# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.079999998211861*${_u_distance} variable latticeconst_converted equal 4.079999998211861*1 lattice fcc ${latticeconst_converted} lattice fcc 4.07999999821186 Lattice spacing in x,y,z = 4.0800000 4.0800000 4.0800000 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.800000 40.800000 40.800000) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 107.8682*${_u_mass} variable mass_converted equal 107.8682*1 kim_interactions Ag #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_000 pair_coeff * * Ag #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 107.8682 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 67917.3119107017 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67917.3119107017/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67917.3119107017/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 67917.3119107017/(1*1*${_u_distance}) variable V0_metal equal 67917.3119107017/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 67917.3119107017*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 67917.3119107017 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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 -11227.791 -11227.791 -11400 -11400 333.15 333.15 67917.312 67917.312 2708.289 2708.289 1000 -11092.448 -11092.448 -11261.531 -11261.531 327.10175 327.10175 68565.087 68565.087 26.359273 26.359273 Loop time of 117.493 on 1 procs for 1000 steps with 4000 atoms Performance: 0.735 ns/day, 32.637 hours/ns, 8.511 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.26 | 117.26 | 117.26 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051472 | 0.051472 | 0.051472 | 0.0 | 0.04 Output | 5.26e-05 | 5.26e-05 | 5.26e-05 | 0.0 | 0.00 Modify | 0.16109 | 0.16109 | 0.16109 | 0.0 | 0.14 Other | | 0.02062 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560000.0 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11092.448 -11092.448 -11261.531 -11261.531 327.10175 327.10175 68565.087 68565.087 26.359273 26.359273 2000 -11081.04 -11081.04 -11254.938 -11254.938 336.41733 336.41733 68603.865 68603.865 -253.32077 -253.32077 Loop time of 122.232 on 1 procs for 1000 steps with 4000 atoms Performance: 0.707 ns/day, 33.953 hours/ns, 8.181 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.95 | 121.95 | 121.95 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065185 | 0.065185 | 0.065185 | 0.0 | 0.05 Output | 4.87e-05 | 4.87e-05 | 4.87e-05 | 0.0 | 0.00 Modify | 0.19695 | 0.19695 | 0.19695 | 0.0 | 0.16 Other | | 0.01989 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084.00 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548852.0 ave 548852 max 548852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548852 Ave neighs/atom = 137.21300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11081.04 -11081.04 -11254.938 -11254.938 336.41733 336.41733 68603.865 68603.865 -253.32077 -253.32077 3000 -11083.43 -11083.43 -11257.64 -11257.64 337.0204 337.0204 68572.928 68572.928 187.36928 187.36928 Loop time of 117.352 on 1 procs for 1000 steps with 4000 atoms Performance: 0.736 ns/day, 32.598 hours/ns, 8.521 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.98 | 116.98 | 116.98 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045339 | 0.045339 | 0.045339 | 0.0 | 0.04 Output | 5.04e-05 | 5.04e-05 | 5.04e-05 | 0.0 | 0.00 Modify | 0.30619 | 0.30619 | 0.30619 | 0.0 | 0.26 Other | | 0.02023 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7018.00 ave 7018 max 7018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548778.0 ave 548778 max 548778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548778 Ave neighs/atom = 137.19450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11083.43 -11083.43 -11257.64 -11257.64 337.0204 337.0204 68572.928 68572.928 187.36928 187.36928 4000 -11090.1 -11090.1 -11258.738 -11258.738 326.24256 326.24256 68588.416 68588.416 -410.93494 -410.93494 Loop time of 113.564 on 1 procs for 1000 steps with 4000 atoms Performance: 0.761 ns/day, 31.545 hours/ns, 8.806 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.27 | 113.27 | 113.27 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045579 | 0.045579 | 0.045579 | 0.0 | 0.04 Output | 4.89e-05 | 4.89e-05 | 4.89e-05 | 0.0 | 0.00 Modify | 0.21221 | 0.21221 | 0.21221 | 0.0 | 0.19 Other | | 0.04031 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093.00 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548870.0 ave 548870 max 548870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548870 Ave neighs/atom = 137.21750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11090.1 -11090.1 -11258.738 -11258.738 326.24256 326.24256 68588.416 68588.416 -410.93494 -410.93494 5000 -11084.967 -11084.967 -11258.749 -11258.749 336.19362 336.19362 68536.524 68536.524 504.78354 504.78354 Loop time of 116.547 on 1 procs for 1000 steps with 4000 atoms Performance: 0.741 ns/day, 32.374 hours/ns, 8.580 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.22 | 116.22 | 116.22 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046999 | 0.046999 | 0.046999 | 0.0 | 0.04 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.26226 | 0.26226 | 0.26226 | 0.0 | 0.23 Other | | 0.02019 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139.00 