# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.431000009179116*${_u_distance} variable latticeconst_converted equal 5.431000009179116*1 lattice diamond ${latticeconst_converted} lattice diamond 5.43100000917912 Lattice spacing in x,y,z = 5.431 5.431 5.431 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (54.31 54.31 54.31) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.0208831 secs variable mass_converted equal 28.0855*${_u_mass} variable mass_converted equal 28.0855*1 # specify which KIM Model to use pair_style meam/c pair_coeff * * ./SM_264944083668_000-files/b'library.meam' Si C ./SM_264944083668_000-files/b'SiC.meam' Si Reading potential file ./SM_264944083668_000-files/b'library.meam' with DATE: 2012-06-29 mass 1 ${mass_converted} mass 1 28.0855 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 160191.478803235 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160191.478803235/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160191.478803235/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 160191.478803235/(1*1*${_u_distance}) variable V0_metal equal 160191.478803235/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 160191.478803235*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 160191.478803235 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 19 19 19 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) = 15.77 | 15.77 | 15.77 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36757.576 -36757.576 -37040 -37040 273.15 273.15 160191.48 160191.48 1883.1287 1883.1287 1000 -36449.849 -36449.849 -36733.066 -36733.066 273.91712 273.91712 161690.73 161690.73 275.14022 275.14022 Loop time of 47.7829 on 1 procs for 1000 steps with 8000 atoms Performance: 1.808 ns/day, 13.273 hours/ns, 20.928 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.035 | 47.035 | 47.035 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097781 | 0.097781 | 0.097781 | 0.0 | 0.20 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.61011 | 0.61011 | 0.61011 | 0.0 | 1.28 Other | | 0.04026 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184000 ave 184000 max 184000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36449.849 -36449.849 -36733.066 -36733.066 273.91712 273.91712 161690.73 161690.73 275.14022 275.14022 2000 -36479.028 -36479.028 -36753.247 -36753.247 265.21443 265.21443 161689.48 161689.48 -208.80605 -208.80605 Loop time of 45.6916 on 1 procs for 1000 steps with 8000 atoms Performance: 1.891 ns/day, 12.692 hours/ns, 21.886 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.956 | 44.956 | 44.956 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098512 | 0.098512 | 0.098512 | 0.0 | 0.22 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.55412 | 0.55412 | 0.55412 | 0.0 | 1.21 Other | | 0.08287 | | | 0.18 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174996 ave 174996 max 174996 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 349992 ave 349992 max 349992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349992 Ave neighs/atom = 43.749 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36479.028 -36479.028 -36753.247 -36753.247 265.21443 265.21443 161689.48 161689.48 -208.80605 -208.80605 3000 -36464.501 -36464.501 -36749.211 -36749.211 275.36063 275.36063 161679.72 161679.72 -50.037284 -50.037284 Loop time of 47.5085 on 1 procs for 1000 steps with 8000 atoms Performance: 1.819 ns/day, 13.197 hours/ns, 21.049 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.616 | 46.616 | 46.616 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11652 | 0.11652 | 0.11652 | 0.0 | 0.25 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.69578 | 0.69578 | 0.69578 | 0.0 | 1.46 Other | | 0.08051 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175495 ave 175495 max 175495 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350990 ave 350990 max 350990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350990 Ave neighs/atom = 43.8738 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36464.501 -36464.501 -36749.211 -36749.211 275.36063 275.36063 161679.72 161679.72 -50.037284 -50.037284 4000 -36471.287 -36471.287 -36750.969 -36750.969 270.49736 270.49736 161608.65 161608.65 254.51116 254.51116 Loop time of 47.7578 on 1 procs for 1000 steps with 8000 atoms Performance: 1.809 ns/day, 13.266 hours/ns, 20.939 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.858 | 46.858 | 46.858 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096246 | 0.096246 | 0.096246 | 0.0 | 0.20 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.74415 | 0.74415 | 0.74415 | 0.0 | 1.56 Other | | 0.05977 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175356 ave 175356 max 175356 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350712 ave 350712 max 350712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350712 Ave neighs/atom = 43.839 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36471.287 -36471.287 -36750.969 -36750.969 270.49736 270.49736 161608.65 161608.65 254.51116 254.51116 5000 -36471.945 -36471.945 -36749.671 -36749.671 268.60657 268.60657 161601.48 161601.48 271.15071 271.15071 Loop time of 51.546 on 1 procs for 1000 steps with 8000 atoms Performance: 1.676 ns/day, 14.318 hours/ns, 19.400 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.685 | 50.685 | 50.685 