# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.5226424932479863*${_u_distance} variable latticeconst_converted equal 3.5226424932479863*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52264249324799 Lattice spacing in x,y,z = 3.52264 3.52264 3.52264 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2264 35.2264 35.2264) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000509024 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ni__MO_381861218831_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43712.5064015288 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43712.5064015288/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43712.5064015288/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43712.5064015288/(1*1*${_u_distance}) variable V0_metal equal 43712.5064015288/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43712.5064015288*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43712.5064015288 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard 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 0 -16810.855 -16810.855 -16962.387 -16962.387 293.15 293.15 43712.506 43712.506 3702.6727 3702.6727 1000 -16649.892 -16649.892 -16808.887 -16808.887 307.5862 307.5862 44031.756 44031.756 1590.257 1590.257 Loop time of 144.655 on 1 procs for 1000 steps with 4000 atoms Performance: 0.597 ns/day, 40.182 hours/ns, 6.913 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.91 | 143.91 | 143.91 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32527 | 0.32527 | 0.32527 | 0.0 | 0.22 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.39704 | 0.39704 | 0.39704 | 0.0 | 0.27 Other | | 0.02463 | | | 0.02 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: 2.504e+06 ave 2.504e+06 max 2.504e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2504000 Ave neighs/atom = 626 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16649.892 -16649.892 -16808.887 -16808.887 307.5862 307.5862 44031.756 44031.756 1590.257 1590.257 2000 -16659.577 -16659.577 -16811.752 -16811.752 294.39245 294.39245 44057.545 44057.545 155.24795 155.24795 Loop time of 141.896 on 1 procs for 1000 steps with 4000 atoms Performance: 0.609 ns/day, 39.416 hours/ns, 7.047 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.04 | 141.04 | 141.04 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32338 | 0.32338 | 0.32338 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.50651 | 0.50651 | 0.50651 | 0.0 | 0.36 Other | | 0.02442 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.4758e+06 ave 2.4758e+06 max 2.4758e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2475804 Ave neighs/atom = 618.951 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16659.577 -16659.577 -16811.752 -16811.752 294.39245 294.39245 44057.545 44057.545 155.24795 155.24795 3000 -16656.975 -16656.975 -16809.121 -16809.121 294.33592 294.33592 44075.443 44075.443 -387.0538 -387.0538 Loop time of 141.452 on 1 procs for 1000 steps with 4000 atoms Performance: 0.611 ns/day, 39.292 hours/ns, 7.070 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.31 | 140.31 | 140.31 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48473 | 0.48473 | 0.48473 | 0.0 | 0.34 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.5762 | 0.5762 | 0.5762 | 0.0 | 0.41 Other | | 0.08459 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47497e+06 ave 2.47497e+06 max 2.47497e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2474968 Ave neighs/atom = 618.742 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16656.975 -16656.975 -16809.121 -16809.121 294.33592 294.33592 44075.443 44075.443 -387.0538 -387.0538 4000 -16656.558 -16656.558 -16810.259 -16810.259 297.34365 297.34365 44075.757 44075.757 -462.78381 -462.78381 Loop time of 136.938 on 1 procs for 1000 steps with 4000 atoms Performance: 0.631 ns/day, 38.038 hours/ns, 7.303 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.12 | 136.12 | 136.12 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28335 | 0.28335 | 0.28335 | 0.0 | 0.21 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.43556 | 0.43556 | 0.43556 | 0.0 | 0.32 Other | | 0.09439 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.474e+06 ave 2.474e+06 max 2.474e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2474004 Ave neighs/atom = 618.501 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16656.558 -16656.558 -16810.259 -16810.259 297.34365 297.34365 44075.757 44075.757 -462.78381 -462.78381 5000 -16657.87 -16657.87 -16807.983 -16807.983 290.40372 290.40372 44057.043 44057.043 381.65837 381.65837 Loop time of 138.536 on 1 procs for 1000 steps with 4000 atoms Performance: 0.624 ns/day, 38.482 hours/ns, 7.218 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.72 | 137.72 | 137.72 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24347 | 0.24347 | 0.24347 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.5108 | 0.5108 | 0.5108 | 0.0 | 0.37 Other | | 0.0644 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47459e+06 ave 2.47459e+06 max 2.47459e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2474588 