# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.049999177455902*${_u_distance} variable latticeconst_converted equal 4.049999177455902*1 lattice fcc ${latticeconst_converted} lattice fcc 4.0499991774559 Lattice spacing in x,y,z = 4.05 4.05 4.05 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.5 40.5 40.5) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.010566 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style meam/c pair_coeff * * ./SM_656517352485_000-files/b'library.meam' Al Si Mg Cu Fe ./SM_656517352485_000-files/b'AlSiMgCuFe.meam' Al Reading potential file ./SM_656517352485_000-files/b'library.meam' with DATE: 2012-06-29 Reading potential file ./SM_656517352485_000-files/b'AlSiMgCuFe.meam' with DATE: 2012-06-29 mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 66430.0845246695 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.0845246695/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.0845246695/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.0845246695/(1*1*${_u_distance}) variable V0_metal equal 66430.0845246695/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66430.0845246695*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66430.0845246695 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13270.806 -13270.806 -13412 -13412 273.15 273.15 66430.085 66430.085 2270.2408 2270.2408 1000 -13120.209 -13120.209 -13273.11 -13273.11 295.7962 295.7962 67143.487 67143.487 698.97396 698.97396 Loop time of 192.858 on 1 procs for 1000 steps with 4000 atoms Performance: 0.448 ns/day, 53.572 hours/ns, 5.185 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.29 | 192.29 | 192.29 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11824 | 0.11824 | 0.11824 | 0.0 | 0.06 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.38535 | 0.38535 | 0.38535 | 0.0 | 0.20 Other | | 0.06024 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156000 ave 156000 max 156000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.14 | 15.14 | 15.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13120.209 -13120.209 -13273.11 -13273.11 295.7962 295.7962 67143.487 67143.487 698.97396 698.97396 2000 -13131.608 -13131.608 -13269.741 -13269.741 267.22679 267.22679 67187.628 67187.628 81.418125 81.418125 Loop time of 203.425 on 1 procs for 1000 steps with 4000 atoms Performance: 0.425 ns/day, 56.507 hours/ns, 4.916 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.79 | 202.79 | 202.79 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098766 | 0.098766 | 0.098766 | 0.0 | 0.05 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.45666 | 0.45666 | 0.45666 | 0.0 | 0.22 Other | | 0.07999 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161867 ave 161867 max 161867 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323734 ave 323734 max 323734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323734 Ave neighs/atom = 80.9335 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.14 | 15.14 | 15.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13131.608 -13131.608 -13269.741 -13269.741 267.22679 267.22679 67187.628 67187.628 81.418125 81.418125 3000 -13125.199 -13125.199 -13267.45 -13267.45 275.19557 275.19557 67241.152 67241.152 -379.57501 -379.57501 Loop time of 207.274 on 1 procs for 1000 steps with 4000 atoms Performance: 0.417 ns/day, 57.576 hours/ns, 4.825 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.76 | 206.76 | 206.76 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078929 | 0.078929 | 0.078929 | 0.0 | 0.04 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.37796 | 0.37796 | 0.37796 | 0.0 | 0.18 Other | | 0.05988 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161686 ave 161686 max 161686 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323372 ave 323372 max 323372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323372 Ave neighs/atom = 80.843 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.14 | 15.14 | 15.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13125.199 -13125.199 -13267.45 -13267.45 275.19557 275.19557 67241.152 67241.152 -379.57501 -379.57501 4000 -13128.208 -13128.208 -13272.474 -13272.474 279.09093 279.09093 67248.769 67248.769 -647.19747 -647.19747 Loop time of 216.217 on 1 procs for 1000 steps with 4000 atoms Performance: 0.400 ns/day, 60.060 hours/ns, 4.625 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.63 | 215.63 | 215.63 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1392 | 0.1392 | 0.1392 | 0.0 | 0.06 Output | 0.020092 | 0.020092 | 0.020092 | 0.0 | 0.01 Modify | 0.36775 | 0.36775 | 0.36775 | 0.0 | 0.17 Other | | 0.06057 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161540 ave 161540 max 161540 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323080 ave 323080 max 323080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323080 Ave neighs/atom = 80.77 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.14 | 15.14 | 15.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13128.208 -13128.208 -13272.474 -13272.474 279.09093 279.09093 67248.769 67248.769 -647.19747 -647.19747 5000 -13128.092 -13128.092 -13268.48 -13268.48 271.59187 271.59187 67212.832 67212.832 -118.44445 -118.44445 Loop time of 213.061 on 1 procs for 1000 steps with 4000 atoms Performance: 0.406 ns/day, 59.184 hours/ns, 4.693 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 212.53 | 212.53 | 212.53 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11219 | 0.11219 | 0.11219 | 0.0 | 0.05 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32251 | 0.32251 | 0.32251 | 0.0 | 0.15 Other | | 0.1001 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161645 ave 161645 max 161645 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323290 ave 323290 max 323290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323290 Ave neighs/atom = 80.8225 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.339515544425, Press = -308.789390948098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.14 | 15.14 | 15.