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548782.0 ave 548782 max 548782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548782 Ave neighs/atom = 137.19550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.928751094218, Press = 20.9421367297658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11084.967 -11084.967 -11258.749 -11258.749 336.19362 336.19362 68536.524 68536.524 504.78354 504.78354 6000 -11086.423 -11086.423 -11258.935 -11258.935 333.73745 333.73745 68566.954 68566.954 176.63417 176.63417 Loop time of 116.436 on 1 procs for 1000 steps with 4000 atoms Performance: 0.742 ns/day, 32.343 hours/ns, 8.588 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.2 | 116.2 | 116.2 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046293 | 0.046293 | 0.046293 | 0.0 | 0.04 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16588 | 0.16588 | 0.16588 | 0.0 | 0.14 Other | | 0.02042 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7142.00 ave 7142 max 7142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548936.0 ave 548936 max 548936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548936 Ave neighs/atom = 137.23400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.756176807468, Press = -4.70079666789044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11086.423 -11086.423 -11258.935 -11258.935 333.73745 333.73745 68566.954 68566.954 176.63417 176.63417 7000 -11085.162 -11085.162 -11259.447 -11259.447 337.16525 337.16525 68571.642 68571.642 58.356036 58.356036 Loop time of 120.023 on 1 procs for 1000 steps with 4000 atoms Performance: 0.720 ns/day, 33.340 hours/ns, 8.332 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.75 | 119.75 | 119.75 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046793 | 0.046793 | 0.046793 | 0.0 | 0.04 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.20305 | 0.20305 | 0.20305 | 0.0 | 0.17 Other | | 0.02001 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7154.00 ave 7154 max 7154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548926.0 ave 548926 max 548926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548926 Ave neighs/atom = 137.23150 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.097115414922, Press = -18.0255006973341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11085.162 -11085.162 -11259.447 -11259.447 337.16525 337.16525 68571.642 68571.642 58.356036 58.356036 8000 -11085.513 -11085.513 -11259.167 -11259.167 335.94491 335.94491 68445.446 68445.446 1873.4927 1873.4927 Loop time of 111.176 on 1 procs for 1000 steps with 4000 atoms Performance: 0.777 ns/day, 30.882 hours/ns, 8.995 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.74 | 110.74 | 110.74 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088918 | 0.088918 | 0.088918 | 0.0 | 0.08 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.31082 | 0.31082 | 0.31082 | 0.0 | 0.28 Other | | 0.04024 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090.00 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548852.0 ave 548852 max 548852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548852 Ave neighs/atom = 137.21300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.11467846205, Press = 2.13943155271667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11085.513 -11085.513 -11259.167 -11259.167 335.94491 335.94491 68445.446 68445.446 1873.4927 1873.4927 9000 -11084.191 -11084.191 -11257.691 -11257.691 335.64669 335.64669 68624.584 68624.584 -827.10709 -827.10709 Loop time of 107.896 on 1 procs for 1000 steps with 4000 atoms Performance: 0.801 ns/day, 29.971 hours/ns, 9.268 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.54 | 107.54 | 107.54 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10646 | 0.10646 | 0.10646 | 0.0 | 0.10 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.2277 | 0.2277 | 0.2277 | 0.0 | 0.21 Other | | 0.0202 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7055.00 ave 7055 max 7055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549214.0 ave 549214 max 549214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549214 Ave neighs/atom = 137.30350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.398863514779, Press = 4.64785249704484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11084.191 -11084.191 -11257.691 -11257.691 335.64669 335.64669 68624.584 68624.584 -827.10709 -827.10709 10000 -11085.083 -11085.083 -11257.928 -11257.928 334.37963 334.37963 68563.318 68563.318 82.576179 82.576179 Loop time of 108.611 on 1 procs for 1000 steps with 4000 atoms Performance: 0.795 ns/day, 30.170 hours/ns, 9.207 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.29 | 108.29 | 108.29 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045039 | 0.045039 | 0.045039 | 0.0 | 0.04 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.23383 | 0.23383 | 0.23383 | 0.0 | 0.22 Other | | 0.0399 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7028.00 ave 7028 max 7028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548732.0 ave 548732 max 548732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548732 Ave neighs/atom = 137.18300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.428991329541, Press = -1.89248004977692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11085.083 -11085.083 -11257.928 -11257.928 334.37963 334.37963 68563.318 68563.318 82.576179 82.576179 11000 -11086.902 -11086.902 -11256.772 -11256.772 328.62494 328.62494 68624.388 68624.388 -1038.743 -1038.743 Loop time of 113.001 on 1 procs for 1000 steps with 4000 atoms Performance: 0.765 ns/day, 31.389 hours/ns, 8.850 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.75 | 112.75 | 112.75 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045856 | 0.045856 | 0.045856 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.18329 | 0.18329 | 0.18329 | 0.0 | 0.16 Other | | 0.01985 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159.00 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548952.0 ave 548952 max 548952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548952 Ave neighs/atom = 137.23800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.520863690034, Press = -2.4633651864949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11086.902 -11086.902 -11256.772 -11256.772 328.62494 328.62494 68624.388 68624.388 -1038.743 -1038.743 12000 -11088.531 -11088.531 -11259.334 -11259.334 330.43018 330.43018 68530.875 68530.875 364.36705 364.36705 Loop time of 107.811 on 1 procs for 1000 steps with 4000 atoms Performance: 0.801 ns/day, 29.948 hours/ns, 9.275 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.53 | 107.53 | 107.53 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085675 | 0.085675 | 0.085675 | 0.0 | 0.08 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.17264 | 0.17264 | 0.17264 | 0.0 | 0.16 Other | | 0.02008 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177.00 ave 7177 max 7177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548794.0 ave 548794 max 548794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548794 Ave neighs/atom = 137.19850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.355147664098, Press = -4.46648161408934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11088.531 -11088.531 -11259.334 -11259.334 330.43018 330.43018 68530.875 68530.875 364.36705 364.36705 13000 -11086.806 -11086.806 -11256.827 -11256.827 328.91729 328.91729 68542.814 68542.814 297.72442 297.72442 Loop time of 103.855 on 1 procs for 1000 steps with 4000 atoms Performance: 0.832 ns/day, 28.849 hours/ns, 9.629 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.56 | 103.56 | 103.56 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04584 | 0.04584 | 0.04584 | 0.0 | 0.04 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.2286 | 0.2286 | 0.2286 | 0.0 | 0.22 Other | | 0.0199 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7171.00 ave 7171 max 7171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548948.0 ave 548948 max 548948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548948 Ave neighs/atom = 137.23700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.556506116456, Press = -0.515493813909254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11086.806 -11086.806 -11256.827 -11256.827 328.91729 328.91729 68542.814 68542.814 297.72442 297.72442 14000 -11081.69 -11081.69 -11256.776 -11256.776 338.71603 338.71603 68568.535 68568.535 102.46895 102.46895 Loop time of 94.8372 on 1 procs for 1000 steps with 4000 atoms Performance: 0.911 ns/day, 26.344 hours/ns, 10.544 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.572 | 94.572 | 94.572 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046299 | 0.046299 | 0.046299 | 0.0 | 0.05 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.17831 | 0.17831 | 0.17831 | 0.0 | 0.19 Other | | 0.0401 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7143.00 ave 7143 max 7143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548970.0 ave 548970 max 548970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548970 Ave neighs/atom = 137.24250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.61983698416, Press = -0.297597957492444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11081.69 -11081.69 -11256.776 -11256.776 338.71603 338.71603 68568.535 68568.535 102.46895 102.46895 15000 -11082.936 -11082.936 -11256.69 -11256.69 336.13718 336.13718 68602.344 68602.344 -390.7107 -390.7107 Loop time of 93.8456 on 1 procs for 1000 steps with 4000 atoms Performance: 0.921 ns/day, 26.068 hours/ns, 10.656 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.596 | 93.596 | 93.596 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045303 | 0.045303 | 0.045303 | 0.0 | 0.05 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.184 | 0.184 | 0.184 | 0.0 | 0.20 Other | | 0.02009 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074.00 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548962.0 ave 548962 max 548962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548962 Ave neighs/atom = 137.24050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.583267812589, Press = 3.70014360016413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11082.936 -11082.936 -11256.69 -11256.69 336.13718 336.13718 68602.344 68602.344 -390.7107 -390.7107 16000 -11086.621 -11086.621 -11255.209 -11255.209 326.14638 326.14638 68668.265 68668.265 -1346.3476 -1346.3476 Loop time of 96.374 on 1 procs for 1000 steps with 4000 atoms Performance: 0.897 ns/day, 26.771 hours/ns, 10.376 