# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.334010653197765*${_u_distance} variable latticeconst_converted equal 5.334010653197765*1 lattice bcc ${latticeconst_converted} lattice bcc 5.33401065319777 Lattice spacing in x,y,z = 5.33401 5.33401 5.33401 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (53.3401 53.3401 53.3401) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.00034523 secs variable mass_converted equal 39.0983*${_u_mass} variable mass_converted equal 39.0983*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_K__MO_749732139672_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * K mass 1 ${mass_converted} mass 1 39.0983 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 151761.509005975 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 151761.509005975/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 151761.509005975/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 151761.509005975/(1*1*${_u_distance}) variable V0_metal equal 151761.509005975/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 151761.509005975*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 151761.509005975 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 19.0102 ghost atom cutoff = 19.0102 binsize = 9.5051, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 19.0102 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.895 | 5.895 | 5.895 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -1599.8224 -1599.8224 -1670.4019 -1670.4019 273.15 273.15 151761.51 151761.51 496.74763 496.74763 1000 -1512.303 -1512.303 -1586.5909 -1586.5909 287.50197 287.50197 160200.97 160200.97 77.828727 77.828727 Loop time of 35.7989 on 1 procs for 1000 steps with 2000 atoms Performance: 2.413 ns/day, 9.944 hours/ns, 27.934 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.025 | 35.025 | 35.025 | 0.0 | 97.84 Neigh | 0.44785 | 0.44785 | 0.44785 | 0.0 | 1.25 Comm | 0.14864 | 0.14864 | 0.14864 | 0.0 | 0.42 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.14403 | 0.14403 | 0.14403 | 0.0 | 0.40 Other | | 0.03316 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7820 ave 7820 max 7820 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: 700218 ave 700218 max 700218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 700218 Ave neighs/atom = 350.109 Neighbor list builds = 10 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -1512.303 -1512.303 -1586.5909 -1586.5909 287.50197 287.50197 160200.97 160200.97 77.828727 77.828727 2000 -1523.2864 -1523.2864 -1591.9761 -1591.9761 265.83631 265.83631 159565.87 159565.87 82.482411 82.482411 Loop time of 35.145 on 1 procs for 1000 steps with 2000 atoms Performance: 2.458 ns/day, 9.763 hours/ns, 28.454 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.251 | 34.251 | 34.251 | 0.0 | 97.46 Neigh | 0.52994 | 0.52994 | 0.52994 | 0.0 | 1.51 Comm | 0.18719 | 0.18719 | 0.18719 | 0.0 | 0.53 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1637 | 0.1637 | 0.1637 | 0.0 | 0.47 Other | | 0.01297 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7843 ave 7843 max 7843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703108 ave 703108 max 703108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703108 Ave neighs/atom = 351.554 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -1523.2864 -1523.2864 -1591.9761 -1591.9761 265.83631 265.83631 159565.87 159565.87 82.482411 82.482411 3000 -1523.9968 -1523.9968 -1594.6426 -1594.6426 273.4064 273.4064 159182.89 159182.89 122.35843 122.35843 Loop time of 36.6653 on 1 procs for 1000 steps with 2000 atoms Performance: 2.356 ns/day, 10.185 hours/ns, 27.274 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.803 | 35.803 | 35.803 | 0.0 | 97.65 Neigh | 0.43132 | 0.43132 | 0.43132 | 0.0 | 1.18 Comm | 0.086836 | 0.086836 | 0.086836 | 0.0 | 0.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2632 | 0.2632 | 0.2632 | 0.0 | 0.72 Other | | 0.08058 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7871 ave 7871 max 7871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702550 ave 702550 max 702550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702550 Ave neighs/atom = 351.275 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -1523.9968 -1523.9968 -1594.6426 -1594.6426 273.4064 273.4064 159182.89 159182.89 122.35843 122.35843 4000 -1522.6137 -1522.6137 -1594.6436 -1594.6436 278.7631 278.7631 159554.97 159554.97 64.165282 64.165282 Loop time of 42.7703 on 1 procs for 1000 steps with 2000 atoms Performance: 2.020 ns/day, 11.881 hours/ns, 23.381 