# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.36352859139443*${_u_distance} variable latticeconst_converted equal 5.36352859139443*1 lattice fcc ${latticeconst_converted} lattice fcc 5.36352859139443 Lattice spacing in x,y,z = 5.36353 5.36353 5.36353 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (53.6353 53.6353 53.6353) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000452995 secs variable mass_converted equal 87.62*${_u_mass} variable mass_converted equal 87.62*1 # specify which KIM Model to use pair_style kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 pair_coeff * * Sr mass 1 ${mass_converted} mass 1 87.62 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 154294.981313303 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 154294.981313303/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 154294.981313303/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 154294.981313303/(1*1*${_u_distance}) variable V0_metal equal 154294.981313303/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 154294.981313303*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 154294.981313303 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 20.93 | 20.93 | 20.93 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -4318.3909 -4318.3909 -4459.5852 -4459.5852 273.15 273.15 154294.98 154294.98 977.43443 977.43443 1000 -4157.2461 -4157.2461 -4302.5432 -4302.5432 281.087 281.087 158306.02 158306.02 223.53906 223.53906 Loop time of 55.9716 on 1 procs for 1000 steps with 4000 atoms Performance: 1.544 ns/day, 15.548 hours/ns, 17.866 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.977 | 54.977 | 54.977 | 0.0 | 98.22 Neigh | 0.25407 | 0.25407 | 0.25407 | 0.0 | 0.45 Comm | 0.22665 | 0.22665 | 0.22665 | 0.0 | 0.40 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.42806 | 0.42806 | 0.42806 | 0.0 | 0.76 Other | | 0.08627 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 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: 3.76068e+06 ave 3.76068e+06 max 3.76068e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3760676 Ave neighs/atom = 940.169 Neighbor list builds = 1 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -4157.2461 -4157.2461 -4302.5432 -4302.5432 281.087 281.087 158306.02 158306.02 223.53906 223.53906 2000 -4175.1638 -4175.1638 -4313.4645 -4313.4645 267.55218 267.55218 158019.26 158019.26 240.75262 240.75262 Loop time of 52.028 on 1 procs for 1000 steps with 4000 atoms Performance: 1.661 ns/day, 14.452 hours/ns, 19.220 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.42 | 51.42 | 51.42 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22297 | 0.22297 | 0.22297 | 0.0 | 0.43 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.29814 | 0.29814 | 0.29814 | 0.0 | 0.57 Other | | 0.08644 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76143e+06 ave 3.76143e+06 max 3.76143e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3761432 Ave neighs/atom = 940.358 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -4175.1638 -4175.1638 -4313.4645 -4313.4645 267.55218 267.55218 158019.26 158019.26 240.75262 240.75262 3000 -4167.4408 -4167.4408 -4308.3309 -4308.3309 272.56141 272.56141 158213.39 158213.39 97.585067 97.585067 Loop time of 49.6154 on 1 procs for 1000 steps with 4000 atoms Performance: 1.741 ns/day, 13.782 hours/ns, 20.155 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.009 | 49.009 | 49.009 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15321 | 0.15321 | 0.15321 | 0.0 | 0.31 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.42748 | 0.42748 | 0.42748 | 0.0 | 0.86 Other | | 0.0261 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.7657e+06 ave 3.7657e+06 max 3.7657e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3765696 Ave neighs/atom = 941.424 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -4167.4408 -4167.4408 -4308.3309 -4308.3309 272.56141 272.56141 158213.39 158213.39 97.585067 97.585067 4000 -4176.3397 -4176.3397 -4313.8389 -4313.8389 266.00169 266.00169 158259.07 158259.07 -315.1629 -315.1629 Loop time of 51.0243 on 1 procs for 1000 steps with 4000 atoms Performance: 1.693 ns/day, 14.173 hours/ns, 19.598 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.339 | 50.339 | 50.339 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22186 | 0.22186 | 0.22186 | 0.0 | 0.43 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.00 Modify | 0.41703 | 0.41703 | 0.41703 | 0.0 | 0.82 Other | | 0.04618 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76284e+06 ave 3.76284e+06 max 3.76284e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3762836 Ave neighs/atom = 940.709 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -4176.3397 -4176.3397 -4313.8389 -4313.8389 266.00169 266.00169 158259.07 158259.07 -315.1629 -315.1629 5000 -4164.6353 -4164.6353 -4308.2443 -4308.2443 277.82133 277.82133 158297.82 158297.82 -52.714028 -52.714028 Loop time of 47.6371 on 1 procs for 1000 steps with 4000 atoms Performance: 1.814 ns/day, 13.233 hours/ns, 20.992 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.085 | 47.085 | 47.085 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22148 | 0.22148 | 0.22148 | 0.0 | 0.46 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29775 | 0.29775 | 0.29775 | 0.0 | 0.63 Other | | 0.03302 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76239e+06 ave 3.76239e+06 max 3.76239e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3762388 Ave neighs/atom = 940.597 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 275.369490562912, Press = -135.061289233342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -4164.6353 -4164.6353 -4308.2443 -4308.2443 277.82133 277.82133 158297.82 158297.82 -52.714028 -52.714028 6000 -4173.1512 -4173.1512 -4312.6692 -4312.6692 269.90709 269.90709 158113.98 158113.98 84.434696 84.434696 Loop time of 47.5504 on 1 procs for 1000 steps with 4000 atoms Performance: 1.817 ns/day, 13.208 hours/ns, 21.030 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.885 | 46.885 | 46.885 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23186 | 0.23186 | 0.23186 | 0.0 | 0.49 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34676 | 0.34676 | 0.34676 | 0.0 | 0.73 Other | | 0.08641 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76197e+06 ave 3.76197e+06 max 3.76197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3761972 Ave neighs/atom = 940.493 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.495420192799, Press = -0.19249163788671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -4173.1512 -4173.1512 -4312.6692 -4312.6692 269.90709 269.90709 158113.98 158113.98 84.434696 84.434696 7000 -4171.3726 -4171.3726 -4314.1319 -4314.1319 276.17742 276.17742 158305.54 158305.54 -421.60325 -421.60325 Loop time of 49.1898 on 1 procs for 1000 steps with 4000 atoms Performance: 1.756 ns/day, 13.664 hours/ns, 20.329 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.454 | 48.454 | 48.454 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1628 | 0.1628 | 0.1628 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48671 | 0.48671 | 0.48671 | 0.0 | 0.99 Other | | 0.0864 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76419e+06 ave 3.76419e+06 max 3.76419e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3764186 Ave neighs/atom = 941.047 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.482100357163, Press = -0.0691970028010189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -4171.3726 -4171.3726 -4314.1319 -4314.1319 276.17742 276.17742 158305.54 158305.54 -421.60325 -421.60325 8000 -4169.5231 -4169.5231 -4314.2095 -4314.2095 279.90565 279.90565 158279.65 158279.65 -337.17466 -337.17466 Loop time of 49.4859 on 1 procs for 1000 steps with 4000 atoms Performance: 1.746 ns/day, 13.746 hours/ns, 20.208 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.898 | 48.898 | 48.898 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17143 | 0.17143 | 0.17143 | 0.0 | 0.35 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.33008 | 0.33008 | 0.33008 | 0.0 | 0.67 Other | | 0.08653 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76176e+06 ave 3.76176e+06 max 3.76176e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3761758 Ave neighs/atom = 940.439 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.302454277114, Press = -4.18265340588783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -4169.5231 -4169.5231 -4314.2095 -4314.2095 279.90565 279.90565 158279.65 158279.65 -337.17466 -337.17466 9000 -4170.9466 -4170.9466 -4309.8575 -4309.8575 268.73248 268.73248 158112.12 158112.12 232.00117 232.00117 Loop time of 49.2666 on 1 procs for 1000 steps with 4000 atoms Performance: 1.754 ns/day, 13.685 hours/ns, 20.298 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.634 | 48.634 | 48.634 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24292 | 0.24292 | 0.24292 | 0.0 | 0.49 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.3634 | 0.3634 | 0.3634 | 0.0 | 0.74 Other | | 0.02624 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76218e+06 ave 3.76218e+06 max 3.76218e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3762178 Ave neighs/atom = 940.544 Neighbor list builds = 0 Dangerous builds = 0 if "${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 158191.311959055 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0