Ave neighs/atom = 618.647 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.979529403653, Press = -875.98899680312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16657.87 -16657.87 -16807.983 -16807.983 290.40372 290.40372 44057.043 44057.043 381.65837 381.65837 6000 -16656.532 -16656.532 -16808.781 -16808.781 294.53592 294.53592 44007.458 44007.458 2461.999 2461.999 Loop time of 134.476 on 1 procs for 1000 steps with 4000 atoms Performance: 0.642 ns/day, 37.354 hours/ns, 7.436 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.75 | 133.75 | 133.75 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17631 | 0.17631 | 0.17631 | 0.0 | 0.13 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.52154 | 0.52154 | 0.52154 | 0.0 | 0.39 Other | | 0.02458 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47484e+06 ave 2.47484e+06 max 2.47484e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2474840 Ave neighs/atom = 618.71 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.956085951224, Press = -72.2985832813402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16656.532 -16656.532 -16808.781 -16808.781 294.53592 294.53592 44007.458 44007.458 2461.999 2461.999 7000 -16658.444 -16658.444 -16808.961 -16808.961 291.18425 291.18425 44013.84 44013.84 2110.6391 2110.6391 Loop time of 131.775 on 1 procs for 1000 steps with 4000 atoms Performance: 0.656 ns/day, 36.604 hours/ns, 7.589 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131 | 131 | 131 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29426 | 0.29426 | 0.29426 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44135 | 0.44135 | 0.44135 | 0.0 | 0.33 Other | | 0.04419 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47664e+06 ave 2.47664e+06 max 2.47664e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2476638 Ave neighs/atom = 619.159 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.136704293143, Press = -13.70549509535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16658.444 -16658.444 -16808.961 -16808.961 291.18425 291.18425 44013.84 44013.84 2110.6391 2110.6391 8000 -16653.314 -16653.314 -16809.925 -16809.925 302.97462 302.97462 44054.698 44054.698 523.86299 523.86299 Loop time of 127.414 on 1 procs for 1000 steps with 4000 atoms Performance: 0.678 ns/day, 35.393 hours/ns, 7.848 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.73 | 126.73 | 126.73 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2544 | 0.2544 | 0.2544 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37409 | 0.37409 | 0.37409 | 0.0 | 0.29 Other | | 0.05477 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47614e+06 ave 2.47614e+06 max 2.47614e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2476138 Ave neighs/atom = 619.034 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.40267895815, Press = -4.37832636306384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16653.314 -16653.314 -16809.925 -16809.925 302.97462 302.97462 44054.698 44054.698 523.86299 523.86299 9000 -16659.777 -16659.777 -16807.146 -16807.146 285.09527 285.09527 44060.669 44060.669 249.06613 249.06613 Loop time of 127.282 on 1 procs for 1000 steps with 4000 atoms Performance: 0.679 ns/day, 35.356 hours/ns, 7.857 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.59 | 126.59 | 126.59 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26378 | 0.26378 | 0.26378 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38023 | 0.38023 | 0.38023 | 0.0 | 0.30 Other | | 0.04424 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47505e+06 ave 2.47505e+06 max 2.47505e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2475048 Ave neighs/atom = 618.762 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.399459695124, Press = -4.17728760549587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16659.777 -16659.777 -16807.146 -16807.146 285.09527 285.09527 44060.669 44060.669 249.06613 249.06613 10000 -16655.28 -16655.28 -16808.744 -16808.744 296.88587 296.88587 44082.992 44082.992 -669.66261 -669.66261 Loop time of 124.323 on 1 procs for 1000 steps with 4000 atoms Performance: 0.695 ns/day, 34.534 hours/ns, 8.044 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.63 | 123.63 | 123.63 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18404 | 0.18404 | 0.18404 | 0.0 | 0.15 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.48271 | 0.48271 | 0.48271 | 0.0 | 0.39 Other | | 0.02435 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47504e+06 ave 2.47504e+06 max 2.47504e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2475042 Ave neighs/atom = 618.76 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.161719070146, Press = -4.31622632429751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16655.28 -16655.28 -16808.744 -16808.744 296.88587 296.88587 44082.992 44082.992 -669.66261 -669.66261 11000 -16657.935 -16657.935 -16808.155 -16808.155 290.61006 290.61006 44100.315 44100.315 -1383.3959 -1383.3959 Loop time of 122.817 on 1 procs for 1000 steps with 4000 atoms Performance: 0.703 ns/day, 34.116 hours/ns, 8.142 