# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.956557989120483*${_u_distance} variable latticeconst_converted equal 4.956557989120483*1 lattice fcc ${latticeconst_converted} lattice fcc 4.95655798912048 Lattice spacing in x,y,z = 4.95656 4.95656 4.95656 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (49.5656 49.5656 49.5656) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000444889 secs variable mass_converted equal 207.2*${_u_mass} variable mass_converted equal 207.2*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Pb__MO_534638645497_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) pair_coeff * * Pb mass 1 ${mass_converted} mass 1 207.2 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 121770.075324551 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 121770.075324551/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 121770.075324551/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 121770.075324551/(1*1*${_u_distance}) variable V0_metal equal 121770.075324551/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 121770.075324551*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 121770.075324551 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.2073 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7522.0301 -7522.0301 -7673.5626 -7673.5626 293.15 293.15 121770.08 121770.08 1329.1716 1329.1716 1000 -7350.8293 -7350.8293 -7502.5232 -7502.5232 293.46216 293.46216 123781.69 123781.69 296.80639 296.80639 Loop time of 15.487 on 1 procs for 1000 steps with 4000 atoms Performance: 5.579 ns/day, 4.302 hours/ns, 64.570 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.221 | 15.221 | 15.221 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070268 | 0.070268 | 0.070268 | 0.0 | 0.45 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.15512 | 0.15512 | 0.15512 | 0.0 | 1.00 Other | | 0.04087 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7350.8293 -7350.8293 -7502.5232 -7502.5232 293.46216 293.46216 123781.69 123781.69 296.80639 296.80639 2000 -7376.9324 -7376.9324 -7523.277 -7523.277 283.11352 283.11352 123795.74 123795.74 -540.94865 -540.94865 Loop time of 16.494 on 1 procs for 1000 steps with 4000 atoms Performance: 5.238 ns/day, 4.582 hours/ns, 60.628 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.13 | 16.13 | 16.13 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090159 | 0.090159 | 0.090159 | 0.0 | 0.55 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.25349 | 0.25349 | 0.25349 | 0.0 | 1.54 Other | | 0.0206 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8170 ave 8170 max 8170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559692 ave 559692 max 559692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559692 Ave neighs/atom = 139.923 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7376.9324 -7376.9324 -7523.277 -7523.277 283.11352 283.11352 123795.74 123795.74 -540.94865 -540.94865 3000 -7366.0844 -7366.0844 -7512.5797 -7512.5797 283.40509 283.40509 123675.47 123675.47 258.77547 258.77547 Loop time of 14.8354 on 1 procs for 1000 steps with 4000 atoms Performance: 5.824 ns/day, 4.121 hours/ns, 67.406 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.492 | 14.492 | 14.492 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089867 | 0.089867 | 0.089867 | 0.0 | 0.61 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23342 | 0.23342 | 0.23342 | 0.0 | 1.57 Other | | 0.02033 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8151 ave 8151 max 8151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559474 ave 559474 max 559474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559474 Ave neighs/atom = 139.869 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7366.0844 -7366.0844 -7512.5797 -7512.5797 283.40509 283.40509 123675.47 123675.47 258.77547 258.77547 4000 -7362.6107 -7362.6107 -7519.8679 -7519.8679 304.22468 304.22468 123630.58 123630.58 239.36025 239.36025 Loop time of 13.8415 on 1 procs for 1000 steps with 4000 atoms Performance: 6.242 ns/day, 3.845 hours/ns, 72.246 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.578 | 13.578 | 13.578 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089572 | 0.089572 | 0.089572 | 0.0 | 0.65 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.15283 | 0.15283 | 0.15283 | 0.0 | 1.10 Other | | 0.02063 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8161 ave 8161 max 8161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559660 ave 559660 max 559660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559660 Ave neighs/atom = 139.915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7362.6107 -7362.6107 -7519.8679 -7519.8679 304.22468 304.22468 123630.58 123630.58 239.36025 239.36025 5000 -7363.5605 -7363.5605 -7517.6223 -7517.6223 298.04303 298.04303 123678.85 123678.85 134.5313 134.5313 Loop time of 15.619 on 1 procs for 1000 steps with 4000 atoms Performance: 5.532 ns/day, 4.339 hours/ns, 64.024 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.215 | 15.215 | 15.215 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090258 | 0.090258 | 0.090258 | 0.0 | 0.58 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2735 | 0.2735 | 0.2735 | 0.0 | 1.75 Other | | 0.04073 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8168 ave 8168 max 8168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559568 ave 559568 max 559568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559568 Ave neighs/atom = 139.892 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 299.273819791946, Press = -102.098491995759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7363.5605 -7363.5605 -7517.6223 -7517.6223 298.04303 298.04303 123678.85 123678.85 134.5313 134.5313 6000 -7370.6677 -7370.6677 -7521.1008 -7521.1008 291.02309 291.02309 123738.64 123738.64 -221.07059 -221.07059 Loop time of 13.5485 on 1 procs for 1000 steps with 4000 atoms Performance: 6.377 ns/day, 3.763 hours/ns, 73.809 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.261 | 13.261 | 13.261 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069478 | 0.069478 | 0.069478 | 0.0 | 0.51 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19802 | 0.19802 | 0.19802 | 0.0 | 1.46 Other | | 0.02033 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8154 ave 8154 max 8154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559698 ave 559698 max 559698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559698 Ave neighs/atom = 139.924 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.804776154675, Press = -11.439577396157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7370.6677 -7370.6677 -7521.1008 -7521.1008 291.02309 291.02309 123738.64 123738.64 -221.07059 -221.07059 7000 -7365.9625 -7365.9625 -7520.0231 -7520.0231 298.0407 298.0407 123729.11 123729.11 -107.93361 -107.93361 Loop time of 13.7425 on 1 procs for 1000 steps with 4000 atoms Performance: 6.287 ns/day, 3.817 hours/ns, 72.767 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.452 | 13.452 | 13.452 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051655 | 0.051655 | 0.051655 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21804 | 0.21804 | 0.21804 | 0.0 | 1.59 Other | | 0.02051 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559578 ave 559578 max 559578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559578 Ave neighs/atom = 139.894 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.806506289381, Press = -4.30438191821993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7365.9625 -7365.9625 -7520.0231 -7520.0231 298.0407 298.0407 123729.11 123729.11 -107.93361 -107.93361 8000 -7365.1767 -7365.1767 -7514.5487 -7514.5487 288.97027 288.97027 123843.54 123843.54 -368.3158 -368.3158 Loop time of 16.0357 on 1 procs for 1000 steps with 4000 atoms Performance: 5.388 ns/day, 4.454 hours/ns, 62.361 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.747 | 15.747 | 15.747 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049804 | 0.049804 | 0.049804 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1981 | 0.1981 | 0.1981 | 0.0 | 1.24 Other | | 0.04029 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8157 ave 8157 max 8157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559546 ave 559546 max 559546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559546 Ave neighs/atom = 139.887 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.526303772819, Press = 2.83379989158407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7365.1767 -7365.1767 -7514.5487 -7514.5487 288.97027 288.97027 123843.54 123843.54 -368.3158 -368.3158 9000 -7365.2933 -7365.2933 -7516.4172 -7516.4172 292.35944 292.35944 123571.65 123571.65 501.74482 501.74482 Loop time of 13.2414 on 1 procs for 1000 steps with 4000 atoms Performance: 6.525 ns/day, 3.678 hours/ns, 75.521 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.857 | 12.857 | 12.857 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10995 | 0.10995 | 0.10995 | 0.0 | 0.83 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.23385 | 0.23385 | 0.23385 | 0.0 | 1.77 Other | | 0.04053 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8155 ave 8155 max 8155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559528 ave 559528 max 559528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559528 Ave neighs/atom = 139.882 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.361064241025, Press = 1.84013220399783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7365.2933 -7365.2933 -7516.4172 -7516.4172 292.35944 292.35944 123571.65 123571.65 501.74482 501.74482 10000 -7362.105 -7362.105 -7516.4242 -7516.4242 298.54107 298.54107 123488.78 123488.78 808.64778 808.64778 Loop time of 14.2042 on 1 procs for 1000 steps with 4000 atoms Performance: 6.083 ns/day, 3.946 hours/ns, 70.402 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.885 | 13.885 | 13.885 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050281 | 0.050281 | 0.050281 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22781 | 0.22781 | 0.22781 | 0.0 | 1.60 Other | | 0.04066 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8158 ave 8158 max 8158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559748 ave 559748 max 559748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559748 Ave neighs/atom = 139.937 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.027214612075, Press = -2.26421415073001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7362.105 -7362.105 -7516.4242 -7516.4242 298.54107 298.54107 123488.78 123488.78 808.64778 808.64778 11000 -7366.6455 -7366.6455 -7518.5678 -7518.5678 293.90393 293.90393 123654.7 123654.7 157.7666 157.7666 Loop time of 15.5811 on 1 procs for 1000 steps with 4000 atoms Performance: 5.545 ns/day, 4.328 hours/ns, 64.180 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.241 | 15.241 | 15.241 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10077 | 0.10077 | 0.10077 | 0.0 | 0.65 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.21879 | 0.21879 | 0.21879 | 0.0 | 1.40 Other | | 0.02071 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184 ave 8184 max 8184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559776 ave 559776 max 559776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559776 Ave neighs/atom = 139.944 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.205869865632, Press = -2.01228920100615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7366.6455 -7366.6455 -7518.5678 -7518.5678 293.90393 293.90393 123654.7 123654.7 157.7666 157.7666 12000 -7361.8387 -7361.8387 -7514.9608 -7514.9608 296.22507 296.22507 123808.62 123808.62 -223.86024 -223.86024 Loop time of 14.7212 on 1 procs for 1000 steps with 4000 atoms Performance: 5.869 ns/day, 4.089 hours/ns, 67.929 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.411 | 14.411 | 14.411 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050463 | 0.050463 | 0.050463 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2392 | 0.2392 | 0.2392 | 0.0 | 1.62 Other | | 0.02043 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559612 ave 559612 max 559612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559612 Ave neighs/atom = 139.903 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.375731927799, Press = -1.96432811583638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7361.8387 -7361.8387 -7514.9608 -7514.9608 296.22507 296.22507 123808.62 123808.62 -223.86024 -223.86024 13000 -7365.9165 -7365.9165 -7515.6997 -7515.6997 289.76572 289.76572 123748.52 123748.52 -68.359507 -68.359507 Loop time of 12.4204 on 1 procs for 1000 steps with 4000 atoms Performance: 6.956 ns/day, 3.450 hours/ns, 80.513 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.099 | 12.099 | 12.099 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070628 | 0.070628 | 0.070628 | 0.0 | 0.57 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.2103 | 0.2103 | 0.2103 | 0.0 | 1.69 Other | | 0.04057 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559566 ave 559566 max 559566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559566 Ave neighs/atom = 139.892 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.573662491489, Press = -0.907940704032736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7365.9165 -7365.9165 -7515.6997 -7515.6997 289.76572 289.76572 123748.52 123748.52 -68.359507 -68.359507 14000 -7363.1231 -7363.1231 -7513.1584 -7513.1584 290.25343 290.25343 123816.27 123816.27 -200.01735 -200.01735 Loop time of 12.3296 on 1 procs for 1000 steps with 4000 atoms Performance: 7.008 ns/day, 3.425 hours/ns, 81.105 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.04 | 12.04 | 12.04 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069918 | 0.069918 | 0.069918 | 0.0 | 0.57 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.17953 | 0.17953 | 0.17953 | 0.0 | 1.46 Other | | 0.0406 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8149 ave 8149 max 8149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559632 ave 559632 max 559632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559632 Ave neighs/atom = 139.908 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.698803321514, Press = -0.672795454827102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7363.1231 -7363.1231 -7513.1584 -7513.1584 290.25343 290.25343 123816.27 123816.27 -200.01735 -200.01735 15000 -7366.7963 -7366.7963 -7517.3127 -7517.3127 291.18414 291.18414 123850.22 123850.22 -469.38892 -469.38892 Loop time of 14.2878 on 1 procs for 1000 steps with 4000 atoms Performance: 6.047 ns/day, 3.969 hours/ns, 69.990 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.939 | 13.939 | 13.939 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069943 | 0.069943 | 0.069943 | 0.0 | 0.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23874 | 0.23874 | 0.23874 | 0.0 | 1.67 Other | | 0.04046 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8148 ave 8148 max 8148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559578 ave 559578 max 559578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559578 Ave neighs/atom = 139.894 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.668845908518, Press = 0.540489602531419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7366.7963 -7366.7963 -7517.3127 -7517.3127 291.18414 291.18414 123850.22 123850.22 -469.38892 -469.38892 16000 -7362.3186 -7362.3186 -7515.0544 -7515.0544 295.47768 295.47768 123744.98 123744.98 -17.365778 -17.365778 Loop time of 13.6384 on 1 procs for 1000 steps with 4000 atoms Performance: 6.335 ns/day, 3.788 hours/ns, 73.323 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.37 | 13.37 | 13.37 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049512 | 0.049512 | 0.049512 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.19827 | 0.19827 | 0.19827 | 0.0 | 1.45 Other | | 0.02034 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8155 ave 8155 max 8155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559478 ave 559478 max 559478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559478 Ave neighs/atom = 139.869 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.772201973905, Press = 1.62658914678808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7362.3186 -7362.3186 -7515.0544 -7515.0544 295.47768 295.47768 123744.98 123744.98 -17.365778 -17.365778 17000 -7367.5054 -7367.5054 -7518.4586 -7518.4586 292.02912 292.02912 123577.83 123577.83 402.8554 402.8554 Loop time of 13.328 on 1 procs for 1000 steps with 4000 atoms Performance: 6.483 ns/day, 3.702 hours/ns, 75.030 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.001 | 13.001 | 13.001 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079726 | 0.079726 | 0.079726 | 0.0 | 0.60 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.207 | 0.207 | 0.207 | 0.0 | 1.55 Other | | 0.04032 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8169 ave 8169 max 8169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559454 ave 559454 max 559454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559454 Ave neighs/atom = 139.863 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.822068603535, Press = 0.120311565462309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7367.5054 -7367.5054 -7518.4586 -7518.4586 292.02912 292.02912 123577.83 123577.83 402.8554 402.8554 18000 -7363.4904 -7363.4904 -7516.2276 -7516.2276 295.48051 295.48051 123639.43 123639.43 302.24738 302.24738 Loop time of 11.716 on 1 procs for 1000 steps with 4000 atoms Performance: 7.375 ns/day, 3.254 hours/ns, 85.353 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.447 | 11.447 | 11.447 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05041 | 0.05041 | 0.05041 | 0.0 | 0.43 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.19859 | 0.19859 | 0.19859 | 0.0 | 1.70 Other | | 0.02047 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559604 ave 559604 max 559604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559604 Ave neighs/atom = 139.901 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.823198027187, Press = -0.47514520397894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7363.4904 -7363.4904 -7516.2276 -7516.2276 295.48051 295.48051 123639.43 123639.43 302.24738 302.24738 19000 -7369.4258 -7369.4258 -7521.7677 -7521.7677 294.7158 294.7158 123581.63 123581.63 285.20294 285.20294 Loop time of 11.3778 on 1 procs for 1000 steps with 4000 atoms Performance: 7.594 ns/day, 3.160 hours/ns, 87.891 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.145 | 11.145 | 11.145 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051522 | 0.051522 | 0.051522 | 0.0 | 0.45 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.16067 | 0.16067 | 0.16067 | 0.0 | 1.41 Other | | 0.02067 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8171 ave 8171 max 8171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559682 ave 559682 max 559682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559682 Ave neighs/atom = 139.921 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.73524437082, Press = -0.976230130647774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7369.4258 -7369.4258 -7521.7677 -7521.7677 294.7158 294.7158 123581.63 123581.63 285.20294 285.20294 20000 -7365.1146 -7365.1146 -7516.1997 -7516.1997 292.28427 292.28427 123780.03 123780.03 -190.83164 -190.83164 Loop time of 10.5627 on 1 procs for 1000 steps with 4000 atoms Performance: 8.180 ns/day, 2.934 hours/ns, 94.673 timesteps/s 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.329 | 10.329 | 10.329 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050464 | 0.050464 | 0.050464 | 0.0 | 0.48 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.1632 | 0.1632 | 0.1632 | 0.0 | 1.55 Other | | 0.02035 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559652 ave 559652 max 559652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559652 Ave neighs/atom = 139.913 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.620780085478, Press = -0.808113923223205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7365.1146 -7365.1146 -7516.1997 -7516.1997 292.28427 292.28427 123780.03 123780.03 -190.83164 -190.83164 21000 -7367.3152 -7367.3152 -7515.6663 -7515.6663 286.99534 286.99534 123810.67 123810.67 -297.27374 -297.27374 Loop time of 9.97732 on 1 procs for 1000 steps with 4000 atoms Performance: 8.660 ns/day, 2.771 hours/ns, 100.227 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7559 | 9.7559 | 9.7559 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047868 | 0.047868 | 0.047868 | 0.0 | 0.48 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15376 | 0.15376 | 0.15376 | 0.0 | 1.54 Other | | 0.01981 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8165 