# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 6.4891187623143205*${_u_distance} variable latticeconst_converted equal 6.4891187623143205*1 lattice diamond ${latticeconst_converted} lattice diamond 6.48911876231432 Lattice spacing in x,y,z = 6.4891188 6.4891188 6.4891188 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (64.891188 64.891188 64.891188) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 118.71*${_u_mass} variable mass_converted equal 118.71*1 kim_interactions Sn #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KimJeonLee_2015_MgSn__MO_935641703527_000 pair_coeff * * Sn #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 118.71 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 273248.110660992 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 273248.110660992/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 273248.110660992/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 273248.110660992/(1*1*${_u_distance}) variable V0_metal equal 273248.110660992/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 273248.110660992*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 273248.110660992 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.440 | 5.440 | 5.440 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -24836.805 -24836.805 -25119.228 -25119.228 273.15 273.15 273248.11 273248.11 1103.9959 1103.9959 1000 -24523.29 -24523.29 -24815.189 -24815.189 282.31377 282.31377 276958.18 276958.18 -56.766996 -56.766996 Loop time of 269.825 on 1 procs for 1000 steps with 8000 atoms Performance: 0.320 ns/day, 74.951 hours/ns, 3.706 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 269.25 | 269.25 | 269.25 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069692 | 0.069692 | 0.069692 | 0.0 | 0.03 Output | 6.17e-05 | 6.17e-05 | 6.17e-05 | 0.0 | 0.00 Modify | 0.45169 | 0.45169 | 0.45169 | 0.0 | 0.17 Other | | 0.0546 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560000.0 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 70.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.442 | 5.442 | 5.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -24523.29 -24523.29 -24815.189 -24815.189 282.31377 282.31377 276958.18 276958.18 -56.766996 -56.766996 2000 -24555.357 -24555.357 -24838.114 -24838.114 273.47243 273.47243 276615.18 276615.18 74.755942 74.755942 Loop time of 248.108 on 1 procs for 1000 steps with 8000 atoms Performance: 0.348 ns/day, 68.919 hours/ns, 4.031 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 247.43 | 247.43 | 247.43 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094412 | 0.094412 | 0.094412 | 0.0 | 0.04 Output | 5.91e-05 | 5.91e-05 | 5.91e-05 | 0.0 | 0.00 Modify | 0.54815 | 0.54815 | 0.54815 | 0.0 | 0.22 Other | | 0.03436 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6764.00 ave 6764 max 6764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 475680.0 ave 475680 max 475680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475680 Ave neighs/atom = 59.460000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.442 | 5.442 | 5.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -24555.357 -24555.357 -24838.114 -24838.114 273.47243 273.47243 276615.18 276615.18 74.755942 74.755942 3000 -24544.481 -24544.481 -24828.092 -24828.092 274.29775 274.29775 276706.62 276706.62 45.135516 45.135516 Loop time of 247.316 on 1 procs for 1000 steps with 8000 atoms Performance: 0.349 ns/day, 68.699 hours/ns, 4.043 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 246.69 | 246.69 | 246.69 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055073 | 0.055073 | 0.055073 | 0.0 | 0.02 Output | 5.61e-05 | 5.61e-05 | 5.61e-05 | 0.0 | 0.00 Modify | 0.49888 | 0.49888 | 0.49888 | 0.0 | 0.20 Other | | 0.07442 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6761.00 ave 6761 max 6761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 479208.0 ave 479208 max 479208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 479208 Ave neighs/atom = 59.901000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.442 | 5.442 | 5.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -24544.481 -24544.481 -24828.092 -24828.092 274.29775 274.29775 276706.62 276706.62 45.135516 45.135516 4000 -24544.883 -24544.883 -24830.599 -24830.599 276.33382 276.33382 276624.47 276624.47 125.81295 125.81295 Loop time of 243.596 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.665 hours/ns, 4.105 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242.94 | 242.94 | 242.94 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090064 | 0.090064 | 0.090064 | 0.0 | 0.04 Output | 4.97e-05 | 4.97e-05 | 4.97e-05 | 0.0 | 0.00 Modify | 0.5071 | 0.5071 | 0.5071 | 0.0 | 0.21 Other | | 0.05475 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6770.00 ave 6770 max 6770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 477838.0 ave 477838 max 477838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 477838 Ave neighs/atom = 59.729750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.442 | 5.442 | 5.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -24544.883 -24544.883 -24830.599 -24830.599 276.33382 276.33382 276624.47 276624.47 125.81295 125.81295 5000 -24550.216 -24550.216 -24828.514 -24828.514 269.15995 269.15995 276558.11 276558.11 217.17596 217.17596 Loop time of 243.348 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.597 hours/ns, 4.109 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242.65 | 242.65 | 242.65 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075909 | 0.075909 | 0.075909 | 0.0 | 0.03 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.58389 | 0.58389 | 0.58389 | 0.0 | 0.24 Other | | 0.03695 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6769.00 ave 6769 max 6769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 478432.0 ave 478432 max 478432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 478432 Ave neighs/atom = 59.804000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.613715877757, Press = -116.46418560503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.442 | 5.442 | 5.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -24550.216 -24550.216 -24828.514 -24828.514 269.15995 269.15995 276558.11 276558.11 217.17596 217.17596 6000 -24550.391 -24550.391 -24831.591 -24831.591 271.9665 271.9665 276471.56 276471.56 336.30402 336.30402 Loop time of 250.509 on 1 procs for 1000 steps with 8000 atoms Performance: 0.345 ns/day, 69.586 hours/ns, 3.992 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 249.86 | 249.86 | 249.86 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049504 | 0.049504 | 0.049504 | 0.0 | 0.02 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.56216 | 0.56216 | 0.56216 | 0.0 | 0.22 Other | | 0.03444 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6784.00 ave 6784 max 6784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 478222.0 ave 478222 max 478222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 478222 Ave neighs/atom = 59.777750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.196881383883, Press = 7.99916380544913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.442 | 5.442 | 5.