# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 6.581419467926026*${_u_distance} variable latticeconst_converted equal 6.581419467926026*1 lattice diamond ${latticeconst_converted} lattice diamond 6.58141946792603 Lattice spacing in x,y,z = 6.5814195 6.5814195 6.5814195 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (65.814195 65.814195 65.814195) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 118.71*${_u_mass} variable mass_converted equal 118.71*1 kim_interactions Sn #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KimKoLee_2020_NaSn__MO_329881861557_000 pair_coeff * * Sn #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 118.71 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 285074.72533011 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 285074.72533011/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 285074.72533011/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 285074.72533011/(1*1*${_u_distance}) variable V0_metal equal 285074.72533011/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 285074.72533011*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 285074.72533011 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 20 20 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.314 | 4.314 | 4.314 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -24815.76 -24815.76 -25077.505 -25077.505 253.15 253.15 285074.73 285074.73 980.69974 980.69974 1000 -24535.107 -24535.107 -24819.806 -24819.806 275.35024 275.35024 287617.22 287617.22 -923.09407 -923.09407 Loop time of 35.764 on 1 procs for 1000 steps with 8000 atoms Performance: 2.416 ns/day, 9.934 hours/ns, 27.961 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.133 | 35.133 | 35.133 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092266 | 0.092266 | 0.092266 | 0.0 | 0.26 Output | 5.19e-05 | 5.19e-05 | 5.19e-05 | 0.0 | 0.00 Modify | 0.50432 | 0.50432 | 0.50432 | 0.0 | 1.41 Other | | 0.03482 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000.0 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 34.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -24535.107 -24535.107 -24819.806 -24819.806 275.35024 275.35024 287617.22 287617.22 -923.09407 -923.09407 2000 -24545.577 -24545.577 -24800.539 -24800.539 246.59014 246.59014 287201.18 287201.18 242.67423 242.67423 Loop time of 35.7184 on 1 procs for 1000 steps with 8000 atoms Performance: 2.419 ns/day, 9.922 hours/ns, 27.997 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.211 | 35.211 | 35.211 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05202 | 0.05202 | 0.05202 | 0.0 | 0.15 Output | 6.22e-05 | 6.22e-05 | 6.22e-05 | 0.0 | 0.00 Modify | 0.40066 | 0.40066 | 0.40066 | 0.0 | 1.12 Other | | 0.05512 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6588.00 ave 6588 max 6588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266540.0 ave 266540 max 266540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266540 Ave neighs/atom = 33.317500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -24545.577 -24545.577 -24800.539 -24800.539 246.59014 246.59014 287201.18 287201.18 242.67423 242.67423 3000 -24535.519 -24535.519 -24801.921 -24801.921 257.65373 257.65373 287199.89 287199.89 120.37419 120.37419 Loop time of 36.4165 on 1 procs for 1000 steps with 8000 atoms Performance: 2.373 ns/day, 10.116 hours/ns, 27.460 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.909 | 35.909 | 35.909 | 0.0 | 98.61 Neigh | 0.024921 | 0.024921 | 0.024921 | 0.0 | 0.07 Comm | 0.072974 | 0.072974 | 0.072974 | 0.0 | 0.20 Output | 6e-05 | 6e-05 | 6e-05 | 0.0 | 0.00 Modify | 0.37511 | 0.37511 | 0.37511 | 0.0 | 1.03 Other | | 0.03467 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6654.00 ave 6654 max 6654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266838.0 ave 266838 max 266838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266838 Ave neighs/atom = 33.354750 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -24535.519 -24535.519 -24801.921 -24801.921 257.65373 257.65373 287199.89 287199.89 120.37419 120.37419 4000 -24532.96 -24532.96 -24811.76 -24811.76 269.64509 269.64509 287684.25 287684.25 -197.41894 -197.41894 Loop time of 37.5615 on 1 procs for 1000 steps with 8000 atoms Performance: 2.300 ns/day, 10.434 hours/ns, 26.623 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.852 | 36.852 | 36.852 | 0.0 | 98.11 Neigh | 0.068907 | 0.068907 | 0.068907 | 0.0 | 0.18 Comm | 0.11787 | 0.11787 | 0.11787 | 0.0 | 0.31 Output | 6.7e-05 | 6.7e-05 | 6.7e-05 | 0.0 | 0.00 Modify | 0.44379 | 0.44379 | 0.44379 | 0.0 | 1.18 Other | | 0.07848 | | | 0.21 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6641.00 ave 6641 max 6641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 267076.0 ave 267076 max 267076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267076 Ave neighs/atom = 33.384500 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -24532.96 -24532.96 -24811.76 -24811.76 269.64509 269.64509 287684.25 287684.25 -197.41894 -197.41894 5000 -24553.387 -24553.387 -24816.05 -24816.05 254.03748 254.03748 287203.78 287203.78 107.62956 107.62956 Loop time of 35.7493 on 1 procs for 1000 steps with 8000 atoms Performance: 2.417 ns/day, 9.930 hours/ns, 27.973 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.152 | 35.152 | 35.152 | 0.0 | 98.33 Neigh | 0.038022 | 0.038022 | 0.038022 | 0.0 | 0.11 Comm | 0.05403 | 0.05403 | 0.05403 | 0.0 | 0.15 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.41116 | 0.41116 | 0.41116 | 0.0 | 1.15 Other | | 0.09438 | | | 0.26 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6639.00 ave 6639 max 6639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 267252.0 ave 267252 max 267252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267252 Ave neighs/atom = 33.406500 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 248.39558641863, Press = 15.5499363806193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -24553.387 -24553.387 -24816.05 -24816.05 254.03748 254.03748 287203.78 287203.78 107.62956 107.62956 6000 -24538.174 -24538.174 -24801.888 -24801.888 255.05431 255.05431 287263.42 287263.42 33.315177 33.315177 Loop time of 33.5119 on 1 procs for 1000 steps with 8000 atoms Performance: 2.578 ns/day, 9.309 hours/ns, 29.840 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.038 | 33.038 | 33.038 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058312 | 0.058312 | 0.058312 | 0.0 | 0.17 Output | 3.84e-05 | 3.84e-05 | 3.84e-05 | 0.0 | 0.00 Modify | 0.36488 | 0.36488 | 0.36488 | 0.0 | 1.09 Other | | 0.05037 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6637.00 ave 6637 max 6637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 267028.0 ave 267028 max 267028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267028 Ave neighs/atom = 33.378500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.072139187439, Press = -2.16281717741788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -24538.174 -24538.174 -24801.888 -24801.888 255.05431 255.05431 287263.42 287263.42 33.315177 33.315177 7000 -24551.837 -24551.837 -24808.566 -24808.566 248.29853 248.29853 287527.53 287527.53 -385.90567 -385.90567 Loop time of 36.5524 on 1 procs for 1000 steps with 8000 atoms Performance: 2.364 ns/day, 10.153 hours/ns, 27.358 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.961 | 35.961 | 35.961 | 0.0 | 98.38 Neigh | 0.022211 | 0.022211 | 0.022211 | 0.0 | 0.06 Comm | 0.07306 | 0.07306 | 0.07306 | 0.0 | 0.20 Output | 4.72e-05 | 4.72e-05 | 4.72e-05 | 0.0 | 0.00 Modify | 0.45522 | 0.45522 | 0.45522 | 0.0 | 1.25 Other | | 0.04094 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6610.00 ave 6610 max 6610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266794.0 ave 266794 max 266794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266794 Ave neighs/atom = 33.349250 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.848435436195, Press = 3.48253222333447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -24551.837 -24551.837 -24808.566 -24808.566 248.29853 248.29853 287527.53 287527.53 -385.90567 -385.90567 8000 -24550.234 -24550.234 -24809.065 -24809.065 250.33178 250.33178 287108.69 287108.69 312.51977 312.51977 Loop time of 35.7201 on 1 procs for 1000 steps with 8000 atoms Performance: 2.419 ns/day, 9.922 hours/ns, 27.995 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.17 | 35.17 | 35.17 | 0.0 | 98.46 Neigh | 0.056066 | 0.056066 | 0.056066 | 0.0 | 0.16 Comm | 0.068645 | 0.068645 | 0.068645 | 0.0 | 0.19 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.39111 | 0.39111 | 0.39111 | 0.0 | 1.09 Other | | 0.03401 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6639.00 ave 6639 max 6639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 267166.0 ave 267166 max 267166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267166 Ave neighs/atom = 33.395750 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.064410941403, Press = -2.05665898956966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -24550.234 -24550.234 -24809.065 -24809.065 250.33178 250.33178 287108.69 287108.69 312.51977 312.51977 9000 -24538.865 -24538.865 -24801.145 -24801.145 253.66786 253.66786 287409.06 287409.06 -73.684176 -73.684176 Loop time of 33.7413 on 1 procs for 1000 steps with 8000 atoms Performance: 2.561 ns/day, 9.373 hours/ns, 29.637 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.147 | 33.147 | 33.147 | 0.0 | 98.24 Neigh | 0.023517 | 0.023517 | 0.023517 | 0.0 | 0.07 Comm | 0.094659 | 0.094659 | 0.094659 | 0.0 | 0.28 Output | 5.47e-05 | 5.47e-05 | 5.47e-05 | 0.0 | 0.00 Modify | 0.44165 | 0.44165 | 0.44165 | 0.0 | 1.31 Other | | 0.03408 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6615.00 ave 6615 max 6615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266770.0 ave 266770 max 266770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266770 Ave neighs/atom = 33.346250 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.924337253625, Press = 0.764737698807323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -24538.865 -24538.865 -24801.145 -24801.145 253.66786 253.66786 287409.06 287409.06 -73.684176 -73.684176 10000 -24550.621 -24550.621 -24807.659 -24807.659 248.5979 248.5979 287007.03 287007.03 307.68018 307.68018 Loop time of 34.5485 on 1 procs for 1000 steps with 8000 atoms Performance: 2.501 ns/day, 9.597 hours/ns, 28.945 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.036 | 34.036 | 34.036 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072561 | 0.072561 | 0.072561 | 0.0 | 0.21 Output | 7.24e-05 | 7.24e-05 | 7.24e-05 | 0.0 | 0.00 Modify | 0.40447 | 0.40447 | 0.40447 | 0.0 | 1.17 Other | | 0.03568 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6604.00 ave 6604 max 6604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266890.0 ave 266890 max 266890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266890 Ave neighs/atom = 33.361250 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 287316.981205198 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0