ave 8165 max 8165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559496 ave 559496 max 559496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559496 Ave neighs/atom = 139.874 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.641447877736, Press = -0.64163760276819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7367.3152 -7367.3152 -7515.6663 -7515.6663 286.99534 286.99534 123810.67 123810.67 -297.27374 -297.27374 22000 -7367.8955 -7367.8955 -7517.7555 -7517.7555 289.9143 289.9143 123583.21 123583.21 404.84852 404.84852 Loop time of 9.95036 on 1 procs for 1000 steps with 4000 atoms Performance: 8.683 ns/day, 2.764 hours/ns, 100.499 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7285 | 9.7285 | 9.7285 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048048 | 0.048048 | 0.048048 | 0.0 | 0.48 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.1541 | 0.1541 | 0.1541 | 0.0 | 1.55 Other | | 0.01968 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8173 ave 8173 max 8173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559494 ave 559494 max 559494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559494 Ave neighs/atom = 139.874 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.615825846898, Press = -0.0489838541228217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7367.8955 -7367.8955 -7517.7555 -7517.7555 289.9143 289.9143 123583.21 123583.21 404.84852 404.84852 23000 -7369.8179 -7369.8179 -7521.0086 -7521.0086 292.48874 292.48874 123610.82 123610.82 208.95078 208.95078 Loop time of 10.0691 on 1 procs for 1000 steps with 4000 atoms Performance: 8.581 ns/day, 2.797 hours/ns, 99.313 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8459 | 9.8459 | 9.8459 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048893 | 0.048893 | 0.048893 | 0.0 | 0.49 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15449 | 0.15449 | 0.15449 | 0.0 | 1.53 Other | | 0.01978 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559614 ave 559614 max 559614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559614 Ave neighs/atom = 139.904 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.605598777411, Press = -0.979802611138594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7369.8179 -7369.8179 -7521.0086 -7521.0086 292.48874 292.48874 123610.82 123610.82 208.95078 208.95078 24000 -7366.2894 -7366.2894 -7518.0754 -7518.0754 293.64032 293.64032 123799.18 123799.18 -317.9707 -317.9707 Loop time of 10.0986 on 1 procs for 1000 steps with 4000 atoms Performance: 8.556 ns/day, 2.805 hours/ns, 99.024 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8731 | 9.8731 | 9.8731 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049053 | 0.049053 | 0.049053 | 0.0 | 0.49 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15638 | 0.15638 | 0.15638 | 0.0 | 1.55 Other | | 0.02001 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172 ave 8172 max 8172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559552 ave 559552 max 559552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559552 Ave neighs/atom = 139.888 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.574750567089, Press = -1.52476838901345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7366.2894 -7366.2894 -7518.0754 -7518.0754 293.64032 293.64032 123799.18 123799.18 -317.9707 -317.9707 25000 -7366.8062 -7366.8062 -7519.2861 -7519.2861 294.98283 294.98283 123912.29 123912.29 -719.38811 -719.38811 Loop time of 10.054 on 1 procs for 1000 steps with 4000 atoms Performance: 8.594 ns/day, 2.793 hours/ns, 99.463 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8304 | 9.8304 | 9.8304 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048287 | 0.048287 | 0.048287 | 0.0 | 0.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15541 | 0.15541 | 0.15541 | 0.0 | 1.55 Other | | 0.01992 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8168 ave 8168 max 8168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559578 ave 559578 max 559578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559578 Ave neighs/atom = 139.894 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.606469354568, Press = -0.665271312494208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7366.8062 -7366.8062 -7519.2861 -7519.2861 294.98283 294.98283 123912.29 123912.29 -719.38811 -719.38811 26000 -7364.9212 -7364.9212 -7515.7277 -7515.7277 291.74527 291.74527 123793.39 123793.39 -215.66329 -215.66329 Loop time of 11.5592 on 1 procs for 1000 steps with 4000 atoms Performance: 7.475 ns/day, 3.211 hours/ns, 86.511 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.29 | 11.29 | 11.29 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049906 | 0.049906 | 0.049906 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19897 | 0.19897 | 0.19897 | 0.0 | 1.72 Other | | 0.0203 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185 ave 8185 max 8185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559366 ave 559366 max 559366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559366 Ave neighs/atom = 139.841 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.548794197986, Press = 0.494852066644883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7364.9212 -7364.9212 -7515.7277 -7515.7277 291.74527 291.74527 123793.39 123793.39 -215.66329 -215.66329 27000 -7365.5223 -7365.5223 -7518.9873 -7518.9873 296.88834 296.88834 123644.36 123644.36 177.56368 177.56368 Loop time of 13.6771 on 1 procs for 1000 steps with 4000 atoms Performance: 6.317 ns/day, 3.799 hours/ns, 73.115 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.349 | 13.349 | 13.349 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050302 | 0.050302 | 0.050302 | 0.0 | 0.37 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23743 | 0.23743 | 0.23743 | 0.0 | 1.74 Other | | 0.04041 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172 ave 8172 max 8172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559504 ave 559504 max 559504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559504 Ave neighs/atom = 139.876 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.587400182444, Press = 0.437854603854694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7365.5223 -7365.5223 -7518.9873 -7518.9873 296.88834 296.88834 123644.36 123644.36 177.56368 177.56368 28000 -7363.3997 -7363.3997 -7516.1861 -7516.1861 295.57548 295.57548 123684.03 123684.03 145.08114 145.08114 Loop time of 14.9368 on 1 procs for 1000 steps with 4000 atoms Performance: 5.784 ns/day, 4.149 hours/ns, 66.949 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.616 | 14.616 | 14.616 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11121 | 0.11121 | 0.11121 | 0.0 | 0.74 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18869 | 0.18869 | 0.18869 | 0.0 | 1.26 Other | | 0.02045 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8150 ave 8150 max 8150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559660 ave 559660 max 559660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559660 Ave neighs/atom = 139.915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.529486224001, Press = 0.106417047358701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7363.3997 -7363.3997 -7516.1861 -7516.1861 295.57548 295.57548 123684.03 123684.03 145.08114 145.08114 29000 -7364.1825 -7364.1825 -7517.8462 -7517.8462 297.273 297.273 123662.69 123662.69 169.78494 169.78494 Loop time of 14.2473 on 1 procs for 1000 steps with 4000 atoms Performance: 6.064 ns/day, 3.958 hours/ns, 70.189 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.917 | 13.917 | 13.917 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050529 | 0.050529 | 0.050529 | 0.0 | 0.35 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23918 | 0.23918 | 0.23918 | 0.0 | 1.68 Other | | 0.04063 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559494 ave 559494 max 559494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559494 Ave neighs/atom = 139.874 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.514246774098, Press = -0.3590954396546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7364.1825 -7364.1825 -7517.8462 -7517.8462 297.273 297.273 123662.69 123662.69 169.78494 169.78494 30000 -7372.799 -7372.799 -7520.7369 -7520.7369 286.19599 286.19599 123641.14 123641.14 79.607217 79.607217 Loop time of 15.3581 on 1 procs for 1000 steps with 4000 atoms Performance: 5.626 ns/day, 4.266 hours/ns, 65.112 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.948 | 14.948 | 14.948 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070331 | 0.070331 | 0.070331 | 0.0 | 0.46 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27835 | 0.27835 | 0.27835 | 0.0 | 1.81 Other | | 0.06085 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8166 ave 8166 max 8166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559592 ave 559592 max 559592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559592 Ave neighs/atom = 139.898 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.483020822649, Press = -0.30028954325752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7372.799 -7372.799 -7520.7369 -7520.7369 286.19599 286.19599 123641.14 123641.14 79.607217 79.607217 31000 -7364.1461 -7364.1461 -7517.3746 -7517.3746 296.4308 296.4308 123626.37 123626.37 300.89031 300.89031 Loop time of 13.5489 on 1 procs for 1000 steps with 4000 atoms Performance: 6.377 ns/day, 3.764 hours/ns, 73.807 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.22 | 13.22 | 13.22 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050107 | 0.050107 | 0.050107 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25846 | 0.25846 | 0.25846 | 0.0 | 1.91 Other | | 0.02043 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8178 ave 8178 max 8178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559616 ave 559616 max 559616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559616 Ave neighs/atom = 139.904 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.429645707284, Press = -0.3411691937147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7364.1461 -7364.1461 -7517.3746 -7517.3746 296.4308 296.4308 123626.37 123626.37 300.89031 300.89031 32000 -7362.4456 -7362.4456 -7515.1775 -7515.1775 295.4703 295.4703 123736.59 123736.59 2.2040992 2.2040992 Loop time of 13.7442 on 1 procs for 1000 steps with 4000 atoms Performance: 6.286 ns/day, 3.818 hours/ns, 72.758 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.45 | 13.45 | 13.45 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051215 | 0.051215 | 0.051215 | 0.0 | 0.