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095833 | 0.095833 | 0.095833 | 0.0 | 0.19 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.70447 | 0.70447 | 0.70447 | 0.0 | 1.37 Other | | 0.06025 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175451 ave 175451 max 175451 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350902 ave 350902 max 350902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350902 Ave neighs/atom = 43.8627 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.27798358885, Press = 99.8299271975134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36471.945 -36471.945 -36749.671 -36749.671 268.60657 268.60657 161601.48 161601.48 271.15071 271.15071 6000 -36467.104 -36467.104 -36757.423 -36757.423 280.78513 280.78513 161749.26 161749.26 -632.66905 -632.66905 Loop time of 50.1055 on 1 procs for 1000 steps with 8000 atoms Performance: 1.724 ns/day, 13.918 hours/ns, 19.958 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.253 | 49.253 | 49.253 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095344 | 0.095344 | 0.095344 | 0.0 | 0.19 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.65755 | 0.65755 | 0.65755 | 0.0 | 1.31 Other | | 0.09915 | | | 0.20 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175287 ave 175287 max 175287 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350574 ave 350574 max 350574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350574 Ave neighs/atom = 43.8218 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.792281452583, Press = 13.8640012563625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36467.104 -36467.104 -36757.423 -36757.423 280.78513 280.78513 161749.26 161749.26 -632.66905 -632.66905 7000 -36474.648 -36474.648 -36760.604 -36760.604 276.56636 276.56636 161784.17 161784.17 -938.54057 -938.54057 Loop time of 49.5324 on 1 procs for 1000 steps with 8000 atoms Performance: 1.744 ns/day, 13.759 hours/ns, 20.189 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.775 | 48.775 | 48.775 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13625 | 0.13625 | 0.13625 | 0.0 | 0.28 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.56104 | 0.56104 | 0.56104 | 0.0 | 1.13 Other | | 0.06031 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175130 ave 175130 max 175130 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350260 ave 350260 max 350260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350260 Ave neighs/atom = 43.7825 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.068558592127, Press = -7.47917039423977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36474.648 -36474.648 -36760.604 -36760.604 276.56636 276.56636 161784.17 161784.17 -938.54057 -938.54057 8000 -36466.458 -36466.458 -36749.041 -36749.041 273.30414 273.30414 161589.41 161589.41 455.05769 455.05769 Loop time of 46.5899 on 1 procs for 1000 steps with 8000 atoms Performance: 1.854 ns/day, 12.942 hours/ns, 21.464 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.897 | 45.897 | 45.897 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11547 | 0.11547 | 0.11547 | 0.0 | 0.25 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.51833 | 0.51833 | 0.51833 | 0.0 | 1.11 Other | | 0.05902 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175178 ave 175178 max 175178 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350356 ave 350356 max 350356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350356 Ave neighs/atom = 43.7945 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.050423057797, Press = -3.14026806570623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36466.458 -36466.458 -36749.041 -36749.041 273.30414 273.30414 161589.41 161589.41 455.05769 455.05769 9000 -36474.277 -36474.277 -36757.718 -36757.718 274.13396 274.13396 161576.06 161576.06 348.53313 348.53313 Loop time of 46.5661 on 1 procs for 1000 steps with 8000 atoms Performance: 1.855 ns/day, 12.935 hours/ns, 21.475 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.722 | 45.722 | 45.722 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075997 | 0.075997 | 0.075997 | 0.0 | 0.16 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.62813 | 0.62813 | 0.62813 | 0.0 | 1.35 Other | | 0.1398 | | | 0.30 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175284 ave 175284 max 175284 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350568 ave 350568 max 350568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350568 Ave neighs/atom = 43.821 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.092214094158, Press = 2.24255063605903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36474.277 -36474.277 -36757.718 -36757.718 274.13396 274.13396 161576.06 161576.06 348.53313 348.53313 10000 -36469.3 -36469.3 -36755.229 -36755.229 276.53914 276.53914 161669.34 161669.34 -135.54818 -135.54818 Loop time of 49.0294 on 1 procs for 1000 steps with 8000 atoms Performance: 1.762 ns/day, 13.619 hours/ns, 20.396 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.203 | 48.203 | 48.203 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096004 | 0.096004 | 0.096004 | 0.0 | 0.20 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.63086 | 0.63086 | 0.63086 | 0.0 | 1.29 Other | | 0.09996 | | | 0.20 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175613 ave 175613 max 175613 