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.06 | 122.06 | 122.06 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29434 | 0.29434 | 0.29434 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43129 | 0.43129 | 0.43129 | 0.0 | 0.35 Other | | 0.03524 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.4737e+06 ave 2.4737e+06 max 2.4737e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2473696 Ave neighs/atom = 618.424 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.333867192978, Press = -7.42300291691499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16657.935 -16657.935 -16808.155 -16808.155 290.61006 290.61006 44100.315 44100.315 -1383.3959 -1383.3959 12000 -16655.538 -16655.538 -16805.324 -16805.324 289.77216 289.77216 44110.514 44110.514 -1617.9341 -1617.9341 Loop time of 117.727 on 1 procs for 1000 steps with 4000 atoms Performance: 0.734 ns/day, 32.702 hours/ns, 8.494 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.96 | 116.96 | 116.96 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28489 | 0.28489 | 0.28489 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40152 | 0.40152 | 0.40152 | 0.0 | 0.34 Other | | 0.08461 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47336e+06 ave 2.47336e+06 max 2.47336e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2473362 Ave neighs/atom = 618.341 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.272715008564, Press = -12.3958083027623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16655.538 -16655.538 -16805.324 -16805.324 289.77216 289.77216 44110.514 44110.514 -1617.9341 -1617.9341 13000 -16660.694 -16660.694 -16810.598 -16810.598 289.99881 289.99881 44061.248 44061.248 16.328654 16.328654 Loop time of 111.746 on 1 procs for 1000 steps with 4000 atoms Performance: 0.773 ns/day, 31.041 hours/ns, 8.949 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.23 | 111.23 | 111.23 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18481 | 0.18481 | 0.18481 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31021 | 0.31021 | 0.31021 | 0.0 | 0.28 Other | | 0.02493 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47264e+06 ave 2.47264e+06 max 2.47264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2472638 Ave neighs/atom = 618.159 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.128962914845, Press = -13.0958304139192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16660.694 -16660.694 -16810.598 -16810.598 289.99881 289.99881 44061.248 44061.248 16.328654 16.328654 14000 -16653.145 -16653.145 -16803.249 -16803.249 290.38598 290.38598 44031.092 44031.092 1826.0243 1826.0243 Loop time of 109.71 on 1 procs for 1000 steps with 4000 atoms Performance: 0.788 ns/day, 30.475 hours/ns, 9.115 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.12 | 109.12 | 109.12 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20442 | 0.20442 | 0.20442 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32463 | 0.32463 | 0.32463 | 0.0 | 0.30 Other | | 0.06519 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47488e+06 ave 2.47488e+06 max 2.47488e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2474876 Ave neighs/atom = 618.719 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.181811101343, Press = -7.37782512927772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16653.145 -16653.145 -16803.249 -16803.249 290.38598 290.38598 44031.092 44031.092 1826.0243 1826.0243 15000 -16657.49 -16657.49 -16809.471 -16809.471 294.01785 294.01785 44021.578 44021.578 1818.1122 1818.1122 Loop time of 119.121 on 1 procs for 1000 steps with 4000 atoms Performance: 0.725 ns/day, 33.089 hours/ns, 8.395 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.21 | 118.21 | 118.21 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27784 | 0.27784 | 0.27784 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.58792 | 0.58792 | 0.58792 | 0.0 | 0.49 Other | | 0.04695 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47552e+06 ave 2.47552e+06 max 2.47552e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2475520 Ave neighs/atom = 618.88 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.351383599106, Press = -2.61081585068319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16657.49 -16657.49 -16809.471 -16809.471 294.01785 294.01785 44021.578 44021.578 1818.1122 1818.1122 16000 -16656.814 -16656.814 -16809.269 -16809.269 294.934 294.934 44041.529 44041.529 1005.2095 1005.2095 Loop time of 117.145 on 1 procs for 1000 steps with 4000 atoms Performance: 0.738 ns/day, 32.540 hours/ns, 8.536 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.44 | 116.44 | 116.44 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17205 | 0.17205 | 0.17205 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4886 | 0.4886 | 0.4886 | 0.0 | 0.42 Other | | 0.04607 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47617e+06 ave 2.47617e+06 max 2.47617e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2476174 Ave neighs/atom = 619.043 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 44066.223041754 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0