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.2029 | 0.2029 | 0.2029 | 0.0 | 1.48 Other | | 0.0405 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176 ave 8176 max 8176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559524 ave 559524 max 559524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559524 Ave neighs/atom = 139.881 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.481006917498, Press = -0.506469272002231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7362.4456 -7362.4456 -7515.1775 -7515.1775 295.4703 295.4703 123736.59 123736.59 2.2040992 2.2040992 33000 -7368.1506 -7368.1506 -7519.046 -7519.046 291.91737 291.91737 123686.08 123686.08 17.657681 17.657681 Loop time of 14.9175 on 1 procs for 1000 steps with 4000 atoms Performance: 5.792 ns/day, 4.144 hours/ns, 67.036 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.417 | 14.417 | 14.417 | 0.0 | 96.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17083 | 0.17083 | 0.17083 | 0.0 | 1.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30962 | 0.30962 | 0.30962 | 0.0 | 2.08 Other | | 0.02035 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559606 ave 559606 max 559606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559606 Ave neighs/atom = 139.901 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.499777895977, Press = -0.0398051847223713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7368.1506 -7368.1506 -7519.046 -7519.046 291.91737 291.91737 123686.08 123686.08 17.657681 17.657681 34000 -7366.6736 -7366.6736 -7519.8737 -7519.8737 296.37593 296.37593 123546.69 123546.69 480.50914 480.50914 Loop time of 15.255 on 1 procs for 1000 steps with 4000 atoms Performance: 5.664 ns/day, 4.238 hours/ns, 65.552 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.983 | 14.983 | 14.983 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074768 | 0.074768 | 0.074768 | 0.0 | 0.49 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.17712 | 0.17712 | 0.17712 | 0.0 | 1.16 Other | | 0.02037 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174 ave 8174 max 8174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559522 ave 559522 max 559522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559522 Ave neighs/atom = 139.881 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.442553641654, Press = -0.458857135594064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7366.6736 -7366.6736 -7519.8737 -7519.8737 296.37593 296.37593 123546.69 123546.69 480.50914 480.50914 35000 -7365.713 -7365.713 -7518.4972 -7518.4972 295.57148 295.57148 123638.66 123638.66 220.52329 220.52329 Loop time of 12.3599 on 1 procs for 1000 steps with 4000 atoms Performance: 6.990 ns/day, 3.433 hours/ns, 80.907 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.072 | 12.072 | 12.072 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069978 | 0.069978 | 0.069978 | 0.0 | 0.57 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19746 | 0.19746 | 0.19746 | 0.0 | 1.60 Other | | 0.02028 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174 ave 8174 max 8174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559756 ave 559756 max 559756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559756 Ave neighs/atom = 139.939 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.476732115554, Press = -0.649680931085868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7365.713 -7365.713 -7518.4972 -7518.4972 295.57148 295.57148 123638.66 123638.66 220.52329 220.52329 36000 -7363.2446 -7363.2446 -7514.9158 -7514.9158 293.41823 293.41823 123728.52 123728.52 23.27267 23.27267 Loop time of 14.4116 on 1 procs for 1000 steps with 4000 atoms Performance: 5.995 ns/day, 4.003 hours/ns, 69.388 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.063 | 14.063 | 14.063 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050177 | 0.050177 | 0.050177 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27752 | 0.27752 | 0.27752 | 0.0 | 1.93 Other | | 0.02046 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8166 ave 8166 max 8166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559642 ave 559642 max 559642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559642 Ave neighs/atom = 139.911 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.515553042385, Press = -0.891900618651453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7363.2446 -7363.2446 -7514.9158 -7514.9158 293.41823 293.41823 123728.52 123728.52 23.27267 23.27267 37000 -7366.8242 -7366.8242 -7514.7705 -7514.7705 286.21213 286.21213 123844.3 123844.3 -375.92914 -375.92914 Loop time of 15.2009 on 1 procs for 1000 steps with 4000 atoms Performance: 5.684 ns/day, 4.222 hours/ns, 65.786 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.852 | 14.852 | 14.852 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070223 | 0.070223 | 0.070223 | 0.0 | 0.46 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.23857 | 0.23857 | 0.23857 | 0.0 | 1.57 Other | | 0.04046 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8170 ave 8170 max 8170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559604 ave 559604 max 559604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559604 Ave neighs/atom = 139.901 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.505959703245, Press = -0.767676175784746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7366.8242 -7366.8242 -7514.7705 -7514.7705 286.21213 286.21213 123844.3 123844.3 -375.92914 -375.92914 38000 -7365.8633 -7365.8633 -7516.326 -7516.326 291.08031 291.08031 123949.24 123949.24 -763.21341 -763.21341 Loop time of 13.1227 on 1 procs for 1000 steps with 4000 atoms Performance: 6.584 ns/day, 3.645 hours/ns, 76.204 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.853 | 12.853 | 12.853 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050435 | 0.050435 | 0.050435 | 0.0 | 0.38 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17827 | 0.17827 | 0.17827 | 0.0 | 1.36 Other | | 0.04059 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8168 ave 8168 max 8168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559438 ave 559438 max 559438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559438 Ave neighs/atom = 139.859 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.499217976624, Press = -0.393033069302465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7365.8633 -7365.8633 -7516.326 -7516.326 291.08031 291.08031 123949.24 123949.24 -763.21341 -763.21341 39000 -7367.7031 -7367.7031 -7519.4202 -7519.4202 293.50703 293.50703 123938.98 123938.98 -828.67636 -828.67636 Loop time of 13.5849 on 1 procs for 1000 steps with 4000 atoms Performance: 6.360 ns/day, 3.774 hours/ns, 73.611 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.292 | 13.292 | 13.292 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090668 | 0.090668 | 0.090668 | 0.0 | 0.67 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.18121 | 0.18121 | 0.18121 | 0.0 | 1.33 Other | | 0.02112 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8162 ave 8162 max 8162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559368 ave 559368 max 559368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559368 Ave neighs/atom = 139.842 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.468166427255, Press = -0.0990432739670005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7367.7031 -7367.7031 -7519.4202 -7519.4202 293.50703 293.50703 123938.98 123938.98 -828.67636 -828.67636 40000 -7367.3141 -7367.3141 -7522.2792 -7522.2792 299.79046 299.79046 123810.96 123810.96 -462.00395 -462.00395 Loop time of 10.6106 on 1 procs for 1000 steps with 4000 atoms Performance: 8.143 ns/day, 2.947 hours/ns, 94.245 timesteps/s 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.36 | 10.36 | 10.36 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049945 | 0.049945 | 0.049945 | 0.0 | 0.47 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17998 | 0.17998 | 0.17998 | 0.0 | 1.70 Other | | 0.02044 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172 ave 8172 max 8172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559428 ave 559428 max 559428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559428 Ave neighs/atom = 139.857 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.489971202721, Press = -0.0569807325488073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7367.3141 -7367.3141 -7522.2792 -7522.2792 299.79046 299.79046 123810.96 123810.96 -462.00395 -462.00395 41000 -7362.9065 -7362.9065 -7515.9327 -7515.9327 296.03961 296.03961 123738.97 123738.97 -32.340969 -32.340969 Loop time of 11.1068 on 1 procs for 1000 steps with 4000 atoms Performance: 7.779 ns/day, 3.085 hours/ns, 90.035 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.877 | 10.877 | 10.877 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050632 | 0.050632 | 0.050632 | 0.0 | 0.46 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15894 | 0.15894 | 0.15894 | 0.0 | 1.43 Other | | 0.02049 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559362 ave 559362 max 559362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559362 Ave neighs/atom = 139.84 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.446413172656, Press = -0.208195322439125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7362.9065 -7362.9065 -7515.9327 -7515.9327 296.03961 296.03961 123738.97 123738.97 -32.340969 -32.340969 42000 -7367.9444 -7367.9444 -7518.0934 -7518.0934 290.47339 290.47339 123638.77 123638.77 210.10838 210.10838 Loop time of 10.9612 on 1 procs for 1000 steps with 4000 atoms Performance: 7.882 ns/day, 3.045 hours/ns, 91.231 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.713 | 10.713 | 10.713 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04926 | 0.04926 | 0.04926 | 0.0 | 0.45 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.17879 | 0.17879 | 0.17879 | 0.0 | 1.63 Other | | 0.02033 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8148 ave 8148 max 8148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559546 ave 559546 max 559546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559546 