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13128.092 -13128.092 -13268.48 -13268.48 271.59187 271.59187 67212.832 67212.832 -118.44445 -118.44445 6000 -13125.524 -13125.524 -13265.723 -13265.723 271.22486 271.22486 67163.637 67163.637 564.27592 564.27592 Loop time of 211.985 on 1 procs for 1000 steps with 4000 atoms Performance: 0.408 ns/day, 58.885 hours/ns, 4.717 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 211.38 | 211.38 | 211.38 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11964 | 0.11964 | 0.11964 | 0.0 | 0.06 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46288 | 0.46288 | 0.46288 | 0.0 | 0.22 Other | | 0.02012 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161719 ave 161719 max 161719 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323438 ave 323438 max 323438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323438 Ave neighs/atom = 80.8595 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.57394966705, Press = -38.1087942992654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.14 | 15.14 | 15.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13125.524 -13125.524 -13265.723 -13265.723 271.22486 271.22486 67163.637 67163.637 564.27592 564.27592 7000 -13130.443 -13130.443 -13270.033 -13270.033 270.04704 270.04704 67076.412 67076.412 1342.2378 1342.2378 Loop time of 210.974 on 1 procs for 1000 steps with 4000 atoms Performance: 0.410 ns/day, 58.604 hours/ns, 4.740 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 210.37 | 210.37 | 210.37 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099 | 0.099 | 0.099 | 0.0 | 0.05 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.44205 | 0.44205 | 0.44205 | 0.0 | 0.21 Other | | 0.05995 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161814 ave 161814 max 161814 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323628 ave 323628 max 323628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323628 Ave neighs/atom = 80.907 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.041665925838, Press = -9.90214106239065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13130.443 -13130.443 -13270.033 -13270.033 270.04704 270.04704 67076.412 67076.412 1342.2378 1342.2378 8000 -13126.388 -13126.388 -13271.207 -13271.207 280.16147 280.16147 67120.124 67120.124 927.57183 927.57183 Loop time of 206.324 on 1 procs for 1000 steps with 4000 atoms Performance: 0.419 ns/day, 57.312 hours/ns, 4.847 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.67 | 205.67 | 205.67 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099256 | 0.099256 | 0.099256 | 0.0 | 0.05 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48943 | 0.48943 | 0.48943 | 0.0 | 0.24 Other | | 0.06031 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161902 ave 161902 max 161902 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323804 ave 323804 max 323804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323804 Ave neighs/atom = 80.951 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.029989989338, Press = 1.3706277782419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13126.388 -13126.388 -13271.207 -13271.207 280.16147 280.16147 67120.124 67120.124 927.57183 927.57183 9000 -13130.783 -13130.783 -13270.525 -13270.525 270.3402 270.3402 67172.256 67172.256 240.1806 240.1806 Loop time of 205.762 on 1 procs for 1000 steps with 4000 atoms Performance: 0.420 ns/day, 57.156 hours/ns, 4.860 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.24 | 205.24 | 205.24 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13907 | 0.13907 | 0.13907 | 0.0 | 0.07 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30095 | 0.30095 | 0.30095 | 0.0 | 0.15 Other | | 0.08058 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161798 ave 161798 max 161798 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323596 ave 323596 max 323596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323596 Ave neighs/atom = 80.899 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.012535441921, Press = 1.58045439554512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13130.783 -13130.783 -13270.525 -13270.525 270.3402 270.3402 67172.256 67172.256 240.1806 240.1806 10000 -13127.36 -13127.36 -13268.889 -13268.889 273.79612 273.79612 67224.865 67224.865 -245.41503 -245.41503 Loop time of 205.649 on 1 procs for 1000 steps with 4000 atoms Performance: 0.420 ns/day, 57.125 hours/ns, 4.863 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.03 | 205.03 | 205.03 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079303 | 0.079303 | 0.079303 | 0.0 | 0.04 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.48296 | 0.48296 | 0.48296 | 0.0 | 0.23 Other | | 0.06017 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161731 ave 161731 max 161731 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323462 ave 323462 max 323462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323462 Ave neighs/atom = 80.8655 Neighbor list builds = 0 Dangerous builds = 0 if "${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 67201.5815327714 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0