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.877 | 41.877 | 41.877 | 0.0 | 97.91 Neigh | 0.48883 | 0.48883 | 0.48883 | 0.0 | 1.14 Comm | 0.14771 | 0.14771 | 0.14771 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22335 | 0.22335 | 0.22335 | 0.0 | 0.52 Other | | 0.03316 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7883 ave 7883 max 7883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699770 ave 699770 max 699770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699770 Ave neighs/atom = 349.885 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -1522.6137 -1522.6137 -1594.6436 -1594.6436 278.7631 278.7631 159554.97 159554.97 64.165282 64.165282 5000 -1520.7836 -1520.7836 -1592.3627 -1592.3627 277.0183 277.0183 159892.01 159892.01 36.294278 36.294278 Loop time of 43.4687 on 1 procs for 1000 steps with 2000 atoms Performance: 1.988 ns/day, 12.075 hours/ns, 23.005 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.562 | 42.562 | 42.562 | 0.0 | 97.91 Neigh | 0.52223 | 0.52223 | 0.52223 | 0.0 | 1.20 Comm | 0.16897 | 0.16897 | 0.16897 | 0.0 | 0.39 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20224 | 0.20224 | 0.20224 | 0.0 | 0.47 Other | | 0.01289 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7851 ave 7851 max 7851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 700990 ave 700990 max 700990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 700990 Ave neighs/atom = 350.495 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 283.389367870877, Press = 64.7136295309918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -1520.7836 -1520.7836 -1592.3627 -1592.3627 277.0183 277.0183 159892.01 159892.01 36.294278 36.294278 6000 -1521.5947 -1521.5947 -1593.6459 -1593.6459 278.84556 278.84556 160020.52 160020.52 12.790266 12.790266 Loop time of 37.9425 on 1 procs for 1000 steps with 2000 atoms Performance: 2.277 ns/day, 10.540 hours/ns, 26.356 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.035 | 37.035 | 37.035 | 0.0 | 97.61 Neigh | 0.4891 | 0.4891 | 0.4891 | 0.0 | 1.29 Comm | 0.18787 | 0.18787 | 0.18787 | 0.0 | 0.50 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21746 | 0.21746 | 0.21746 | 0.0 | 0.57 Other | | 0.01298 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7836 ave 7836 max 7836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 700828 ave 700828 max 700828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 700828 Ave neighs/atom = 350.414 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.283639562974, Press = 7.4365739219091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -1521.5947 -1521.5947 -1593.6459 -1593.6459 278.84556 278.84556 160020.52 160020.52 12.790266 12.790266 7000 -1526.135 -1526.135 -1597.1652 -1597.1652 274.89439 274.89439 159775.66 159775.66 7.1073978 7.1073978 Loop time of 35.2778 on 1 procs for 1000 steps with 2000 atoms Performance: 2.449 ns/day, 9.799 hours/ns, 28.346 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.656 | 34.656 | 34.656 | 0.0 | 98.24 Neigh | 0.35472 | 0.35472 | 0.35472 | 0.0 | 1.01 Comm | 0.087847 | 0.087847 | 0.087847 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16669 | 0.16669 | 0.16669 | 0.0 | 0.47 Other | | 0.01282 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7860 ave 7860 max 7860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 701408 ave 701408 max 701408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 701408 Ave neighs/atom = 350.704 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.10970130475, Press = 4.98505085072478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -1526.135 -1526.135 -1597.1652 -1597.1652 274.89439 274.89439 159775.66 159775.66 7.1073978 7.1073978 8000 -1524.1152 -1524.1152 -1595.2461 -1595.2461 275.28406 275.28406 160001.82 160001.82 -11.490674 -11.490674 Loop time of 34.9319 on 1 procs for 1000 steps with 2000 atoms Performance: 2.473 ns/day, 9.703 hours/ns, 28.627 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.202 | 34.202 | 34.202 | 0.0 | 97.91 Neigh | 0.4094 | 0.4094 | 0.4094 | 0.0 | 1.17 Comm | 0.10313 | 0.10313 | 0.10313 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16787 | 0.16787 | 0.16787 | 0.0 | 0.48 Other | | 0.04915 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7884 ave 7884 max 7884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 700428 ave 700428 max 700428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 700428 Ave neighs/atom = 350.214 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.081978816379, Press = 