# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.6148132324218762*${_u_distance} variable latticeconst_converted equal 3.6148132324218762*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61481323242188 Lattice spacing in x,y,z = 3.61481 3.61481 3.61481 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.1481 36.1481 36.1481) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000478029 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_ZhouWadleyJohnson_2001_Cu__MO_380822813353_000 pair_coeff * * Cu mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47234.3115910894 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47234.3115910894/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47234.3115910894/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47234.3115910894/(1*1*${_u_distance}) variable V0_metal equal 47234.3115910894/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47234.3115910894*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47234.3115910894 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.0375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14018.02 -14018.02 -14159.214 -14159.214 273.15 273.15 47234.312 47234.312 3192.8684 3192.8684 1000 -13863.109 -13863.109 -14017.352 -14017.352 298.39322 298.39322 47648.907 47648.907 -1368.3673 -1368.3673 Loop time of 116.732 on 1 procs for 1000 steps with 4000 atoms Performance: 0.740 ns/day, 32.426 hours/ns, 8.567 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.02 | 116.02 | 116.02 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24233 | 0.24233 | 0.24233 | 0.0 | 0.21 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.42439 | 0.42439 | 0.42439 | 0.0 | 0.36 Other | | 0.04498 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.832e+06 ave 1.832e+06 max 1.832e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1832000 Ave neighs/atom = 458 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13863.109 -13863.109 -14017.352 -14017.352 298.39322 298.39322 47648.907 47648.907 -1368.3673 -1368.3673 2000 -13877.207 -13877.207 -14015.902 -14015.902 268.31452 268.31452 47561.671 47561.671 433.94191 433.94191 Loop time of 122.759 on 1 procs for 1000 steps with 4000 atoms Performance: 0.704 ns/day, 34.100 hours/ns, 8.146 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.11 | 122.11 | 122.11 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20442 | 0.20442 | 0.20442 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34099 | 0.34099 | 0.34099 | 0.0 | 0.28 Other | | 0.1046 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13935 ave 13935 max 13935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85349e+06 ave 1.85349e+06 max 1.85349e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1853486 Ave neighs/atom = 463.372 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13877.207 -13877.207 -14015.902 -14015.902 268.31452 268.31452 47561.671 47561.671 433.94191 433.94191 3000 -13870.791 -13870.791 -14013.616 -14013.616 276.30348 276.30348 47607.888 47607.888 -554.31171 -554.31171 Loop time of 111.134 on 1 procs for 1000 steps with 4000 atoms Performance: 0.777 ns/day, 30.871 hours/ns, 8.998 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.48 | 110.48 | 110.48 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20471 | 0.20471 | 0.20471 | 0.0 | 0.18 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.38262 | 0.38262 | 0.38262 | 0.0 | 0.34 Other | | 0.06507 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13910 ave 13910 max 13910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85909e+06 ave 1.85909e+06 max 1.85909e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1859092 Ave neighs/atom = 464.773 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13870.791 -13870.791 -14013.616 -14013.616 276.30348 276.30348 47607.888 47607.888 -554.31171 -554.31171 4000 -13875.067 -13875.067 -14016.832 -14016.832 274.255 274.255 47575.323 47575.323 102.8143 102.8143 Loop time of 94.501 on 1 procs for 1000 steps with 4000 atoms Performance: 0.914 ns/day, 26.250 hours/ns, 10.582 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.972 | 93.972 | 93.972 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14405 | 0.14405 | 0.14405 | 0.0 | 0.15 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.34079 | 0.34079 | 0.34079 | 0.0 | 0.36 Other | | 0.04447 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13876 ave 13876 max 13876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85671e+06 ave 1.85671e+06 max 1.85671e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1856710 Ave neighs/atom = 464.178 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13875.067 -13875.067 -14016.832 -14016.832 274.255 274.255 47575.323 47575.323 102.8143 102.8143 5000 -13871.43 -13871.43 -14012.935 -14012.935 273.7515 273.7515 47586.072 47586.072 134.73607 134.73607 Loop time of 77.7721 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.603 hours/ns, 12.858 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.421 | 77.421 | 77.421 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14433 | 0.14433 | 0.14433 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18187 | 0.18187 | 0.18187 | 0.0 | 0.23 Other | | 0.02474 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13900 ave 13900 max 13900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85842e+06 ave 1.85842e+06 max 1.85842e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1858420 Ave neighs/atom = 464.605 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.397840101853, Press = -735.398516290647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13871.43 -13871.43 -14012.935 -14012.935 273.7515 273.7515 47586.072 47586.072 134.73607 134.73607 6000 -13874.92 -13874.92 -14017.163 -14017.163 275.17715 275.17715 47634.993 47634.993 -1460.8509 -1460.8509 Loop time of 90.0871 on 1 procs for 1000 steps with 4000 atoms Performance: 0.959 ns/day, 25.024 hours/ns, 11.100 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.482 | 89.482 | 89.482 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12339 | 0.12339 | 0.12339 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39731 | 0.39731 | 0.39731 | 0.0 | 0.44 Other | | 0.08445 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13909 ave 13909 max 