# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.56523135304451*${_u_distance} variable latticeconst_converted equal 3.56523135304451*1 lattice diamond ${latticeconst_converted} lattice diamond 3.56523135304451 Lattice spacing in x,y,z = 3.56523 3.56523 3.56523 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.6523 35.6523 35.6523) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.000791788 secs variable mass_converted equal 12.0107*${_u_mass} variable mass_converted equal 12.0107*1 # specify which KIM Model to use pair_style lcbop pair_coeff * * ./SM_469631949122_000-files/b'C.lcbop' C Reading potential file ./SM_469631949122_000-files/b'C.lcbop' with DATE: 2012-05-22 mass 1 ${mass_converted} mass 1 12.0107 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 45317.2086511454 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45317.2086511454/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45317.2086511454/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 45317.2086511454/(1*1*${_u_distance}) variable V0_metal equal 45317.2086511454/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 45317.2086511454*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 45317.2086511454 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58502.401 -58502.401 -58805.504 -58805.504 293.15 293.15 45317.209 45317.209 7144.5474 7144.5474 1000 -58189.744 -58189.744 -58502.702 -58502.702 302.6812 302.6812 45557.722 45557.722 1215.7436 1215.7436 Loop time of 229.396 on 1 procs for 1000 steps with 8000 atoms Performance: 0.377 ns/day, 63.721 hours/ns, 4.359 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.14 | 228.14 | 228.14 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37582 | 0.37582 | 0.37582 | 0.0 | 0.16 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.76868 | 0.76868 | 0.76868 | 0.0 | 0.34 Other | | 0.1097 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.712e+06 ave 3.712e+06 max 3.712e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3712000 Ave neighs/atom = 464 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58189.744 -58189.744 -58502.702 -58502.702 302.6812 302.6812 45557.722 45557.722 1215.7436 1215.7436 2000 -58213.964 -58213.964 -58510.448 -58510.448 286.74837 286.74837 45577.455 45577.455 -1319.7342 -1319.7342 Loop time of 241.701 on 1 procs for 1000 steps with 8000 atoms Performance: 0.357 ns/day, 67.139 hours/ns, 4.137 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.7 | 240.7 | 240.7 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26406 | 0.26406 | 0.26406 | 0.0 | 0.11 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.68095 | 0.68095 | 0.68095 | 0.0 | 0.28 Other | | 0.05978 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70774e+06 ave 3.70774e+06 max 3.70774e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3707738 Ave neighs/atom = 463.467 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58213.964 -58213.964 -58510.448 -58510.448 286.74837 286.74837 45577.455 45577.455 -1319.7342 -1319.7342 3000 -58209.686 -58209.686 -58513.372 -58513.372 293.71404 293.71404 45574.058 45574.058 -1184.4014 -1184.4014 Loop time of 239.097 on 1 procs for 1000 steps with 8000 atoms Performance: 0.361 ns/day, 66.416 hours/ns, 4.182 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.17 | 238.17 | 238.17 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16423 | 0.16423 | 0.16423 | 0.0 | 0.07 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.70432 | 0.70432 | 0.70432 | 0.0 | 0.29 Other | | 0.05905 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70744e+06 ave 3.70744e+06 max 3.70744e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3707436 Ave neighs/atom = 463.43 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58209.686 -58209.686 -58513.372 -58513.372 293.71404 293.71404 45574.058 45574.058 -1184.4014 -1184.4014 4000 -58203.61 -58203.61 -58513.841 -58513.841 300.04355 300.04355 45565.493 45565.493 -168.42631 -168.42631 Loop time of 241.103 on 1 procs for 1000 steps with 8000 atoms Performance: 0.358 ns/day, 66.973 hours/ns, 4.148 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.01 | 240.01 | 240.01 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30404 | 0.30404 | 0.30404 | 0.0 | 0.13 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.63039 | 0.63039 | 0.63039 | 0.0 | 0.26 Other | | 0.1587 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70753e+06 ave 3.70753e+06 max 3.70753e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3707532 Ave neighs/atom = 463.442 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58203.61 -58203.61 -58513.841 -58513.841 300.04355 300.04355 45565.493 45565.493 -168.42631 -168.42631 5000 -58214.541 -58214.541 -58516.809 -58516.809 292.34199 292.34199 45538.576 45538.576 2122.8132 2122.8132 Loop time of 