# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.850998885929584*${_u_distance} variable latticeconst_converted equal 2.850998885929584*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85099888592958 Lattice spacing in x,y,z = 2.851 2.851 2.851 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.51 28.51 28.51) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000309944 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*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' Fe 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 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23173.4738848457 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.4738848457/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.4738848457/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.4738848457/(1*1*${_u_distance}) variable V0_metal equal 23173.4738848457/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23173.4738848457*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23173.4738848457 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 9 9 9 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) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8489.4168 -8489.4168 -8559.9963 -8559.9963 273.15 273.15 23173.474 23173.474 3253.1873 3253.1873 1000 -8422.5117 -8422.5117 -8490.0553 -8490.0553 261.40049 261.40049 23467.16 23467.16 1513.6368 1513.6368 Loop time of 179.325 on 1 procs for 1000 steps with 2000 atoms Performance: 0.482 ns/day, 49.812 hours/ns, 5.576 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 178.71 | 178.71 | 178.71 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057662 | 0.057662 | 0.057662 | 0.0 | 0.03 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.42161 | 0.42161 | 0.42161 | 0.0 | 0.24 Other | | 0.133 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136000 ave 136000 max 136000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8422.5117 -8422.5117 -8490.0553 -8490.0553 261.40049 261.40049 23467.16 23467.16 1513.6368 1513.6368 2000 -8418.5209 -8418.5209 -8490.5265 -8490.5265 278.66891 278.66891 23497.762 23497.762 -686.70458 -686.70458 Loop time of 164.801 on 1 procs for 1000 steps with 2000 atoms Performance: 0.524 ns/day, 45.778 hours/ns, 6.068 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.26 | 164.26 | 164.26 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11688 | 0.11688 | 0.11688 | 0.0 | 0.07 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.3558 | 0.3558 | 0.3558 | 0.0 | 0.22 Other | | 0.07227 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122724 ave 122724 max 122724 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245448 ave 245448 max 245448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245448 Ave neighs/atom = 122.724 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8418.5209 -8418.5209 -8490.5265 -8490.5265 278.66891 278.66891 23497.762 23497.762 -686.70458 -686.70458 3000 -8423.3281 -8423.3281 -8493.5071 -8493.5071 271.60003 271.60003 23476.321 23476.321 276.15022 276.15022 Loop time of 164.476 on 1 procs for 1000 steps with 2000 atoms Performance: 0.525 ns/day, 45.688 hours/ns, 6.080 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.99 | 163.99 | 163.99 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086501 | 0.086501 | 0.086501 | 0.0 | 0.05 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.32593 | 0.32593 | 0.32593 | 0.0 | 0.20 Other | | 0.07186 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4139 ave 4139 max 4139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122359 ave 122359 max 122359 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244718 ave 244718 max 244718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244718 Ave neighs/atom = 122.359 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8423.3281 -8423.3281 -8493.5071 -8493.5071 271.60003 271.60003 23476.321 23476.321 276.15022 276.15022 4000 -8418.7684 -8418.7684 -8491.1078 -8491.1078 279.96069 279.96069 23488.612 23488.612 -94.594117 -94.594117 Loop time of 163.706 on 1 procs for 1000 steps with 2000 atoms Performance: 0.528 ns/day, 45.474 hours/ns, 6.108 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.19 | 163.19 | 163.19 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055833 | 0.055833 | 0.055833 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38531 | 0.38531 | 0.38531 | 0.0 | 0.24 Other | | 0.07295 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138 ave 4138 max 4138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122603 ave 122603 max 122603 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245206 ave 245206 max 245206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245206 Ave neighs/atom = 122.603 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8418.7684 -8418.7684 -8491.1078 -8491.1078 279.96069 279.96069 23488.612 23488.612 -94.594117 -94.594117 5000 -8422.5224 -8422.5224 -8492.5466 -8492.5466 271.00086 271.00086 23467.577 23467.577 1008.5379 1008.5379 Loop time of 162.313 on 1 procs for 1000 steps with 2000 atoms Performance: 0.532 ns/day, 45.087 hours/ns, 6.161 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.8 | 161.8 | 161.8 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085938 | 0.085938 | 0.085938 | 0.0 | 0.05 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.35658 | 0.35658 | 0.35658 | 0.0 | 0.22 Other | | 0.07171 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122530 ave 122530 max 122530 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245060 ave 245060 max 245060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245060 Ave neighs/atom = 122.53 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 270.658290932797, Press = -11.6149271705673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8422.5224 -8422.5224 -8492.5466 -8492.5466 271.00086 271.00086 23467.577 23467.577 1008.5379 1008.5379 6000 -8422.8934 -8422.8934 -8492.9026 -8492.9026 270.94305 270.94305 23502.338 23502.338 -1774.339 -1774.339 Loop time of 156.891 on 1 procs for 1000 steps with 2000 atoms Performance: 0.551 ns/day, 43.581 hours/ns, 6.374 timesteps/s 25.