 412.79 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14935 | 0.14935 | 0.14935 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28506 | 0.28506 | 0.28506 | 0.0 | 0.07 Other | | 0.04549 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220614 ave 220614 max 220614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220614 Ave neighs/atom = 55.1535 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.006301469987, Press = -0.562344398966599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13131.899 -13131.899 -13284.778 -13284.778 295.75432 295.75432 66687.37 66687.37 -315.01801 -315.01801 61000 -13134.06 -13134.06 -13284.159 -13284.159 290.37678 290.37678 66707.03 66707.03 -584.19229 -584.19229 Loop time of 424.79 on 1 procs for 1000 steps with 4000 atoms Performance: 0.203 ns/day, 117.997 hours/ns, 2.354 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 424.19 | 424.19 | 424.19 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2279 | 0.2279 | 0.2279 | 0.0 | 0.05 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.32569 | 0.32569 | 0.32569 | 0.0 | 0.08 Other | | 0.04528 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220762 ave 220762 max 220762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220762 Ave neighs/atom = 55.1905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.017884984349, Press = -0.408672497260917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13134.06 -13134.06 -13284.159 -13284.159 290.37678 290.37678 66707.03 66707.03 -584.19229 -584.19229 62000 -13130.081 -13130.081 -13285.346 -13285.346 300.37069 300.37069 66703.949 66703.949 -420.44237 -420.44237 Loop time of 326.843 on 1 procs for 1000 steps with 4000 atoms Performance: 0.264 ns/day, 90.790 hours/ns, 3.060 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 326.53 | 326.53 | 326.53 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10587 | 0.10587 | 0.10587 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18219 | 0.18219 | 0.18219 | 0.0 | 0.06 Other | | 0.02478 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220680 ave 220680 max 220680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220680 Ave neighs/atom = 55.17 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.051407544565, Press = -0.204824677012774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13130.081 -13130.081 -13285.346 -13285.346 300.37069 300.37069 66703.949 66703.949 -420.44237 -420.44237 63000 -13136.106 -13136.106 -13286.104 -13286.104 290.18088 290.18088 66672.73 66672.73 -151.70116 -151.70116 Loop time of 407.732 on 1 procs for 1000 steps with 4000 atoms Performance: 0.212 ns/day, 113.259 hours/ns, 2.453 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 407.26 | 407.26 | 407.26 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.186 | 0.186 | 0.186 | 0.0 | 0.05 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.24257 | 0.24257 | 0.24257 | 0.0 | 0.06 Other | | 0.04456 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220564 ave 220564 max 220564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220564 Ave neighs/atom = 55.141 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 66662.2587567118 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0