Ave neighs/atom = 139.887 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.459598445843, Press = -0.107693729369516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7367.9444 -7367.9444 -7518.0934 -7518.0934 290.47339 290.47339 123638.77 123638.77 210.10838 210.10838 43000 -7363.9894 -7363.9894 -7516.2222 -7516.2222 294.50462 294.50462 123693.23 123693.23 104.17724 104.17724 Loop time of 11.6406 on 1 procs for 1000 steps with 4000 atoms Performance: 7.422 ns/day, 3.233 hours/ns, 85.907 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.393 | 11.393 | 11.393 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049376 | 0.049376 | 0.049376 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.17815 | 0.17815 | 0.17815 | 0.0 | 1.53 Other | | 0.02034 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559616 ave 559616 max 559616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559616 Ave neighs/atom = 139.904 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.445017775191, Press = -0.620269549301002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7363.9894 -7363.9894 -7516.2222 -7516.2222 294.50462 294.50462 123693.23 123693.23 104.17724 104.17724 44000 -7363.9125 -7363.9125 -7517.5683 -7517.5683 297.25762 297.25762 123798.4 123798.4 -271.99253 -271.99253 Loop time of 11.4947 on 1 procs for 1000 steps with 4000 atoms Performance: 7.516 ns/day, 3.193 hours/ns, 86.996 timesteps/s 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.266 | 11.266 | 11.266 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049914 | 0.049914 | 0.049914 | 0.0 | 0.43 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.15831 | 0.15831 | 0.15831 | 0.0 | 1.38 Other | | 0.02021 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174 ave 8174 max 8174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559544 ave 559544 max 559544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559544 Ave neighs/atom = 139.886 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.506886075957, Press = -0.457861972476378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7363.9125 -7363.9125 -7517.5683 -7517.5683 297.25762 297.25762 123798.4 123798.4 -271.99253 -271.99253 45000 -7368.3392 -7368.3392 -7519.4852 -7519.4852 292.40215 292.40215 123794.84 123794.84 -344.44159 -344.44159 Loop time of 11.0821 on 1 procs for 1000 steps with 4000 atoms Performance: 7.796 ns/day, 3.078 hours/ns, 90.235 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.853 | 10.853 | 10.853 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049936 | 0.049936 | 0.049936 | 0.0 | 0.45 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15908 | 0.15908 | 0.15908 | 0.0 | 1.44 Other | | 0.02049 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8170 ave 8170 max 8170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559476 ave 559476 max 559476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559476 Ave neighs/atom = 139.869 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.510247771126, Press = -0.300768537150967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7368.3392 -7368.3392 -7519.4852 -7519.4852 292.40215 292.40215 123794.84 123794.84 -344.44159 -344.44159 46000 -7367.097 -7367.097 -7520.3686 -7520.3686 296.51432 296.51432 123909.86 123909.86 -739.0645 -739.0645 Loop time of 11.8318 on 1 procs for 1000 steps with 4000 atoms Performance: 7.302 ns/day, 3.287 hours/ns, 84.518 timesteps/s 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.583 | 11.583 | 11.583 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049534 | 0.049534 | 0.049534 | 0.0 | 0.42 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.00 Modify | 0.17848 | 0.17848 | 0.17848 | 0.0 | 1.51 Other | | 0.02028 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8164 ave 8164 max 8164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559486 ave 559486 max 559486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559486 Ave neighs/atom = 139.871 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.489330547932, Press = -0.15735049538485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7367.097 -7367.097 -7520.3686 -7520.3686 296.51432 296.51432 123909.86 123909.86 -739.0645 -739.0645 47000 -7361.6636 -7361.6636 -7513.3991 -7513.3991 293.54277 293.54277 123739.34 123739.34 58.602006 58.602006 Loop time of 10.9088 on 1 procs for 1000 steps with 4000 atoms Performance: 7.920 ns/day, 3.030 hours/ns, 91.669 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.661 | 10.661 | 10.661 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049765 | 0.049765 | 0.049765 | 0.0 | 0.46 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15735 | 0.15735 | 0.15735 | 0.0 | 1.44 Other | | 0.04035 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8177 ave 8177 max 8177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559370 ave 559370 max 559370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559370 Ave neighs/atom = 139.843 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.485854785543, Press = 0.229462844934096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7361.6636 -7361.6636 -7513.3991 -7513.3991 293.54277 293.54277 123739.34 123739.34 58.602006 58.602006 48000 -7366.185 -7366.185 -7519.5763 -7519.5763 296.74577 296.74577 123618.61 123618.61 244.35097 244.35097 Loop time of 11.669 on 1 procs for 1000 steps with 4000 atoms Performance: 7.404 ns/day, 3.241 hours/ns, 85.697 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.441 | 11.441 | 11.441 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049119 | 0.049119 | 0.049119 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15823 | 0.15823 | 0.15823 | 0.0 | 1.36 Other | | 0.0203 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8154 ave 8154 max 8154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559606 ave 559606 max 559606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559606 Ave neighs/atom = 139.901 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.500960500029, Press = -0.0452809856089674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7366.185 -7366.185 -7519.5763 -7519.5763 296.74577 296.74577 123618.61 123618.61 244.35097 244.35097 49000 -7365.0005 -7365.0005 -7517.8421 -7517.8421 295.68241 295.68241 123694.33 123694.33 48.493573 48.493573 Loop time of 10.8529 on 1 procs for 1000 steps with 4000 atoms Performance: 7.961 ns/day, 3.015 hours/ns, 92.141 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.625 | 10.625 | 10.625 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049635 | 0.049635 | 0.049635 | 0.0 | 0.46 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15844 | 0.15844 | 0.15844 | 0.0 | 1.46 Other | | 0.02027 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559704 ave 559704 max 559704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559704 Ave neighs/atom = 139.926 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.488992468022, Press = -0.277636073225076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7365.0005 -7365.0005 -7517.8421 -7517.8421 295.68241 295.68241 123694.33 123694.33 48.493573 48.493573 50000 -7369.369 -7369.369 -7516.2332 -7516.2332 284.11859 284.11859 123854.11 123854.11 -470.45031 -470.45031 Loop time of 10.9943 on 1 procs for 1000 steps with 4000 atoms Performance: 7.859 ns/day, 3.054 hours/ns, 90.956 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.745 | 10.745 | 10.745 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049506 | 0.049506 | 0.049506 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.17916 | 0.17916 | 0.17916 | 0.0 | 1.63 Other | | 0.02018 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8171 ave 8171 max 8171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559616 ave 559616 max 559616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559616 Ave neighs/atom = 139.904 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.508498657738, Press = -0.111294110838871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -7369.369 -7369.369 -7516.2332 -7516.2332 284.11859 284.11859 123854.11 123854.11 -470.45031 -470.45031 51000 -7361.9128 -7361.9128 -7514.8244 -7514.8244 295.81779 295.81779 123748.83 123748.83 -26.93534 -26.93534 Loop time of 11.8965 on 1 procs for 1000 steps with 4000 atoms Performance: 7.263 ns/day, 3.305 hours/ns, 84.058 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.585 | 11.585 | 11.585 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11093 | 0.11093 | 0.11093 | 0.0 | 0.93 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18046 | 0.18046 | 0.18046 | 0.0 | 1.52 Other | | 0.02037 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8154 ave 8154 max 8154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559370 ave 559370 max 559370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559370 Ave neighs/atom = 139.843 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.54439685736, Press = 0.200981235419706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -7361.9128 -7361.9128 -7514.8244 -7514.8244 295.81779 295.81779 123748.83 123748.83 -26.93534 -26.93534 52000 -7367.2976 -7367.2976 -7517.9687 -7517.9687 291.48341 291.48341 123573.84 123573.84 438.72732 438.72732 Loop time of 10.9402 on 1 procs for 1000 steps with 4000 atoms Performance: 7.897 ns/day, 3.039 hours/ns, 91.406 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.692 | 10.692 | 10.692 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049841 | 0.049841 | 0.049841 | 0.0 | 0.46 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.17858 | 0.17858 | 0.17858 | 0.0 | 1.63 Other | | 0.02027 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8168 ave 8168 max 8168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559656 ave 559656 max 559656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559656 Ave neighs/atom = 139.914 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.555195475249, Press = -0.0158447284241084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -7367.2976 -7367.2976 -7517.9687 -7517.9687 291.48341 291.48341 123573.84 123573.84 438.72732 438.72732 53000 -7367.2049 -7367.2049 -7517.2374 -7517.2374 290.24807 290.24807 123471.33 123471.33 789.56945 789.56945 Loop time of 10.325 on 1 procs for 1000 steps with 4000 atoms Performance: 8.368 ns/day, 2.868 hours/ns, 96.853 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.097 | 