# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.939586490392685*${_u_distance} variable latticeconst_converted equal 4.939586490392685*1 lattice fcc ${latticeconst_converted} lattice fcc 4.93958649039268 Lattice spacing in x,y,z = 4.93959 4.93959 4.93959 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (49.3959 49.3959 49.3959) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00045085 secs variable mass_converted equal 207.2*${_u_mass} variable mass_converted equal 207.2*1 kim_interactions Pb #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Pb__MO_958424213898_004 pair_coeff * * Pb #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 207.2 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 120523.513164844 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 120523.513164844/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 120523.513164844/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 120523.513164844/(1*1*${_u_distance}) variable V0_metal equal 120523.513164844/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 120523.513164844*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 120523.513164844 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 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 = 12.1546 ghost atom cutoff = 12.1546 binsize = 6.0773, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1546 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7926.3914 -7926.3914 -8067.5857 -8067.5857 273.15 273.15 120523.51 120523.51 1251.3072 1251.3072 1000 -7767.7503 -7767.7503 -7909.2901 -7909.2901 273.81847 273.81847 122184.3 122184.3 773.31068 773.31068 Loop time of 17.5632 on 1 procs for 1000 steps with 4000 atoms Performance: 4.919 ns/day, 4.879 hours/ns, 56.937 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.353 | 17.353 | 17.353 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047919 | 0.047919 | 0.047919 | 0.0 | 0.27 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.14406 | 0.14406 | 0.14406 | 0.0 | 0.82 Other | | 0.01774 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 992000 ave 992000 max 992000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 992000 Ave neighs/atom = 248 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7767.7503 -7767.7503 -7909.2901 -7909.2901 273.81847 273.81847 122184.3 122184.3 773.31068 773.31068 2000 -7792.8729 -7792.8729 -7927.953 -7927.953 261.32176 261.32176 122145.67 122145.67 199.44031 199.44031 Loop time of 17.2675 on 1 procs for 1000 steps with 4000 atoms Performance: 5.004 ns/day, 4.797 hours/ns, 57.912 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.061 | 17.061 | 17.061 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047124 | 0.047124 | 0.047124 | 0.0 | 0.27 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.14221 | 0.14221 | 0.14221 | 0.0 | 0.82 Other | | 0.01741 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8231 ave 8231 max 8231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 943548 ave 943548 max 943548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943548 Ave neighs/atom = 235.887 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7792.8729 -7792.8729 -7927.953 -7927.953 261.32176 261.32176 122145.67 122145.67 199.44031 199.44031 3000 -7777.7715 -7777.7715 -7921.4579 -7921.4579 277.97107 277.97107 122258.75 122258.75 128.15803 128.15803 Loop time of 15.9995 on 1 procs for 1000 steps with 4000 atoms Performance: 5.400 ns/day, 4.444 hours/ns, 62.502 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.808 | 15.808 | 15.808 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042959 | 0.042959 | 0.042959 | 0.0 | 0.27 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.13349 | 0.13349 | 0.13349 | 0.0 | 0.83 Other | | 0.01546 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8201 ave 8201 max 8201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 943942 ave 943942 max 943942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943942 Ave neighs/atom = 235.986 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7777.7715 -7777.7715 -7921.4579 -7921.4579 277.97107 277.97107 122258.75 122258.75 128.15803 128.15803 4000 -7781.911 -7781.911 -7923.4344 -7923.4344 273.78647 273.78647 122339.79 122339.79 -228.19914 -228.19914 Loop time of 16.2537 on 1 procs for 1000 steps with 4000 atoms Performance: 5.316 ns/day, 4.515 hours/ns, 61.525 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.059 | 16.059 | 16.059 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043373 | 0.043373 | 0.043373 | 0.0 | 0.27 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.13508 | 0.13508 | 0.13508 | 0.0 | 0.83 Other | | 0.01578 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8223 ave 8223 max 8223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942812 ave 942812 max 942812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942812 Ave neighs/atom = 235.703 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7781.911 -7781.911 -7923.4344 -7923.4344 273.78647 273.78647 122339.79 122339.79 -228.19914 -228.19914 5000 -7779.582 -7779.582 -7923.2076 -7923.2076 277.85345 277.85345 122331.33 122331.33 -171.61119 -171.61119 Loop time of 16.0632 on 1 procs for 1000 steps with 4000 atoms Performance: 5.379 ns/day, 4.462 hours/ns, 62.254 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.854 | 15.854 | 15.854 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043187 | 0.043187 | 0.043187 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15038 | 0.15038 | 0.15038 | 0.0 | 0.94 Other | | 0.01563 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8205 