240.11 on 1 procs for 1000 steps with 8000 atoms Performance: 0.360 ns/day, 66.697 hours/ns, 4.165 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 239.11 | 239.11 | 239.11 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23563 | 0.23563 | 0.23563 | 0.0 | 0.10 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.72668 | 0.72668 | 0.72668 | 0.0 | 0.30 Other | | 0.03892 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70767e+06 ave 3.70767e+06 max 3.70767e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3707674 Ave neighs/atom = 463.459 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 290.632768617401, Press = -26.9934399735449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58214.541 -58214.541 -58516.809 -58516.809 292.34199 292.34199 45538.576 45538.576 2122.8132 2122.8132 6000 -58202.998 -58202.998 -58510.668 -58510.668 297.5671 297.5671 45538.046 45538.046 2538.8654 2538.8654 Loop time of 240.84 on 1 procs for 1000 steps with 8000 atoms Performance: 0.359 ns/day, 66.900 hours/ns, 4.152 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 239.67 | 239.67 | 239.67 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32901 | 0.32901 | 0.32901 | 0.0 | 0.14 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.7407 | 0.7407 | 0.7407 | 0.0 | 0.31 Other | | 0.09906 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70827e+06 ave 3.70827e+06 max 3.70827e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3708268 Ave neighs/atom = 463.534 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.99325397171, Press = -88.9721420085594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58202.998 -58202.998 -58510.668 -58510.668 297.5671 297.5671 45538.046 45538.046 2538.8654 2538.8654 7000 -58210.366 -58210.366 -58510.846 -58510.846 290.61282 290.61282 45587.369 45587.369 -2234.7733 -2234.7733 Loop time of 270.665 on 1 procs for 1000 steps with 8000 atoms Performance: 0.319 ns/day, 75.185 hours/ns, 3.695 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 269.3 | 269.3 | 269.3 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36587 | 0.36587 | 0.36587 | 0.0 | 0.14 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.91964 | 0.91964 | 0.91964 | 0.0 | 0.34 Other | | 0.07974 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70849e+06 ave 3.70849e+06 max 3.70849e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3708492 Ave neighs/atom = 463.562 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.880438732176, Press = -48.9939073388326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58210.366 -58210.366 -58510.846 -58510.846 290.61282 290.61282 45587.369 45587.369 -2234.7733 -2234.7733 8000 -58209.713 -58209.713 -58507.306 -58507.306 287.82123 287.82123 45580.917 45580.917 -1663.325 -1663.325 Loop time of 267.569 on 1 procs for 1000 steps with 8000 atoms Performance: 0.323 ns/day, 74.325 hours/ns, 3.737 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.42 | 266.42 | 266.42 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26595 | 0.26595 | 0.26595 | 0.0 | 0.10 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.76267 | 0.76267 | 0.76267 | 0.0 | 0.29 Other | | 0.1198 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70725e+06 ave 3.70725e+06 max 3.70725e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3707254 Ave neighs/atom = 463.407 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.130974034845, Press = -5.28095074774061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58209.713 -58209.713 -58507.306 -58507.306 287.82123 287.82123 45580.917 45580.917 -1663.325 -1663.325 9000 -58204.361 -58204.361 -58510.995 -58510.995 296.5643 296.5643 45566.177 45566.177 -123.18628 -123.18628 Loop time of 276.473 on 1 procs for 1000 steps with 8000 atoms Performance: 0.313 ns/day, 76.798 hours/ns, 3.617 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 275.06 | 275.06 | 275.06 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37818 | 0.37818 | 0.37818 | 0.0 | 0.14 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.88847 | 0.88847 | 0.88847 | 0.0 | 0.32 Other | | 0.15 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70734e+06 ave 3.70734e+06 max 3.70734e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3707340 Ave neighs/atom = 463.418 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.043712110652, Press = -0.361757850756128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58204.361 -58204.361 -58510.995 -58510.995 296.5643 296.5643 45566.177 45566.177 -123.18628 -123.18628 10000 -58211.503 -58211.503 -58513.943 -58513.943 292.50851 292.50851 45549.891 45549.891 1162.0671 1162.0671 Loop time of 273.063 on 1 procs for 1000 steps with 8000 atoms Performance: 0.316 ns/day, 75.851 hours/ns, 3.662 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 271.73 | 271.73 | 