13909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85761e+06 ave 1.85761e+06 max 1.85761e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1857606 Ave neighs/atom = 464.401 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.332094075235, Press = -3.45446826894761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13874.92 -13874.92 -14017.163 -14017.163 275.17715 275.17715 47634.993 47634.993 -1460.8509 -1460.8509 7000 -13870.362 -13870.362 -14013.772 -14013.772 277.43698 277.43698 47527.733 47527.733 1694.671 1694.671 Loop time of 91.9663 on 1 procs for 1000 steps with 4000 atoms Performance: 0.939 ns/day, 25.546 hours/ns, 10.874 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.326 | 91.326 | 91.326 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12291 | 0.12291 | 0.12291 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39245 | 0.39245 | 0.39245 | 0.0 | 0.43 Other | | 0.1244 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13912 ave 13912 max 13912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85513e+06 ave 1.85513e+06 max 1.85513e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1855126 Ave neighs/atom = 463.781 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.149641297755, Press = -16.3784021292574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13870.362 -13870.362 -14013.772 -14013.772 277.43698 277.43698 47527.733 47527.733 1694.671 1694.671 8000 -13876.421 -13876.421 -14016.448 -14016.448 270.8905 270.8905 47615.262 47615.262 -907.03771 -907.03771 Loop time of 81.31 on 1 procs for 1000 steps with 4000 atoms Performance: 1.063 ns/day, 22.586 hours/ns, 12.299 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.907 | 80.907 | 80.907 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14305 | 0.14305 | 0.14305 | 0.0 | 0.18 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.2158 | 0.2158 | 0.2158 | 0.0 | 0.27 Other | | 0.04441 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13911 ave 13911 max 13911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.86197e+06 ave 1.86197e+06 max 1.86197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1861974 Ave neighs/atom = 465.493 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.295994324271, Press = -16.8983386905236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13876.421 -13876.421 -14016.448 -14016.448 270.8905 270.8905 47615.262 47615.262 -907.03771 -907.03771 9000 -13869.079 -13869.079 -14014.559 -14014.559 281.44082 281.44082 47594.252 47594.252 -73.96739 -73.96739 Loop time of 86.6127 on 1 procs for 1000 steps with 4000 atoms Performance: 0.998 ns/day, 24.059 hours/ns, 11.546 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.202 | 86.202 | 86.202 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12237 | 0.12237 | 0.12237 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26148 | 0.26148 | 0.26148 | 0.0 | 0.30 Other | | 0.02721 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13906 ave 13906 max 13906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.8561e+06 ave 1.8561e+06 max 1.8561e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1856096 Ave neighs/atom = 464.024 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.460987723153, Press = -5.70756235855403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13869.079 -13869.079 -14014.559 -14014.559 281.44082 281.44082 47594.252 47594.252 -73.96739 -73.96739 10000 -13872.805 -13872.805 -14013.502 -14013.502 272.18818 272.18818 47576.775 47576.775 335.72256 335.72256 Loop time of 90.5361 on 1 procs for 1000 steps with 4000 atoms Performance: 0.954 ns/day, 25.149 hours/ns, 11.045 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.11 | 90.11 | 90.11 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16172 | 0.16172 | 0.16172 | 0.0 | 0.18 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24041 | 0.24041 | 0.24041 | 0.0 | 0.27 Other | | 0.02386 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13904 ave 13904 max 13904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85707e+06 ave 1.85707e+06 max 1.85707e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1857066 Ave neighs/atom = 464.267 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.24263654645, Press = -8.46233401711697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13872.805 -13872.805 -14013.502 -14013.502 272.18818 272.18818 47576.775 47576.775 335.72256 335.72256 11000 -13874.216 -13874.216 -14015.975 -14015.975 274.24169 274.24169 47618.837 47618.837 -895.53027 -895.53027 Loop time of 90.7681 on 1 procs for 1000 steps with 4000 atoms Performance: 0.952 ns/day, 25.213 hours/ns, 11.017 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.281 | 90.281 | 90.281 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14187 | 0.14187 | 0.14187 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28144 | 0.28144 | 0.28144 | 0.0 | 0.31 Other | | 0.06403 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13892 ave 13892 max 13892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85818e+06 ave 1.85818e+06 max 1.85818e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1858184 Ave neighs/atom = 464.546 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.063818811529, Press = -5.85712941944857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13874.216 -13874.216 -14015.975 -14015.975 274.24169 274.24169 47618.837 47618.837 -895.53027 -895.53027 12000 -13878.563 -13878.563 -14017.716 -14017.716 269.20205 269.20205 47530.955 47530.955 1269.8724 1269.8724 Loop time of 90.7513 on 1 procs for 1000 steps with 4000 atoms Performance: 0.952 ns/day, 25.209 hours/ns, 11.019 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.225 | 90.225 | 90.225 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12174 | 0.12174 | 0.12174 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36081 | 0.36081 | 0.36081 | 0.0 | 0.40 Other | | 0.04417 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13890 ave 13890 max 13890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85584e+06 ave 1.85584e+06 max 1.85584e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1855840 Ave neighs/atom = 463.96 Neighbor list builds = 0 Dangerous builds = 0 if "${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 47586.3943569336 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0