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.097 | 96.097 | 96.097 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047433 | 0.047433 | 0.047433 | 0.0 | 0.05 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.20989 | 0.20989 | 0.20989 | 0.0 | 0.22 Other | | 0.0201 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7016.00 ave 7016 max 7016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548844.0 ave 548844 max 548844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548844 Ave neighs/atom = 137.21100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.420890373439, Press = -2.41791768549209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11086.621 -11086.621 -11255.209 -11255.209 326.14638 326.14638 68668.265 68668.265 -1346.3476 -1346.3476 17000 -11089.33 -11089.33 -11259.168 -11259.168 328.56427 328.56427 68508.564 68508.564 901.749 901.749 Loop time of 104.447 on 1 procs for 1000 steps with 4000 atoms Performance: 0.827 ns/day, 29.013 hours/ns, 9.574 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.2 | 104.2 | 104.2 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045442 | 0.045442 | 0.045442 | 0.0 | 0.04 Output | 4.1e-05 | 4.1e-05 | 4.1e-05 | 0.0 | 0.00 Modify | 0.18453 | 0.18453 | 0.18453 | 0.0 | 0.18 Other | | 0.02031 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7049.00 ave 7049 max 7049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548652.0 ave 548652 max 548652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548652 Ave neighs/atom = 137.16300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.280798451629, Press = -1.7551623613212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11089.33 -11089.33 -11259.168 -11259.168 328.56427 328.56427 68508.564 68508.564 901.749 901.749 18000 -11087.785 -11087.785 -11259.279 -11259.279 331.76656 331.76656 68614.817 68614.817 -762.35359 -762.35359 Loop time of 124.946 on 1 procs for 1000 steps with 4000 atoms Performance: 0.691 ns/day, 34.707 hours/ns, 8.003 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.61 | 124.61 | 124.61 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068268 | 0.068268 | 0.068268 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.24712 | 0.24712 | 0.24712 | 0.0 | 0.20 Other | | 0.02008 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7219.00 ave 7219 max 7219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549136.0 ave 549136 max 549136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549136 Ave neighs/atom = 137.28400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.386698569799, Press = 0.192707390498384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11087.785 -11087.785 -11259.279 -11259.279 331.76656 331.76656 68614.817 68614.817 -762.35359 -762.35359 19000 -11088.709 -11088.709 -11259.999 -11259.999 331.37342 331.37342 68523.434 68523.434 465.00249 465.00249 Loop time of 118.983 on 1 procs for 1000 steps with 4000 atoms Performance: 0.726 ns/day, 33.051 hours/ns, 8.405 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.59 | 118.59 | 118.59 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066359 | 0.066359 | 0.066359 | 0.0 | 0.06 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.26383 | 0.26383 | 0.26383 | 0.0 | 0.22 Other | | 0.06014 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169.00 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548754.0 ave 548754 max 548754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548754 Ave neighs/atom = 137.18850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.418626062123, Press = 0.251145173444854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11088.709 -11088.709 -11259.999 -11259.999 331.37342 331.37342 68523.434 68523.434 465.00249 465.00249 20000 -11085.402 -11085.402 -11258.803 -11258.803 335.45613 335.45613 68628.364 68628.364 -798.8121 -798.8121 Loop time of 118.085 on 1 procs for 1000 steps with 4000 atoms Performance: 0.732 ns/day, 32.801 hours/ns, 8.468 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.74 | 117.74 | 117.74 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046123 | 0.046123 | 0.046123 | 0.0 | 0.04 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.28346 | 0.28346 | 0.28346 | 0.0 | 0.24 Other | | 0.02019 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7211.00 ave 7211 max 7211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548938.0 ave 548938 max 548938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548938 Ave neighs/atom = 137.23450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.36921531961, Press = -0.0983928601523614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11085.402 -11085.402 -11258.803 -11258.803 335.45613 335.45613 68628.364 68628.364 -798.8121 -798.8121 21000 -11083.572 -11083.572 -11256.637 -11256.637 334.80512 334.80512 68606.489 68606.489 -424.77709 -424.77709 Loop time of 118.063 on 1 procs for 1000 steps with 4000 atoms Performance: 0.732 ns/day, 32.795 hours/ns, 8.470 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.74 | 117.74 | 117.74 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046328 | 0.046328 | 0.046328 | 0.0 | 0.04 Output | 5.07e-05 | 5.07e-05 | 5.07e-05 | 0.0 | 0.00 Modify | 0.2558 | 0.2558 | 0.2558 | 0.0 | 0.22 Other | | 0.02029 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7114.00 