ave 8205 max 8205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941750 ave 941750 max 941750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941750 Ave neighs/atom = 235.438 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 275.93902179761, Press = 80.9373341998536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7779.582 -7779.582 -7923.2076 -7923.2076 277.85345 277.85345 122331.33 122331.33 -171.61119 -171.61119 6000 -7785.4615 -7785.4615 -7923.6795 -7923.6795 267.39221 267.39221 122223.16 122223.16 112.25375 112.25375 Loop time of 15.9028 on 1 procs for 1000 steps with 4000 atoms Performance: 5.433 ns/day, 4.417 hours/ns, 62.882 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.707 | 15.707 | 15.707 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04295 | 0.04295 | 0.04295 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.13738 | 0.13738 | 0.13738 | 0.0 | 0.86 Other | | 0.01553 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8223 ave 8223 max 8223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942130 ave 942130 max 942130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942130 Ave neighs/atom = 235.532 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.026529924335, Press = 9.31974702734966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7785.4615 -7785.4615 -7923.6795 -7923.6795 267.39221 267.39221 122223.16 122223.16 112.25375 112.25375 7000 -7785.0251 -7785.0251 -7924.0334 -7924.0334 268.92085 268.92085 122311.2 122311.2 -196.69851 -196.69851 Loop time of 16.2453 on 1 procs for 1000 steps with 4000 atoms Performance: 5.318 ns/day, 4.513 hours/ns, 61.556 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.047 | 16.047 | 16.047 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043457 | 0.043457 | 0.043457 | 0.0 | 0.27 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.13914 | 0.13914 | 0.13914 | 0.0 | 0.86 Other | | 0.01581 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8200 ave 8200 max 8200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 943492 ave 943492 max 943492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943492 Ave neighs/atom = 235.873 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.436872853521, Press = 3.94772229288479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7785.0251 -7785.0251 -7924.0334 -7924.0334 268.92085 268.92085 122311.2 122311.2 -196.69851 -196.69851 8000 -7781.6331 -7781.6331 -7925.4349 -7925.4349 278.19433 278.19433 122217.99 122217.99 132.09997 132.09997 Loop time of 16.4982 on 1 procs for 1000 steps with 4000 atoms Performance: 5.237 ns/day, 4.583 hours/ns, 60.613 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.298 | 16.298 | 16.298 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04404 | 0.04404 | 0.04404 | 0.0 | 0.27 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1403 | 0.1403 | 0.1403 | 0.0 | 0.85 Other | | 0.016 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8207 ave 8207 max 8207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942362 ave 942362 max 942362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942362 Ave neighs/atom = 235.59 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.275962821004, Press = 5.19682008960891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7781.6331 -7781.6331 -7925.4349 -7925.4349 278.19433 278.19433 122217.99 122217.99 132.09997 132.09997 9000 -7780.0126 -7780.0126 -7921.5879 -7921.5879 273.88699 273.88699 122323.5 122323.5 -123.90451 -123.90451 Loop time of 16.0544 on 1 procs for 1000 steps with 4000 atoms Performance: 5.382 ns/day, 4.460 hours/ns, 62.288 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.859 | 15.859 | 15.859 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042435 | 0.042435 | 0.042435 | 0.0 | 0.26 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.13747 | 0.13747 | 0.13747 | 0.0 | 0.86 Other | | 0.01534 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8210 ave 8210 max 8210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 943180 ave 943180 max 943180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943180 Ave neighs/atom = 235.795 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.162037403374, Press = 3.33559634188789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7780.0126 -7780.0126 -7921.5879 -7921.5879 273.88699 273.88699 122323.5 122323.5 -123.90451 -123.90451 10000 -7779.023 -7779.023 -7919.7939 -7919.7939 272.331 272.331 122294.17 122294.17 28.544059 28.544059 Loop time of 15.9126 on 1 procs for 1000 steps with 4000 atoms Performance: 5.430 ns/day, 4.420 hours/ns, 62.843 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.719 | 15.719 | 15.719 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042128 | 0.042128 | 0.042128 | 0.0 | 0.26 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.13642 | 0.13642 | 0.13642 | 0.0 | 0.86 Other | | 0.01519 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8203 ave 8203 max 8203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942364 ave 942364 max 942364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942364 Ave neighs/atom = 235.591 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.107082475535, Press = 3.49088567774302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7779.023 -7779.023 -7919.7939 -7919.7939 272.331 272.331 122294.17 122294.17 28.544059 28.544059 11000 -7781.9411 -7781.9411 -7922.4734 -7922.4734 271.86917 271.86917 122345.12 122345.12 -224.30991 -224.30991 Loop time of 15.1026 on 1 procs for 1000 steps with 4000 atoms Performance: 5.721 ns/day, 4.195 