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -24550.391 -24550.391 -24831.591 -24831.591 271.9665 271.9665 276471.56 276471.56 336.30402 336.30402 7000 -24538.854 -24538.854 -24825.976 -24825.976 277.69426 277.69426 277035.99 277035.99 -415.91588 -415.91588 Loop time of 228.744 on 1 procs for 1000 steps with 8000 atoms Performance: 0.378 ns/day, 63.540 hours/ns, 4.372 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.18 | 228.18 | 228.18 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089985 | 0.089985 | 0.089985 | 0.0 | 0.04 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.39235 | 0.39235 | 0.39235 | 0.0 | 0.17 Other | | 0.08446 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6781.00 ave 6781 max 6781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 480040.0 ave 480040 max 480040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 480040 Ave neighs/atom = 60.005000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.065438231198, Press = -4.67798503883797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.442 | 5.442 | 5.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -24538.854 -24538.854 -24825.976 -24825.976 277.69426 277.69426 277035.99 277035.99 -415.91588 -415.91588 8000 -24554.888 -24554.888 -24830.016 -24830.016 266.09395 266.09395 276685.44 276685.44 9.7306951 9.7306951 Loop time of 233.656 on 1 procs for 1000 steps with 8000 atoms Performance: 0.370 ns/day, 64.904 hours/ns, 4.280 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.07 | 233.07 | 233.07 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11226 | 0.11226 | 0.11226 | 0.0 | 0.05 Output | 4.52e-05 | 4.52e-05 | 4.52e-05 | 0.0 | 0.00 Modify | 0.44168 | 0.44168 | 0.44168 | 0.0 | 0.19 Other | | 0.03458 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6778.00 ave 6778 max 6778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 474932.0 ave 474932 max 474932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474932 Ave neighs/atom = 59.366500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.004065699248, Press = -2.05322609361597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.442 | 5.442 | 5.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -24554.888 -24554.888 -24830.016 -24830.016 266.09395 266.09395 276685.44 276685.44 9.7306951 9.7306951 9000 -24538.147 -24538.147 -24830.019 -24830.019 282.28707 282.28707 276979.75 276979.75 -344.34212 -344.34212 Loop time of 229.777 on 1 procs for 1000 steps with 8000 atoms Performance: 0.376 ns/day, 63.827 hours/ns, 4.352 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 229.23 | 229.23 | 229.23 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09625 | 0.09625 | 0.09625 | 0.0 | 0.04 Output | 4.57e-05 | 4.57e-05 | 4.57e-05 | 0.0 | 0.00 Modify | 0.4133 | 0.4133 | 0.4133 | 0.0 | 0.18 Other | | 0.0358 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6783.00 ave 6783 max 6783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 477560.0 ave 477560 max 477560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 477560 Ave neighs/atom = 59.695000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.036334719334, Press = -1.93490780238146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.442 | 5.442 | 5.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -24538.147 -24538.147 -24830.019 -24830.019 282.28707 282.28707 276979.75 276979.75 -344.34212 -344.34212 10000 -24548.027 -24548.027 -24829.63 -24829.63 272.35591 272.35591 276624.92 276624.92 155.48331 155.48331 Loop time of 223.623 on 1 procs for 1000 steps with 8000 atoms Performance: 0.386 ns/day, 62.117 hours/ns, 4.472 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 223.09 | 223.09 | 223.09 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090372 | 0.090372 | 0.090372 | 0.0 | 0.04 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.39012 | 0.39012 | 0.39012 | 0.0 | 0.17 Other | | 0.0545 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6763.00 ave 6763 max 6763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 475518.0 ave 475518 max 475518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475518 Ave neighs/atom = 59.439750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.149325225919, Press = -3.82341348376339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.442 | 5.442 | 5.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -24548.027 -24548.027 -24829.63 -24829.63 272.35591 272.35591 276624.92 276624.92 155.48331 155.48331 11000 -24547.783 -24547.783 -24826.26 -24826.26 269.33298 269.33298 276550.03 276550.03 268.86315 268.86315 Loop time of 225.03 on 1 procs for 1000 steps with 8000 atoms Performance: 0.384 ns/day, 62.508 hours/ns, 4.444 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 224.41 | 224.41 | 224.41 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070218 | 0.070218 | 0.070218 | 0.0 | 0.03 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.47826 | 0.47826 | 0.47826 | 0.0 | 0.21 Other | | 0.06813 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6758.00 ave 6758 max 6758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 478172.0 ave 478172 max 478172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 478172 Ave neighs/atom = 59.771500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.112309002871, Press = 0.65744832922565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.442 | 5.442 | 5.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -24547.783 -24547.783 -24826.26 -24826.26 269.33298 269.33298 276550.03 276550.03 268.86315 268.86315 12000 -24544.964 -24544.964 -24826.765 -24826.765 272.54779 272.54779 276825.33 276825.33 -119.69122 -119.69122 Loop time of 231.795 on 1 procs for 1000 steps with 8000 atoms Performance: 0.373 ns/day, 64.387 hours/ns, 4.314 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.24 | 231.24 | 231.24 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069458 | 0.069458 | 0.069458 | 0.0 | 0.03 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.42354 | 0.42354 | 0.42354 | 0.0 | 0.18 Other | | 0.06419 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6791.00 ave 6791 max 6791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 478918.0 ave 478918 max 478918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 478918 Ave neighs/atom = 59.864750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 276713.820217921 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0