ave 7114 max 7114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548746.0 ave 548746 max 548746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548746 Ave neighs/atom = 137.18650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.345472065758, Press = -2.16178265327177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11083.572 -11083.572 -11256.637 -11256.637 334.80512 334.80512 68606.489 68606.489 -424.77709 -424.77709 22000 -11087.8 -11087.8 -11259.046 -11259.046 331.28694 331.28694 68464.276 68464.276 1461.2169 1461.2169 Loop time of 122.403 on 1 procs for 1000 steps with 4000 atoms Performance: 0.706 ns/day, 34.001 hours/ns, 8.170 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.1 | 122.1 | 122.1 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045322 | 0.045322 | 0.045322 | 0.0 | 0.04 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.23785 | 0.23785 | 0.23785 | 0.0 | 0.19 Other | | 0.02076 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027.00 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548900.0 ave 548900 max 548900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548900 Ave neighs/atom = 137.22500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.321596272453, Press = 0.714325411585684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11087.8 -11087.8 -11259.046 -11259.046 331.28694 331.28694 68464.276 68464.276 1461.2169 1461.2169 23000 -11081.776 -11081.776 -11254.184 -11254.184 333.53458 333.53458 68708.607 68708.607 -2072.8631 -2072.8631 Loop time of 112.642 on 1 procs for 1000 steps with 4000 atoms Performance: 0.767 ns/day, 31.290 hours/ns, 8.878 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.34 | 112.34 | 112.34 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066109 | 0.066109 | 0.066109 | 0.0 | 0.06 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.21101 | 0.21101 | 0.21101 | 0.0 | 0.19 Other | | 0.02025 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7154.00 ave 7154 max 7154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549258.0 ave 549258 max 549258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549258 Ave neighs/atom = 137.31450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.273173700346, Press = 2.35989290309501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11081.776 -11081.776 -11254.184 -11254.184 333.53458 333.53458 68708.607 68708.607 -2072.8631 -2072.8631 24000 -11084.435 -11084.435 -11255.962 -11255.962 331.83104 331.83104 68578.203 68578.203 -106.18015 -106.18015 Loop time of 110.758 on 1 procs for 1000 steps with 4000 atoms Performance: 0.780 ns/day, 30.766 hours/ns, 9.029 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.35 | 110.35 | 110.35 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085519 | 0.085519 | 0.085519 | 0.0 | 0.08 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.26396 | 0.26396 | 0.26396 | 0.0 | 0.24 Other | | 0.06006 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033.00 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548484.0 ave 548484 max 548484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548484 Ave neighs/atom = 137.12100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.252940548838, Press = -1.09056294407387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11084.435 -11084.435 -11255.962 -11255.962 331.83104 331.83104 68578.203 68578.203 -106.18015 -106.18015 25000 -11085.986 -11085.986 -11257.249 -11257.249 331.31883 331.31883 68517.753 68517.753 527.27917 527.27917 Loop time of 110.528 on 1 procs for 1000 steps with 4000 atoms Performance: 0.782 ns/day, 30.702 hours/ns, 9.047 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.25 | 110.25 | 110.25 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046342 | 0.046342 | 0.046342 | 0.0 | 0.04 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.21428 | 0.21428 | 0.21428 | 0.0 | 0.19 Other | | 0.02031 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131.00 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548832.0 ave 548832 max 548832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548832 Ave neighs/atom = 137.20800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.263149896384, Press = -0.218828678258305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11085.986 -11085.986 -11257.249 -11257.249 331.31883 331.31883 68517.753 68517.753 527.27917 527.27917 26000 -11083.742 -11083.742 -11254.542 -11254.542 330.4243 330.4243 68551.902 68551.902 279.51162 279.51162 Loop time of 134.394 on 1 procs for 1000 steps with 4000 atoms Performance: 0.643 ns/day, 37.332 hours/ns, 7.441 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.08 | 134.08 | 134.08 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048174 | 0.048174 | 0.048174 | 0.0 | 0.04 Output | 3.31e-05 | 3.31e-05 | 3.31e-05 | 0.0 | 0.00 Modify | 0.24319 | 0.24319 | 0.24319 | 0.0 | 0.18 Other | | 0.02003 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7154.00 ave 7154 max 7154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549044.0 ave 549044 max 549044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549044 Ave neighs/atom = 137.26100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 68569.1367744146 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0