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 351226 ave 351226 max 351226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351226 Ave neighs/atom = 43.9032 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.136237167574, Press = 2.02474798808292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36469.3 -36469.3 -36755.229 -36755.229 276.53914 276.53914 161669.34 161669.34 -135.54818 -135.54818 11000 -36464.029 -36464.029 -36746.431 -36746.431 273.12855 273.12855 161750.47 161750.47 -528.46154 -528.46154 Loop time of 45.8565 on 1 procs for 1000 steps with 8000 atoms Performance: 1.884 ns/day, 12.738 hours/ns, 21.807 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.959 | 44.959 | 44.959 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1182 | 0.1182 | 0.1182 | 0.0 | 0.26 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.72034 | 0.72034 | 0.72034 | 0.0 | 1.57 Other | | 0.05858 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175416 ave 175416 max 175416 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350832 ave 350832 max 350832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350832 Ave neighs/atom = 43.854 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.157602309325, Press = -0.48492101732502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36464.029 -36464.029 -36746.431 -36746.431 273.12855 273.12855 161750.47 161750.47 -528.46154 -528.46154 12000 -36472.844 -36472.844 -36756.245 -36756.245 274.09496 274.09496 161584.42 161584.42 329.72558 329.72558 Loop time of 44.2572 on 1 procs for 1000 steps with 8000 atoms Performance: 1.952 ns/day, 12.294 hours/ns, 22.595 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.552 | 43.552 | 43.552 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13619 | 0.13619 | 0.13619 | 0.0 | 0.31 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.52951 | 0.52951 | 0.52951 | 0.0 | 1.20 Other | | 0.03994 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174956 ave 174956 max 174956 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 349912 ave 349912 max 349912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349912 Ave neighs/atom = 43.739 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.286990611549, Press = -4.47432103552155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36472.844 -36472.844 -36756.245 -36756.245 274.09496 274.09496 161584.42 161584.42 329.72558 329.72558 13000 -36476.47 -36476.47 -36755.137 -36755.137 269.51669 269.51669 161483.48 161483.48 827.86915 827.86915 Loop time of 44.5305 on 1 procs for 1000 steps with 8000 atoms Performance: 1.940 ns/day, 12.370 hours/ns, 22.457 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.744 | 43.744 | 43.744 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15549 | 0.15549 | 0.15549 | 0.0 | 0.35 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.541 | 0.541 | 0.541 | 0.0 | 1.21 Other | | 0.08948 | | | 0.20 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175620 ave 175620 max 175620 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 351240 ave 351240 max 351240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351240 Ave neighs/atom = 43.905 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.265948383733, Press = 0.990174298346597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36476.47 -36476.47 -36755.137 -36755.137 269.51669 269.51669 161483.48 161483.48 827.86915 827.86915 14000 -36470.331 -36470.331 -36751.383 -36751.383 271.82334 271.82334 161652.62 161652.62 -27.918366 -27.918366 Loop time of 45.5814 on 1 procs for 1000 steps with 8000 atoms Performance: 1.896 ns/day, 12.661 hours/ns, 21.939 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.901 | 44.901 | 44.901 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076194 | 0.076194 | 0.076194 | 0.0 | 0.17 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.5644 | 0.5644 | 0.5644 | 0.0 | 1.24 Other | | 0.03925 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175630 ave 175630 max 175630 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 351260 ave 351260 max 351260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351260 Ave neighs/atom = 43.9075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.095704507748, Press = 1.96789217769445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36470.331 -36470.331 -36751.383 -36751.383 271.82334 271.82334 161652.62 161652.62 -27.918366 -27.918366 15000 -36474.084 -36474.084 -36754.405 -36754.405 271.11608 271.11608 161724.22 161724.22 -494.43853 -494.43853 Loop time of 39.3575 on 1 procs for 1000 steps with 8000 atoms Performance: 2.195 ns/day, 10.933 hours/ns, 25.408 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.722 | 38.722 | 38.722 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13593 | 0.13593 | 0.13593 | 0.0 | 0.35 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.46032 | 0.46032 | 0.46032 | 0.0 | 1.17 Other | | 0.03957 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175218 ave 175218 max 175218 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350436 ave 350436 max 350436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350436 Ave neighs/atom = 43.8045 Neighbor list builds = 0 Dangerous builds = 0 if "${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 161645.484360128 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0