3.62251925508434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -1524.1152 -1524.1152 -1595.2461 -1595.2461 275.28406 275.28406 160001.82 160001.82 -11.490674 -11.490674 9000 -1524.6786 -1524.6786 -1593.4885 -1593.4885 266.30138 266.30138 159822.16 159822.16 15.683345 15.683345 Loop time of 35.9564 on 1 procs for 1000 steps with 2000 atoms Performance: 2.403 ns/day, 9.988 hours/ns, 27.811 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.199 | 35.199 | 35.199 | 0.0 | 97.89 Neigh | 0.4486 | 0.4486 | 0.4486 | 0.0 | 1.25 Comm | 0.12743 | 0.12743 | 0.12743 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16847 | 0.16847 | 0.16847 | 0.0 | 0.47 Other | | 0.01314 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7958 ave 7958 max 7958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 701642 ave 701642 max 701642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 701642 Ave neighs/atom = 350.821 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.889963547342, Press = 3.49989842037966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -1524.6786 -1524.6786 -1593.4885 -1593.4885 266.30138 266.30138 159822.16 159822.16 15.683345 15.683345 10000 -1519.9022 -1519.9022 -1592.4158 -1592.4158 280.63521 280.63521 160106.73 160106.73 14.102329 14.102329 Loop time of 34.8284 on 1 procs for 1000 steps with 2000 atoms Performance: 2.481 ns/day, 9.675 hours/ns, 28.712 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.109 | 34.109 | 34.109 | 0.0 | 97.94 Neigh | 0.47086 | 0.47086 | 0.47086 | 0.0 | 1.35 Comm | 0.047419 | 0.047419 | 0.047419 | 0.0 | 0.14 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18786 | 0.18786 | 0.18786 | 0.0 | 0.54 Other | | 0.01292 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 701048 ave 701048 max 701048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 701048 Ave neighs/atom = 350.524 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.948080105405, Press = 1.26343843276942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -1519.9022 -1519.9022 -1592.4158 -1592.4158 280.63521 280.63521 160106.73 160106.73 14.102329 14.102329 11000 -1524.7513 -1524.7513 -1595.7603 -1595.7603 274.8124 274.8124 159706.26 159706.26 20.281024 20.281024 Loop time of 37.7046 on 1 procs for 1000 steps with 2000 atoms Performance: 2.291 ns/day, 10.474 hours/ns, 26.522 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.861 | 36.861 | 36.861 | 0.0 | 97.76 Neigh | 0.47666 | 0.47666 | 0.47666 | 0.0 | 1.26 Comm | 0.10675 | 0.10675 | 0.10675 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24721 | 0.24721 | 0.24721 | 0.0 | 0.66 Other | | 0.01302 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7910 ave 7910 max 7910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 700790 ave 700790 max 700790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 700790 Ave neighs/atom = 350.395 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.276121344841, Press = 1.37942565780774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -1524.7513 -1524.7513 -1595.7603 -1595.7603 274.8124 274.8124 159706.26 159706.26 20.281024 20.281024 12000 -1521.8676 -1521.8676 -1593.5405 -1593.5405 277.38184 277.38184 160139.01 160139.01 -7.0465502 -7.0465502 Loop time of 34.8917 on 1 procs for 1000 steps with 2000 atoms Performance: 2.476 ns/day, 9.692 hours/ns, 28.660 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.251 | 34.251 | 34.251 | 0.0 | 98.16 Neigh | 0.36164 | 0.36164 | 0.36164 | 0.0 | 1.04 Comm | 0.077753 | 0.077753 | 0.077753 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18832 | 0.18832 | 0.18832 | 0.0 | 0.54 Other | | 0.01299 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7855 ave 7855 max 7855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698074 ave 698074 max 698074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698074 Ave neighs/atom = 349.037 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.421518111649, Press = 0.0560543579498882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -1521.8676 -1521.8676 -1593.5405 -1593.5405 277.38184 277.38184 160139.01 160139.01 -7.0465502 -7.0465502 13000 -1522.6037 -1522.6037 -1594.7154 -1594.7154 279.0796 279.0796 160060.01 160060.01 -5.9738456 -5.9738456 Loop time of 34.2863 on 1 procs for 1000 steps with 2000 atoms Performance: 2.520 ns/day, 9.524 hours/ns, 29.166 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.649 | 33.649 | 33.649 | 0.0 | 98.14 Neigh | 0.42855 | 0.42855 | 0.42855 | 0.0 | 1.25 Comm | 0.087837 | 0.087837 | 0.087837 | 0.0 | 0.