271.73 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16564 | 0.16564 | 0.16564 | 0.0 | 0.06 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 1.0246 | 1.0246 | 1.0246 | 0.0 | 0.38 Other | | 0.1405 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70772e+06 ave 3.70772e+06 max 3.70772e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3707720 Ave neighs/atom = 463.465 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.017410400994, Press = -2.00412503721129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58211.503 -58211.503 -58513.943 -58513.943 292.50851 292.50851 45549.891 45549.891 1162.0671 1162.0671 11000 -58213.451 -58213.451 -58513.953 -58513.953 290.63425 290.63425 45548.644 45548.644 1244.6856 1244.6856 Loop time of 269.567 on 1 procs for 1000 steps with 8000 atoms Performance: 0.321 ns/day, 74.880 hours/ns, 3.710 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.46 | 268.46 | 268.46 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23469 | 0.23469 | 0.23469 | 0.0 | 0.09 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.79594 | 0.79594 | 0.79594 | 0.0 | 0.30 Other | | 0.0794 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70823e+06 ave 3.70823e+06 max 3.70823e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3708228 Ave neighs/atom = 463.529 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.950348426999, Press = -8.71917587407991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58213.451 -58213.451 -58513.953 -58513.953 290.63425 290.63425 45548.644 45548.644 1244.6856 1244.6856 12000 -58204.989 -58204.989 -58510.439 -58510.439 295.41985 295.41985 45574.647 45574.647 -943.09404 -943.09404 Loop time of 272.662 on 1 procs for 1000 steps with 8000 atoms Performance: 0.317 ns/day, 75.739 hours/ns, 3.668 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 271.2 | 271.2 | 271.2 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32654 | 0.32654 | 0.32654 | 0.0 | 0.12 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.97214 | 0.97214 | 0.97214 | 0.0 | 0.36 Other | | 0.1613 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70785e+06 ave 3.70785e+06 max 3.70785e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3707846 Ave neighs/atom = 463.481 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.805642926275, Press = -13.0892337166453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58204.989 -58204.989 -58510.439 -58510.439 295.41985 295.41985 45574.647 45574.647 -943.09404 -943.09404 13000 -58213.937 -58213.937 -58515.138 -58515.138 291.31057 291.31057 45600.401 45600.401 -3727.7801 -3727.7801 Loop time of 266.03 on 1 procs for 1000 steps with 8000 atoms Performance: 0.325 ns/day, 73.897 hours/ns, 3.759 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 264.93 | 264.93 | 264.93 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28465 | 0.28465 | 0.28465 | 0.0 | 0.11 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.69647 | 0.69647 | 0.69647 | 0.0 | 0.26 Other | | 0.1195 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70723e+06 ave 3.70723e+06 max 3.70723e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3707230 Ave neighs/atom = 463.404 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.723981859114, Press = -5.74894972695757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58213.937 -58213.937 -58515.138 -58515.138 291.31057 291.31057 45600.401 45600.401 -3727.7801 -3727.7801 14000 -58209.717 -58209.717 -58512.251 -58512.251 292.59994 292.59994 45578.387 45578.387 -1515.9073 -1515.9073 Loop time of 268.859 on 1 procs for 1000 steps with 8000 atoms Performance: 0.321 ns/day, 74.683 hours/ns, 3.719 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 267.5 | 267.5 | 267.5 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38581 | 0.38581 | 0.38581 | 0.0 | 0.14 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.87536 | 0.87536 | 0.87536 | 0.0 | 0.33 Other | | 0.1001 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70706e+06 ave 3.70706e+06 max 3.70706e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3707062 Ave neighs/atom = 463.383 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.831157796785, Press = 3.80672984929594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58209.717 -58209.717 -58512.251 -58512.251 292.59994 292.59994 45578.387 45578.387 -1515.9073 -1515.9073 15000 -58205.199 -58205.199 -58510.051 -58510.051 294.84091 294.84091 45544.134 45544.134 1949.437 1949.437 Loop time of 272.039 on 1 procs for 1000 steps with 8000 atoms Performance: 0.318 ns/day, 75.566 hours/ns, 3.676 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 271.13 | 271.13 | 271.13 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25531 | 0.25531 | 0.25531 | 0.0 | 0.09 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.59633 | 