hours/ns, 66.214 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.917 | 14.917 | 14.917 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040293 | 0.040293 | 0.040293 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13161 | 0.13161 | 0.13161 | 0.0 | 0.87 Other | | 0.01414 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8203 ave 8203 max 8203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942470 ave 942470 max 942470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942470 Ave neighs/atom = 235.618 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.118570905757, Press = 3.32362469770997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7781.9411 -7781.9411 -7922.4734 -7922.4734 271.86917 271.86917 122345.12 122345.12 -224.30991 -224.30991 12000 -7778.5584 -7778.5584 -7919.3141 -7919.3141 272.30157 272.30157 122378.8 122378.8 -224.66334 -224.66334 Loop time of 14.5724 on 1 procs for 1000 steps with 4000 atoms Performance: 5.929 ns/day, 4.048 hours/ns, 68.623 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.391 | 14.391 | 14.391 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039468 | 0.039468 | 0.039468 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12872 | 0.12872 | 0.12872 | 0.0 | 0.88 Other | | 0.01357 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8208 ave 8208 max 8208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942090 ave 942090 max 942090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942090 Ave neighs/atom = 235.523 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.174165327009, Press = 2.12239286746183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7778.5584 -7778.5584 -7919.3141 -7919.3141 272.30157 272.30157 122378.8 122378.8 -224.66334 -224.66334 13000 -7783.0332 -7783.0332 -7926.7443 -7926.7443 278.01895 278.01895 122376.24 122376.24 -436.36708 -436.36708 Loop time of 14.9391 on 1 procs for 1000 steps with 4000 atoms Performance: 5.783 ns/day, 4.150 hours/ns, 66.939 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.754 | 14.754 | 14.754 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04018 | 0.04018 | 0.04018 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.13078 | 0.13078 | 0.13078 | 0.0 | 0.88 Other | | 0.014 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8200 ave 8200 max 8200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941742 ave 941742 max 941742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941742 Ave neighs/atom = 235.435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.397205844796, Press = 1.19378162261538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7783.0332 -7783.0332 -7926.7443 -7926.7443 278.01895 278.01895 122376.24 122376.24 -436.36708 -436.36708 14000 -7780.8608 -7780.8608 -7922.8906 -7922.8906 274.76636 274.76636 122619.16 122619.16 -1163.1723 -1163.1723 Loop time of 14.9722 on 1 procs for 1000 steps with 4000 atoms Performance: 5.771 ns/day, 4.159 hours/ns, 66.790 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.786 | 14.786 | 14.786 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040305 | 0.040305 | 0.040305 | 0.0 | 0.27 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13141 | 0.13141 | 0.13141 | 0.0 | 0.88 Other | | 0.01413 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8204 ave 8204 max 8204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941944 ave 941944 max 941944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941944 Ave neighs/atom = 235.486 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.374732376627, Press = 1.50142047325335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7780.8608 -7780.8608 -7922.8906 -7922.8906 274.76636 274.76636 122619.16 122619.16 -1163.1723 -1163.1723 15000 -7781.5775 -7781.5775 -7923.8018 -7923.8018 275.14246 275.14246 122374.51 122374.51 -355.10688 -355.10688 Loop time of 14.7331 on 1 procs for 1000 steps with 4000 atoms Performance: 5.864 ns/day, 4.093 hours/ns, 67.875 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.55 | 14.55 | 14.55 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039924 | 0.039924 | 0.039924 | 0.0 | 0.27 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.12964 | 0.12964 | 0.12964 | 0.0 | 0.88 Other | | 0.01383 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8200 ave 8200 max 8200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 939382 ave 939382 max 939382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 939382 Ave neighs/atom = 234.845 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.244380752192, Press = -0.374362060309854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7781.5775 -7781.5775 -7923.8018 -7923.8018 275.14246 275.14246 122374.51 122374.51 -355.10688 -355.10688 16000 -7783.1106 -7783.1106 -7922.5516 -7922.5516 269.75808 269.75808 122316.48 122316.48 -144.1939 -144.1939 Loop time of 14.7948 on 1 procs for 1000 steps with 4000 atoms Performance: 5.840 ns/day, 4.110 hours/ns, 67.591 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.611 | 14.611 | 14.611 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039853 | 0.039853 | 0.039853 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1303 | 0.1303 | 0.1303 | 0.0 | 0.88 Other | | 0.01375 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8203 ave 8203 max 8203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941790 ave 941790 max 941790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941790 Ave neighs/atom = 235.447 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 122276.480353278 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0