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1079 | 0.1079 | 0.1079 | 0.0 | 0.31 Other | | 0.01311 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7802 ave 7802 max 7802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698240 ave 698240 max 698240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698240 Ave neighs/atom = 349.12 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.33398022395, Press = 0.50880527594667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -1522.6037 -1522.6037 -1594.7154 -1594.7154 279.0796 279.0796 160060.01 160060.01 -5.9738456 -5.9738456 14000 -1522.5257 -1522.5257 -1593.8597 -1593.8597 276.07006 276.07006 159984.52 159984.52 8.8964196 8.8964196 Loop time of 34.1619 on 1 procs for 1000 steps with 2000 atoms Performance: 2.529 ns/day, 9.489 hours/ns, 29.272 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.481 | 33.481 | 33.481 | 0.0 | 98.01 Neigh | 0.40268 | 0.40268 | 0.40268 | 0.0 | 1.18 Comm | 0.12745 | 0.12745 | 0.12745 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10722 | 0.10722 | 0.10722 | 0.0 | 0.31 Other | | 0.043 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7860 ave 7860 max 7860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699828 ave 699828 max 699828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699828 Ave neighs/atom = 349.914 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.187266589444, Press = 0.76700111874805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -1522.5257 -1522.5257 -1593.8597 -1593.8597 276.07006 276.07006 159984.52 159984.52 8.8964196 8.8964196 15000 -1525.8829 -1525.8829 -1594.956 -1594.956 267.31993 267.31993 159357.2 159357.2 76.573853 76.573853 Loop time of 34.2886 on 1 procs for 1000 steps with 2000 atoms Performance: 2.520 ns/day, 9.525 hours/ns, 29.164 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.607 | 33.607 | 33.607 | 0.0 | 98.01 Neigh | 0.41392 | 0.41392 | 0.41392 | 0.0 | 1.21 Comm | 0.14746 | 0.14746 | 0.14746 | 0.0 | 0.43 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10734 | 0.10734 | 0.10734 | 0.0 | 0.31 Other | | 0.01303 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7959 ave 7959 max 7959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 700970 ave 700970 max 700970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 700970 Ave neighs/atom = 350.485 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.281275239621, Press = 0.787186318386569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -1525.8829 -1525.8829 -1594.956 -1594.956 267.31993 267.31993 159357.2 159357.2 76.573853 76.573853 16000 -1524.4485 -1524.4485 -1595.5396 -1595.5396 275.13006 275.13006 159023.16 159023.16 132.73055 132.73055 Loop time of 34.3392 on 1 procs for 1000 steps with 2000 atoms Performance: 2.516 ns/day, 9.539 hours/ns, 29.121 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.652 | 33.652 | 33.652 | 0.0 | 98.00 Neigh | 0.40931 | 0.40931 | 0.40931 | 0.0 | 1.19 Comm | 0.11734 | 0.11734 | 0.11734 | 0.0 | 0.34 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14749 | 0.14749 | 0.14749 | 0.0 | 0.43 Other | | 0.01302 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7894 ave 7894 max 7894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 701578 ave 701578 max 701578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 701578 Ave neighs/atom = 350.789 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.225418217413, Press = 0.500101563431218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -1524.4485 -1524.4485 -1595.5396 -1595.5396 275.13006 275.13006 159023.16 159023.16 132.73055 132.73055 17000 -1525.0966 -1525.0966 -1593.3799 -1593.3799 264.26326 264.26326 159374.21 159374.21 78.443786 78.443786 Loop time of 34.2718 on 1 procs for 1000 steps with 2000 atoms Performance: 2.521 ns/day, 9.520 hours/ns, 29.179 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.535 | 33.535 | 33.535 | 0.0 | 97.85 Neigh | 0.42834 | 0.42834 | 0.42834 | 0.0 | 1.25 Comm | 0.067436 | 0.067436 | 0.067436 | 0.0 | 0.20 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.22789 | 0.22789 | 0.22789 | 0.0 | 0.66 Other | | 0.01295 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7911 ave 7911 max 7911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 700974 ave 700974 max 700974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 700974 Ave neighs/atom = 350.487 Neighbor list builds = 10 Dangerous builds = 0 if "${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 160008.755578918 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0