10.097 | 10.097 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04913 | 0.04913 | 0.04913 | 0.0 | 0.48 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15816 | 0.15816 | 0.15816 | 0.0 | 1.53 Other | | 0.02023 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167 ave 8167 max 8167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559820 ave 559820 max 559820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559820 Ave neighs/atom = 139.955 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.528979694393, Press = -0.357503426093037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -7367.2049 -7367.2049 -7517.2374 -7517.2374 290.24807 290.24807 123471.33 123471.33 789.56945 789.56945 54000 -7367.7688 -7367.7688 -7517.715 -7517.715 290.08113 290.08113 123685.74 123685.74 67.217565 67.217565 Loop time of 10.4008 on 1 procs for 1000 steps with 4000 atoms Performance: 8.307 ns/day, 2.889 hours/ns, 96.147 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.171 | 10.171 | 10.171 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049314 | 0.049314 | 0.049314 | 0.0 | 0.47 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.15961 | 0.15961 | 0.15961 | 0.0 | 1.53 Other | | 0.02095 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185 ave 8185 max 8185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559720 ave 559720 max 559720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559720 Ave neighs/atom = 139.93 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.534999288718, Press = -0.375273786351732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -7367.7688 -7367.7688 -7517.715 -7517.715 290.08113 290.08113 123685.74 123685.74 67.217565 67.217565 55000 -7369.4651 -7369.4651 -7518.4374 -7518.4374 288.19694 288.19694 123677.5 123677.5 60.813086 60.813086 Loop time of 10.3038 on 1 procs for 1000 steps with 4000 atoms Performance: 8.385 ns/day, 2.862 hours/ns, 97.052 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.076 | 10.076 | 10.076 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049234 | 0.049234 | 0.049234 | 0.0 | 0.48 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.15813 | 0.15813 | 0.15813 | 0.0 | 1.53 Other | | 0.02053 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176 ave 8176 max 8176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559616 ave 559616 max 559616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559616 Ave neighs/atom = 139.904 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.528268596874, Press = -0.177301372105319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -7369.4651 -7369.4651 -7518.4374 -7518.4374 288.19694 288.19694 123677.5 123677.5 60.813086 60.813086 56000 -7362.3238 -7362.3238 -7519.2349 -7519.2349 303.55521 303.55521 123696.05 123696.05 50.962452 50.962452 Loop time of 10.7491 on 1 procs for 1000 steps with 4000 atoms Performance: 8.038 ns/day, 2.986 hours/ns, 93.031 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.512 | 10.512 | 10.512 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052189 | 0.052189 | 0.052189 | 0.0 | 0.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16391 | 0.16391 | 0.16391 | 0.0 | 1.52 Other | | 0.021 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559492 ave 559492 max 559492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559492 Ave neighs/atom = 139.873 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.561076536777, Press = -0.184373505955705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -7362.3238 -7362.3238 -7519.2349 -7519.2349 303.55521 303.55521 123696.05 123696.05 50.962452 50.962452 57000 -7366.2339 -7366.2339 -7517.8485 -7517.8485 293.30877 293.30877 123767.58 123767.58 -188.61773 -188.61773 Loop time of 12.5848 on 1 procs for 1000 steps with 4000 atoms Performance: 6.865 ns/day, 3.496 hours/ns, 79.461 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.281 | 12.281 | 12.281 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053861 | 0.053861 | 0.053861 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20657 | 0.20657 | 0.20657 | 0.0 | 1.64 Other | | 0.04374 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8166 ave 8166 max 8166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559532 ave 559532 max 559532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559532 Ave neighs/atom = 139.883 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.567077175754, Press = -0.361591618269044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -7366.2339 -7366.2339 -7517.8485 -7517.8485 293.30877 293.30877 123767.58 123767.58 -188.61773 -188.61773 58000 -7370.1972 -7370.1972 -7519.2289 -7519.2289 288.31198 288.31198 123755.15 123755.15 -230.2611 -230.2611 Loop time of 11.6136 on 1 procs for 1000 steps with 4000 atoms Performance: 7.440 ns/day, 3.226 hours/ns, 86.106 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.352 | 11.352 | 11.352 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057447 | 0.057447 | 0.057447 | 0.0 | 0.49 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1811 | 0.1811 | 0.1811 | 0.0 | 1.56 Other | | 0.0233 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8170 ave 8170 max 8170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559468 ave 559468 max 559468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559468 Ave neighs/atom = 139.867 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.585233039811, Press = -0.196811515084784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -7370.1972 -7370.1972 -7519.2289 -7519.2289 288.31198 288.31198 123755.15 123755.15 -230.2611 -230.2611 59000 -7365.4256 -7365.4256 -7517.3248 -7517.3248 293.85919 293.85919 123732.38 123732.38 -60.667725 -60.667725 Loop time of 10.4958 on 1 procs for 1000 steps with 4000 atoms Performance: 8.232 ns/day, 2.915 hours/ns, 95.276 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.265 | 10.265 | 10.265 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050355 | 0.050355 | 0.050355 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15945 | 0.15945 | 0.15945 | 0.0 | 1.52 Other | | 0.02063 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8140 ave 8140 max 8140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559546 ave 559546 max 559546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559546 Ave neighs/atom = 139.887 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.571043038116, Press = -0.257571454503834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -7365.4256 -7365.4256 -7517.3248 -7517.3248 293.85919 293.85919 123732.38 123732.38 -60.667725 -60.667725 60000 -7359.8916 -7359.8916 -7515.9518 -7515.9518 301.90914 301.90914 123881.09 123881.09 -451.52213 -451.52213 Loop time of 10.2772 on 1 procs for 1000 steps with 4000 atoms Performance: 8.407 ns/day, 2.855 hours/ns, 97.303 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.049 | 10.049 | 10.049 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049876 | 0.049876 | 0.049876 | 0.0 | 0.49 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15809 | 0.15809 | 0.15809 | 0.0 | 1.54 Other | | 0.02029 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559606 ave 559606 max 559606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559606 Ave neighs/atom = 139.901 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.557522764824, Press = -0.402082517395515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -7359.8916 -7359.8916 -7515.9518 -7515.9518 301.90914 301.90914 123881.09 123881.09 -451.52213 -451.52213 61000 -7367.2254 -7367.2254 -7518.3483 -7518.3483 292.35757 292.35757 123948.22 123948.22 -799.92282 -799.92282 Loop time of 10.3426 on 1 procs for 1000 steps with 4000 atoms Performance: 8.354 ns/day, 2.873 hours/ns, 96.688 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.114 | 10.114 | 10.114 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04972 | 0.04972 | 0.04972 | 0.0 | 0.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15789 | 0.15789 | 0.15789 | 0.0 | 1.53 Other | | 0.02048 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8160 ave 8160 max 8160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559512 ave 559512 max 559512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559512 Ave neighs/atom = 139.878 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.560058738436, Press = -0.141632147599602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -7367.2254 -7367.2254 -7518.3483 -7518.3483 292.35757 292.35757 123948.22 123948.22 -799.92282 -799.92282 62000 -7368.2559 -7368.2559 -7519.7257 -7519.7257 293.02864 293.02864 123732.38 123732.38 -147.66285 -147.66285 Loop time of 10.3582 on 1 procs for 1000 steps with 4000 atoms Performance: 8.341 ns/day, 2.877 hours/ns, 96.542 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.13 | 10.13 | 10.13 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049538 | 0.049538 | 0.049538 | 0.0 | 0.48 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15864 | 0.15864 | 0.15864 | 0.0 | 1.53 Other | | 0.02039 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8173 ave 8173 max 8173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559480 ave 559480 max 559480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559480 Ave neighs/atom = 139.87 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.518061945964, Press = -0.0179170149038691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -7368.2559 -7368.2559 -7519.7257 -7519.7257 293.02864 293.02864 123732.38 123732.38 -147.66285 -147.66285 63000 -7364.1484 -7364.1484 -7515.6975 -7515.6975 293.18194 293.18194 123679.04 123679.04 179.46558 179.46558 Loop time of 10.3423 on 1 procs for 1000 steps with 4000 atoms Performance: 8.354 ns/day, 2.873 hours/ns, 96.690 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.112 | 10.112 | 10.112 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049671 | 0.049671 | 0.049671 | 0.0 | 0.48 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.15964 | 0.15964 | 0.15964 | 0.0 | 1.54 Other | | 0.02058 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167 ave 8167 max 8167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559500 ave 559500 max 559500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559500 Ave neighs/atom = 139.875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.507385307901, Press = -0.147927064570425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -7364.1484 -7364.1484 -7515.6975 -7515.6975 293.18194 293.18194 123679.04 123679.04 179.46558 179.46558 64000 -7362.633 -7362.633 -7515.8342 -7515.8342 296.37802 296.37802 123510.26 123510.26 752.46332 752.46332 Loop time of 10.3051 on 1 procs for 1000 steps with 4000 atoms Performance: 8.384 ns/day, 2.863 hours/ns, 97.039 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.078 | 10.078 | 10.078 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049261 | 0.049261 | 0.049261 | 0.0 | 0.48 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.15724 | 0.15724 | 0.15724 | 0.0 | 1.53 Other | | 0.02017 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184 ave 8184 max 8184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559564 ave 559564 max 559564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559564 Ave neighs/atom = 139.891 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.49614868674, Press = -0.251665036245879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -7362.633 -7362.633 -7515.8342 -7515.8342 296.37802 296.37802 123510.26 123510.26 752.46332 752.46332 65000 -7371.1617 -7371.1617 -7520.8138 -7520.8138 289.51218 289.51218 123628.97 123628.97 142.11705 142.11705 Loop time of 10.286 on 1 procs for 1000 steps with 4000 atoms Performance: 8.400 ns/day, 2.857 hours/ns, 97.219 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.06 | 10.06 | 10.06 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049093 | 0.049093 | 0.049093 | 0.0 | 0.48 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15718 | 0.15718 | 0.15718 | 0.0 | 1.53 Other | | 0.02015 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8165 ave 8165 max 8165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559694 ave 559694 max 559694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559694 Ave neighs/atom = 139.923 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.458848221282, Press = -0.641158486770024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -7371.1617 -7371.1617 -7520.8138 -7520.8138 289.51218 289.51218 123628.97 123628.97 142.11705 142.11705 66000 -7365.1288 -7365.1288 -7517.6294 -7517.6294 295.02287 295.02287 123797.26 123797.26 -277.07704 -277.07704 Loop time of 10.3363 on 1 procs for 1000 steps with 4000 atoms Performance: 8.359 ns/day, 2.871 hours/ns, 96.747 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.109 | 10.109 | 10.109 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049189 | 0.049189 | 0.049189 | 0.0 | 0.48 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.15781 | 0.15781 | 0.15781 | 0.0 | 1.53 Other | | 0.02021 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8157 ave 8157 max 8157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559720 ave 559720 max 559720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559720 Ave neighs/atom = 139.93 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.434545233302, Press = -0.295116825418519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -7365.1288 -7365.1288 -7517.6294 -7517.6294 295.02287 295.02287 123797.26 123797.26 -277.07704 -277.07704 67000 -7365.0656 -7365.0656 -7516.873 -7516.873 293.68162 293.68162 123791.47 123791.47 -250.72782 -250.72782 Loop time of 10.2944 on 1 procs for 1000 steps with 4000 atoms Performance: 8.393 ns/day, 2.860 hours/ns, 97.140 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.067 | 10.067 | 10.067 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049486 | 0.049486 | 0.049486 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15787 | 0.15787 | 0.15787 | 0.0 | 1.53 Other | | 0.02043 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8159 ave 8159 max 8159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559516 ave 559516 max 559516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559516 Ave neighs/atom = 139.879 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.449468369691, Press = -0.164269694950075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -7365.0656 -7365.0656 -7516.873 -7516.873 293.68162 293.68162 123791.47 123791.47 -250.72782 -250.72782 68000 -7367.9187 -7367.9187 -7518.7184 -7518.7184 291.73226 291.73226 123710.22 123710.22 -51.993538 -51.993538 Loop time of 10.3665 on 1 procs for 1000 steps with 4000 atoms Performance: 8.335 ns/day, 2.880 hours/ns, 96.464 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.138 | 10.138 | 10.138 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049703 | 0.049703 | 0.049703 | 0.0 | 0.48 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Modify | 0.15862 | 0.15862 | 0.15862 | 0.0 | 1.53 Other | | 0.02038 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8177 ave 8177 max 8177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559510 ave 559510 max 559510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559510 Ave neighs/atom = 139.877 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.427727760065, Press = -0.0265216536113567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -7367.9187 -7367.9187 -7518.7184 -7518.7184 291.73226 291.73226 123710.22 123710.22 -51.993538 -51.993538 69000 -7365.9289 -7365.9289 -7516.6649 -7516.6649 291.60887 291.60887 123551.68 123551.68 550.71268 550.71268 Loop time of 10.3391 on 1 procs for 1000 steps with 4000 atoms Performance: 8.357 ns/day, 2.872 hours/ns, 96.720 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.11 | 10.11 | 10.11 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049571 | 0.049571 | 0.049571 | 0.0 | 0.48 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.15921 | 0.15921 | 0.15921 | 0.0 | 1.54 Other | | 0.02045 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167 ave 8167 max 8167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559518 ave 559518 max 559518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559518 Ave neighs/atom = 139.88 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.424920973806, Press = 0.245476645039916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -7365.9289 -7365.9289 -7516.6649 -7516.6649 291.60887 291.60887 123551.68 123551.68 550.71268 550.71268 70000 -7364.444 -7364.444 -7516.9376 -7516.9376 295.00915 295.00915 123517.9 123517.9 669.36539 669.36539 Loop time of 10.4108 on 1 procs for 1000 steps with 4000 atoms Performance: 8.299 ns/day, 2.892 hours/ns, 96.054 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.181 | 10.181 | 10.181 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049914 | 0.049914 | 0.049914 | 0.0 | 0.48 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15954 | 0.15954 | 0.15954 | 0.0 | 1.53 Other | | 0.02049 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184 ave 8184 max 8184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559784 ave 559784 max 559784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559784 Ave neighs/atom = 139.946 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.418789794824, Press = -0.0529737472632547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -7364.444 -7364.444 -7516.9376 -7516.9376 295.00915 295.00915 123517.9 123517.9 669.36539 669.36539 71000 -7368.2116 -7368.2116 -7520.6858 -7520.6858 294.97165 294.97165 123586.63 123586.63 298.40278 298.40278 Loop time of 10.1125 on 1 procs for 1000 steps with 4000 atoms Performance: 8.544 ns/day, 2.809 hours/ns, 98.888 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8869 | 9.8869 | 9.8869 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049158 | 0.049158 | 0.049158 | 0.0 | 0.49 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15654 | 0.15654 | 0.15654 | 0.0 | 1.55 Other | | 0.01987 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8169 ave 8169 max 8169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559712 ave 559712 max 559712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559712 Ave neighs/atom = 139.928 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.414566279163, Press = -0.245576339500646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -7368.2116 -7368.2116 -7520.6858 -7520.6858 294.97165 294.97165 123586.63 123586.63 298.40278 298.40278 72000 -7365.9842 -7365.9842 -7516.4004 -7516.4004 290.9904 290.9904 123755.53 123755.53 -126.91421 -126.91421 Loop time of 9.86873 on 1 procs for 1000 steps with 4000 atoms Performance: 8.755 ns/day, 2.741 hours/ns, 101.330 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6479 | 9.6479 | 9.6479 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047954 | 0.047954 | 0.047954 | 0.0 | 0.49 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15307 | 0.15307 | 0.15307 | 0.0 | 1.55 Other | | 0.01974 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8170 ave 8170 max 8170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559680 ave 559680 max 559680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559680 Ave neighs/atom = 139.92 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.416166969401, Press = -0.241403492469016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -7365.9842 -7365.9842 -7516.4004 -7516.4004 290.9904 290.9904 123755.53 123755.53 -126.91421 -126.91421 73000 -7368.5268 -7368.5268 -7519.5546 -7519.5546 292.17346 292.17346 123752.16 123752.16 -216.20298 -216.20298 Loop time of 9.9512 on 1 procs for 1000 steps with 4000 atoms Performance: 8.682 ns/day, 2.764 hours/ns, 100.490 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7282 | 9.7282 | 9.7282 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047853 | 0.047853 | 0.047853 | 0.0 | 0.48 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1556 | 0.1556 | 0.1556 | 0.0 | 1.56 Other | | 0.01952 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8173 ave 8173 max 8173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559472 ave 559472 max 559472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559472 Ave neighs/atom = 139.868 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.425305093517, Press = -0.199785127712831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -7368.5268 -7368.5268 -7519.5546 -7519.5546 292.17346 292.17346 123752.16 123752.16 -216.20298 -216.20298 74000 -7361.2496 -7361.2496 -7515.3601 -7515.3601 298.13717 298.13717 123903.68 123903.68 -530.16994 -530.16994 Loop time of 9.93945 on 1 procs for 1000 steps with 4000 atoms Performance: 8.693 ns/day, 2.761 hours/ns, 100.609 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.719 | 9.719 | 9.719 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047846 | 0.047846 | 0.047846 | 0.0 | 0.