0.59633 | 0.59633 | 0.0 | 0.22 Other | | 0.0543 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70742e+06 ave 3.70742e+06 max 3.70742e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3707418 Ave neighs/atom = 463.427 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.944557017118, Press = 3.03623846136374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58205.199 -58205.199 -58510.051 -58510.051 294.84091 294.84091 45544.134 45544.134 1949.437 1949.437 16000 -58208.979 -58208.979 -58513.558 -58513.558 294.57779 294.57779 45537.564 45537.564 2430.2453 2430.2453 Loop time of 272.426 on 1 procs for 1000 steps with 8000 atoms Performance: 0.317 ns/day, 75.674 hours/ns, 3.671 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 271.28 | 271.28 | 271.28 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33506 | 0.33506 | 0.33506 | 0.0 | 0.12 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.70694 | 0.70694 | 0.70694 | 0.0 | 0.26 Other | | 0.09974 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70785e+06 ave 3.70785e+06 max 3.70785e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3707846 Ave neighs/atom = 463.481 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.093247456634, Press = -4.12977398676854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58208.979 -58208.979 -58513.558 -58513.558 294.57779 294.57779 45537.564 45537.564 2430.2453 2430.2453 17000 -58204.16 -58204.16 -58507.692 -58507.692 293.56464 293.56464 45564.096 45564.096 135.12899 135.12899 Loop time of 266.364 on 1 procs for 1000 steps with 8000 atoms Performance: 0.324 ns/day, 73.990 hours/ns, 3.754 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 264.98 | 264.98 | 264.98 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28522 | 0.28522 | 0.28522 | 0.0 | 0.11 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 1 | 1 | 1 | 0.0 | 0.38 Other | | 0.09949 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.7083e+06 ave 3.7083e+06 max 3.7083e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3708300 Ave neighs/atom = 463.538 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.142470741909, Press = -7.2333892022676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58204.16 -58204.16 -58507.692 -58507.692 293.56464 293.56464 45564.096 45564.096 135.12899 135.12899 18000 -58208.18 -58208.18 -58512.511 -58512.511 294.33764 294.33764 45587.267 45587.267 -2274.8713 -2274.8713 Loop time of 261.799 on 1 procs for 1000 steps with 8000 atoms Performance: 0.330 ns/day, 72.722 hours/ns, 3.820 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 260.68 | 260.68 | 260.68 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2059 | 0.2059 | 0.2059 | 0.0 | 0.08 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.73787 | 0.73787 | 0.73787 | 0.0 | 0.28 Other | | 0.1703 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70769e+06 ave 3.70769e+06 max 3.70769e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3707694 Ave neighs/atom = 463.462 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.127413475592, Press = -4.25971469174298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58208.18 -58208.18 -58512.511 -58512.511 294.33764 294.33764 45587.267 45587.267 -2274.8713 -2274.8713 19000 -58202.666 -58202.666 -58508.466 -58508.466 295.75916 295.75916 45584.238 45584.238 -1755.9742 -1755.9742 Loop time of 253.749 on 1 procs for 1000 steps with 8000 atoms Performance: 0.340 ns/day, 70.486 hours/ns, 3.941 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 252.33 | 252.33 | 252.33 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42283 | 0.42283 | 0.42283 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.91789 | 0.91789 | 0.91789 | 0.0 | 0.36 Other | | 0.07992 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70716e+06 ave 3.70716e+06 max 3.70716e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3707156 Ave neighs/atom = 463.394 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.147685499892, Press = 0.40269743016468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58202.666 -58202.666 -58508.466 -58508.466 295.75916 295.75916 45584.238 45584.238 -1755.9742 -1755.9742 20000 -58205.44 -58205.44 -58508.008 -58508.008 292.6327 292.6327 45557.33 45557.33 660.33325 660.33325 Loop time of 249.461 on 1 procs for 1000 steps with 8000 atoms Performance: 0.346 ns/day, 69.295 hours/ns, 4.009 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 248.23 | 248.23 | 248.23 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22535 | 0.22535 | 0.22535 | 0.0 | 0.09 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.84807 | 0.84807 | 0.84807 | 0.0 | 0.34 Other | | 0.1617 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70737e+06 ave 3.70737e+06 max 3.70737e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3707370 Ave