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.22 | 156.22 | 156.22 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11624 | 0.11624 | 0.11624 | 0.0 | 0.07 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.48041 | 0.48041 | 0.48041 | 0.0 | 0.31 Other | | 0.07189 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140 ave 4140 max 4140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122748 ave 122748 max 122748 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245496 ave 245496 max 245496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245496 Ave neighs/atom = 122.748 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.896158279228, Press = -44.8776045072575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8422.8934 -8422.8934 -8492.9026 -8492.9026 270.94305 270.94305 23502.338 23502.338 -1774.339 -1774.339 7000 -8419.885 -8419.885 -8492.3462 -8492.3462 280.43241 280.43241 23465.51 23465.51 1391.2708 1391.2708 Loop time of 149.683 on 1 procs for 1000 steps with 2000 atoms Performance: 0.577 ns/day, 41.578 hours/ns, 6.681 timesteps/s 27.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.2 | 149.2 | 149.2 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11633 | 0.11633 | 0.11633 | 0.0 | 0.08 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.34965 | 0.34965 | 0.34965 | 0.0 | 0.23 Other | | 0.01166 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122367 ave 122367 max 122367 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244734 ave 244734 max 244734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244734 Ave neighs/atom = 122.367 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 271.725317717328, Press = 19.1764971719177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8419.885 -8419.885 -8492.3462 -8492.3462 280.43241 280.43241 23465.51 23465.51 1391.2708 1391.2708 8000 -8421.3118 -8421.3118 -8492.3355 -8492.3355 274.86897 274.86897 23528.645 23528.645 -3494.0006 -3494.0006 Loop time of 150.219 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.727 hours/ns, 6.657 timesteps/s 27.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.83 | 149.83 | 149.83 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12622 | 0.12622 | 0.12622 | 0.0 | 0.08 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23957 | 0.23957 | 0.23957 | 0.0 | 0.16 Other | | 0.02187 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122741 ave 122741 max 122741 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245482 ave 245482 max 245482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245482 Ave neighs/atom = 122.741 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.214058943624, Press = -10.2413260449165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8421.3118 -8421.3118 -8492.3355 -8492.3355 274.86897 274.86897 23528.645 23528.645 -3494.0006 -3494.0006 9000 -8417.5811 -8417.5811 -8488.7539 -8488.7539 275.44596 275.44596 23447.054 23447.054 3751.131 3751.131 Loop time of 140.004 on 1 procs for 1000 steps with 2000 atoms Performance: 0.617 ns/day, 38.890 hours/ns, 7.143 timesteps/s 28.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.62 | 139.62 | 139.62 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026167 | 0.026167 | 0.026167 | 0.0 | 0.02 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.32129 | 0.32129 | 0.32129 | 0.0 | 0.23 Other | | 0.03179 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122211 ave 122211 max 122211 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244422 ave 244422 max 244422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244422 Ave neighs/atom = 122.211 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.877312401326, Press = -0.970765693235086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8417.5811 -8417.5811 -8488.7539 -8488.7539 275.44596 275.44596 23447.054 23447.054 3751.131 3751.131 10000 -8422.5734 -8422.5734 -8491.7495 -8491.7495 267.71861 267.71861 23494.289 23494.289 -627.59274 -627.59274 Loop time of 136.891 on 1 procs for 1000 steps with 2000 atoms Performance: 0.631 ns/day, 38.025 hours/ns, 7.305 timesteps/s 29.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.46 | 136.46 | 136.46 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10701 | 0.10701 | 0.10701 | 0.0 | 0.08 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.29429 | 0.29429 | 0.29429 | 0.0 | 0.21 Other | | 0.03194 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134 ave 4134 max 4134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122938 ave 122938 max 122938 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245876 ave 245876 max 245876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245876 Ave neighs/atom = 122.938 Neighbor list builds = 0 Dangerous builds = 0 if "${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 23484.8035051419 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0