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15318 | 0.15318 | 0.15318 | 0.0 | 1.54 Other | | 0.01941 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559518 ave 559518 max 559518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559518 Ave neighs/atom = 139.88 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.424811504222, Press = -0.121518791167103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -7361.2496 -7361.2496 -7515.3601 -7515.3601 298.13717 298.13717 123903.68 123903.68 -530.16994 -530.16994 75000 -7371.8939 -7371.8939 -7518.6565 -7518.6565 283.92211 283.92211 123809.38 123809.38 -400.74684 -400.74684 Loop time of 9.92844 on 1 procs for 1000 steps with 4000 atoms Performance: 8.702 ns/day, 2.758 hours/ns, 100.721 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7076 | 9.7076 | 9.7076 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047745 | 0.047745 | 0.047745 | 0.0 | 0.48 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.15335 | 0.15335 | 0.15335 | 0.0 | 1.54 Other | | 0.0197 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176 ave 8176 max 8176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559364 ave 559364 max 559364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559364 Ave neighs/atom = 139.841 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.434405283603, Press = 0.0570699790660396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -7371.8939 -7371.8939 -7518.6565 -7518.6565 283.92211 283.92211 123809.38 123809.38 -400.74684 -400.74684 76000 -7362.9728 -7362.9728 -7518.8168 -7518.8168 301.49081 301.49081 123664.59 123664.59 145.86917 145.86917 Loop time of 10.0042 on 1 procs for 1000 steps with 4000 atoms Performance: 8.636 ns/day, 2.779 hours/ns, 99.958 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7823 | 9.7823 | 9.7823 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048 | 0.048 | 0.048 | 0.0 | 0.48 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15421 | 0.15421 | 0.15421 | 0.0 | 1.54 Other | | 0.01967 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8165 ave 8165 max 8165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559444 ave 559444 max 559444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559444 Ave neighs/atom = 139.861 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.414932286671, Press = 0.100799437417068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -7362.9728 -7362.9728 -7518.8168 -7518.8168 301.49081 301.49081 123664.59 123664.59 145.86917 145.86917 77000 -7363.4107 -7363.4107 -7516.9639 -7516.9639 297.05906 297.05906 123740.05 123740.05 -64.530312 -64.530312 Loop time of 9.83855 on 1 procs for 1000 steps with 4000 atoms Performance: 8.782 ns/day, 2.733 hours/ns, 101.641 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6199 | 9.6199 | 9.6199 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047419 | 0.047419 | 0.047419 | 0.0 | 0.48 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15187 | 0.15187 | 0.15187 | 0.0 | 1.54 Other | | 0.01936 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167 ave 8167 max 8167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559634 ave 559634 max 559634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559634 Ave neighs/atom = 139.909 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.403127009627, Press = -0.0948587357586154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -7363.4107 -7363.4107 -7516.9639 -7516.9639 297.05906 297.05906 123740.05 123740.05 -64.530312 -64.530312 78000 -7369.3299 -7369.3299 -7519.1696 -7519.1696 289.875 289.875 123787.72 123787.72 -312.01891 -312.01891 Loop time of 9.95499 on 1 procs for 1000 steps with 4000 atoms Performance: 8.679 ns/day, 2.765 hours/ns, 100.452 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7323 | 9.7323 | 9.7323 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049143 | 0.049143 | 0.049143 | 0.0 | 0.49 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15384 | 0.15384 | 0.15384 | 0.0 | 1.55 Other | | 0.01964 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172 ave 8172 max 8172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559446 ave 559446 max 559446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559446 Ave neighs/atom = 139.862 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.383376883487, Press = 0.00583958351837863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -7369.3299 -7369.3299 -7519.1696 -7519.1696 289.875 289.875 123787.72 123787.72 -312.01891 -312.01891 79000 -7364.9975 -7364.9975 -7517.7841 -7517.7841 295.5759 295.5759 123647.79 123647.79 225.04292 225.04292 Loop time of 9.87132 on 1 procs for 1000 steps with 4000 atoms Performance: 8.753 ns/day, 2.742 hours/ns, 101.304 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.651 | 9.651 | 9.651 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047811 | 0.047811 | 0.047811 | 0.0 | 0.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15315 | 0.15315 | 0.15315 | 0.0 | 1.55 Other | | 0.01936 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8159 ave 8159 max 8159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559530 ave 559530 max 559530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559530 Ave neighs/atom = 139.882 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.39122966694, Press = 0.102630128952375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -7364.9975 -7364.9975 -7517.7841 -7517.7841 295.5759 295.5759 123647.79 123647.79 225.04292 225.04292 80000 -7364.3771 -7364.3771 -7516.6524 -7516.6524 294.5869 294.5869 123568.78 123568.78 508.27361 508.27361 Loop time of 9.91904 on 1 procs for 1000 steps with 4000 atoms Performance: 8.711 ns/day, 2.755 hours/ns, 100.816 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6994 | 9.6994 | 9.6994 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047482 | 0.047482 | 0.047482 | 0.0 | 0.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15274 | 0.15274 | 0.15274 | 0.0 | 1.54 Other | | 0.0194 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559512 ave 559512 max 559512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559512 Ave neighs/atom = 139.878 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.37765714469, Press = -0.0134727417938372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -7364.3771 -7364.3771 -7516.6524 -7516.6524 294.5869 294.5869 123568.78 123568.78 508.27361 508.27361 81000 -7364.9442 -7364.9442 -7517.6256 -7517.6256 295.37255 295.37255 123601.87 123601.87 368.54683 368.54683 Loop time of 9.89394 on 1 procs for 1000 steps with 4000 atoms Performance: 8.733 ns/day, 2.748 hours/ns, 101.072 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6738 | 9.6738 | 9.6738 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047614 | 0.047614 | 0.047614 | 0.0 | 0.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15279 | 0.15279 | 0.15279 | 0.0 | 1.54 Other | | 0.01967 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8168 ave 8168 max 8168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559704 ave 559704 max 559704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559704 Ave neighs/atom = 139.926 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.380853230329, Press = -0.276342991889387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -7364.9442 -7364.9442 -7517.6256 -7517.6256 295.37255 295.37255 123601.87 123601.87 368.54683 368.54683 82000 -7370.1067 -7370.1067 -7519.2277 -7519.2277 288.48466 288.48466 123698.18 123698.18 -34.726035 -34.726035 Loop time of 9.94966 on 1 procs for 1000 steps with 4000 atoms Performance: 8.684 ns/day, 2.764 hours/ns, 100.506 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7287 | 9.7287 | 9.7287 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047707 | 0.047707 | 0.047707 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15377 | 0.15377 | 0.15377 | 0.0 | 1.55 Other | | 0.01941 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174 ave 8174 max 8174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559774 ave 559774 max 559774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559774 Ave neighs/atom = 139.944 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.355953186913, Press = -0.329824368981221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -7370.1067 -7370.1067 -7519.2277 -7519.2277 288.48466 288.48466 123698.18 123698.18 -34.726035 -34.726035 83000 -7362.0257 -7362.0257 -7515.0863 -7515.0863 296.10596 296.10596 123827.42 123827.42 -275.30353 -275.30353 Loop time of 10.0048 on 1 procs for 1000 steps with 4000 atoms Performance: 8.636 ns/day, 2.779 hours/ns, 99.952 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7824 | 9.7824 | 9.7824 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04826 | 0.04826 | 0.04826 | 0.0 | 0.48 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15452 | 0.15452 | 0.15452 | 0.0 | 1.54 Other | | 0.01964 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8165 ave 8165 max 8165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559598 ave 559598 max 559598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559598 Ave neighs/atom = 139.899 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.34841916981, Press = -0.251781131839705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -7362.0257 -7362.0257 -7515.0863 -7515.0863 296.10596 296.10596 123827.42 123827.42 -275.30353 -275.30353 84000 -7365.2082 -7365.2082 -7515.5778 -7515.5778 290.90026 290.90026 123875.55 123875.55 -478.63178 -478.63178 Loop time of 9.92003 on 1 procs for 1000 steps with 4000 atoms Performance: 8.710 ns/day, 2.756 hours/ns, 100.806 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6991 | 9.6991 | 9.6991 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047849 | 0.047849 | 0.047849 | 0.0 | 0.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15346 | 0.15346 | 0.15346 | 0.0 | 1.55 Other | | 0.01963 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559534 ave 559534 max 559534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559534 Ave neighs/atom = 139.883 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" 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 123710.247708883 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0