neighs/atom = 463.421 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.115725802581, Press = 2.02257171615982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58205.44 -58205.44 -58508.008 -58508.008 292.6327 292.6327 45557.33 45557.33 660.33325 660.33325 21000 -58214.131 -58214.131 -58514.326 -58514.326 290.33754 290.33754 45529.306 45529.306 2923.3138 2923.3138 Loop time of 262.416 on 1 procs for 1000 steps with 8000 atoms Performance: 0.329 ns/day, 72.893 hours/ns, 3.811 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 261.2 | 261.2 | 261.2 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2967 | 0.2967 | 0.2967 | 0.0 | 0.11 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.7336 | 0.7336 | 0.7336 | 0.0 | 0.28 Other | | 0.1906 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70766e+06 ave 3.70766e+06 max 3.70766e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3707662 Ave neighs/atom = 463.458 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.048119016226, Press = -0.592073731938049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58214.131 -58214.131 -58514.326 -58514.326 290.33754 290.33754 45529.306 45529.306 2923.3138 2923.3138 22000 -58206.264 -58206.264 -58509.523 -58509.523 293.30056 293.30056 45544.36 45544.36 1870.7634 1870.7634 Loop time of 288.894 on 1 procs for 1000 steps with 8000 atoms Performance: 0.299 ns/day, 80.248 hours/ns, 3.461 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 287.58 | 287.58 | 287.58 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26659 | 0.26659 | 0.26659 | 0.0 | 0.09 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.94047 | 0.94047 | 0.94047 | 0.0 | 0.33 Other | | 0.1101 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70818e+06 ave 3.70818e+06 max 3.70818e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3708176 Ave neighs/atom = 463.522 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.989586086559, Press = -6.4797042187554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58206.264 -58206.264 -58509.523 -58509.523 293.30056 293.30056 45544.36 45544.36 1870.7634 1870.7634 23000 -58207.906 -58207.906 -58512.313 -58512.313 294.41114 294.41114 45589.795 45589.795 -2428.2957 -2428.2957 Loop time of 288.309 on 1 procs for 1000 steps with 8000 atoms Performance: 0.300 ns/day, 80.086 hours/ns, 3.468 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 286.83 | 286.83 | 286.83 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4675 | 0.4675 | 0.4675 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.84925 | 0.84925 | 0.84925 | 0.0 | 0.29 Other | | 0.1607 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.708e+06 ave 3.708e+06 max 3.708e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3707996 Ave neighs/atom = 463.5 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.962329929917, Press = -5.01617835416041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58207.906 -58207.906 -58512.313 -58512.313 294.41114 294.41114 45589.795 45589.795 -2428.2957 -2428.2957 24000 -58209.551 -58209.551 -58514.417 -58514.417 294.85484 294.85484 45580.065 45580.065 -1716.3836 -1716.3836 Loop time of 288.716 on 1 procs for 1000 steps with 8000 atoms Performance: 0.299 ns/day, 80.199 hours/ns, 3.464 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 287.35 | 287.35 | 287.35 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24853 | 0.24853 | 0.24853 | 0.0 | 0.09 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.92886 | 0.92886 | 0.92886 | 0.0 | 0.32 Other | | 0.1906 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70726e+06 ave 3.70726e+06 max 3.70726e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3707260 Ave neighs/atom = 463.408 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.041792995611, Press = -0.764241394063203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58209.551 -58209.551 -58514.417 -58514.417 294.85484 294.85484 45580.065 45580.065 -1716.3836 -1716.3836 25000 -58202.363 -58202.363 -58508.57 -58508.57 296.1519 296.1519 45566.398 45566.398 3.1753679 3.1753679 Loop time of 287.67 on 1 procs for 1000 steps with 8000 atoms Performance: 0.300 ns/day, 79.908 hours/ns, 3.476 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 286.03 | 286.03 | 286.03 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.52709 | 0.52709 | 0.52709 | 0.0 | 0.18 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 1.0532 | 1.0532 | 1.0532 | 0.0 | 0.37 Other | | 0.06014 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70767e+06 ave 3.70767e+06 max 3.70767e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3707674 Ave neighs/atom = 463.459 Neighbor list builds = 0 Dangerous builds = 0 if "${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 45563.4529757527 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0