# 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 ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_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 = 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 -24774.402 -24774.402 -25077.505 -25077.505 293.15 293.15 285074.73 285074.73 1135.6601 1135.6601 1000 -24447.576 -24447.576 -24773.503 -24773.503 315.22398 315.22398 287747.45 287747.45 -576.57819 -576.57819 Loop time of 34.7042 on 1 procs for 1000 steps with 8000 atoms Performance: 2.490 ns/day, 9.640 hours/ns, 28.815 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.221 | 34.221 | 34.221 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052019 | 0.052019 | 0.052019 | 0.0 | 0.15 Output | 6.3e-05 | 6.3e-05 | 6.3e-05 | 0.0 | 0.00 Modify | 0.39548 | 0.39548 | 0.39548 | 0.0 | 1.14 Other | | 0.03528 | | | 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -24447.576 -24447.576 -24773.503 -24773.503 315.22398 315.22398 287747.45 287747.45 -576.57819 -576.57819 2000 -24460.131 -24460.131 -24752.9 -24752.9 283.1559 283.1559 287497.74 287497.74 363.00656 363.00656 Loop time of 37.3656 on 1 procs for 1000 steps with 8000 atoms Performance: 2.312 ns/day, 10.379 hours/ns, 26.763 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.729 | 36.729 | 36.729 | 0.0 | 98.30 Neigh | 0.056961 | 0.056961 | 0.056961 | 0.0 | 0.15 Comm | 0.070851 | 0.070851 | 0.070851 | 0.0 | 0.19 Output | 6.44e-05 | 6.44e-05 | 6.44e-05 | 0.0 | 0.00 Modify | 0.47372 | 0.47372 | 0.47372 | 0.0 | 1.27 Other | | 0.03474 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6559.00 ave 6559 max 6559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266154.0 ave 266154 max 266154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266154 Ave neighs/atom = 33.269250 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -24460.131 -24460.131 -24752.9 -24752.9 283.1559 283.1559 287497.74 287497.74 363.00656 363.00656 3000 -24449.882 -24449.882 -24760.597 -24760.597 300.5124 300.5124 287547.36 287547.36 48.4113 48.4113 Loop time of 34.6952 on 1 procs for 1000 steps with 8000 atoms Performance: 2.490 ns/day, 9.638 hours/ns, 28.822 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.113 | 34.113 | 34.113 | 0.0 | 98.32 Neigh | 0.035686 | 0.035686 | 0.035686 | 0.0 | 0.10 Comm | 0.072764 | 0.072764 | 0.072764 | 0.0 | 0.21 Output | 5.91e-05 | 5.91e-05 | 5.91e-05 | 0.0 | 0.00 Modify | 0.40569 | 0.40569 | 0.40569 | 0.0 | 1.17 Other | | 0.06814 | | | 0.20 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6566.00 ave 6566 max 6566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265976.0 ave 265976 max 265976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265976 Ave neighs/atom = 33.247000 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -24449.882 -24449.882 -24760.597 -24760.597 300.5124 300.5124 287547.36 287547.36 48.4113 48.4113 4000 -24442.611 -24442.611 -24765.415 -24765.415 312.20445 312.20445 287897.4 287897.4 109.68561 109.68561 Loop time of 35.0948 on 1 procs for 1000 steps with 8000 atoms Performance: 2.462 ns/day, 9.749 hours/ns, 28.494 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.586 | 34.586 | 34.586 | 0.0 | 98.55 Neigh | 0.059058 | 0.059058 | 0.059058 | 0.0 | 0.17 Comm | 0.052481 | 0.052481 | 0.052481 | 0.0 | 0.15 Output | 5.97e-05 | 5.97e-05 | 5.97e-05 | 0.0 | 0.00 Modify | 0.36359 | 0.36359 | 0.36359 | 0.0 | 1.04 Other | | 0.034 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6588.00 ave 6588 max 6588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266136.0 ave 266136 max 266136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266136 Ave neighs/atom = 33.267000 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -24442.611 -24442.611 -24765.415 -24765.415 312.20445 312.20445 287897.4 287897.4 109.68561 109.68561 5000 -24469.48 -24469.48 -24766.383 -24766.383 287.15403 287.15403 287666.32 287666.32 29.930674 29.930674 Loop time of 37.3042 on 1 procs for 1000 steps with 8000 atoms Performance: 2.316 ns/day, 10.362 hours/ns, 26.807 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.708 | 36.708 | 36.708 | 0.0 | 98.40 Neigh | 0.077758 | 0.077758 | 0.077758 | 0.0 | 0.21 Comm | 0.074838 | 0.074838 | 0.074838 | 0.0 | 0.20 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.3979 | 0.3979 | 0.3979 | 0.0 | 1.07 Other | | 0.04565 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6601.00 ave 6601 max 6601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266150.0 ave 266150 max 266150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266150 Ave neighs/atom = 33.268750 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 287.323126785703, Press = 38.4474828728456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -24469.48 -24469.48 -24766.383 -24766.383 287.15403 287.15403 287666.32 287666.32 29.930674 29.930674 6000 -24456.104 -24456.104 -24756.239 -24756.239 290.27946 290.27946 287705.26 287705.26 -103.13002 -103.13002 Loop time of 34.2548 on 1 procs for 1000 steps with 8000 atoms Performance: 2.522 ns/day, 9.515 hours/ns, 29.193 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.626 | 33.626 | 33.626 | 0.0 | 98.17 Neigh | 0.055958 | 0.055958 | 0.055958 | 0.0 | 0.16 Comm | 0.076585 | 0.076585 | 0.076585 | 0.0 | 0.22 Output | 4.74e-05 | 4.74e-05 | 4.74e-05 | 0.0 | 0.00 Modify | 0.44175 | 0.44175 | 0.44175 | 0.0 | 1.29 Other | | 0.05402 | | | 0.16 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6593.00 ave 6593 max 6593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265960.0 ave 265960 max 265960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265960 Ave neighs/atom = 33.245000 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 291.816287779923, Press = 2.12613846411927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -24456.104 -24456.104 -24756.239 -24756.239 290.27946 290.27946 287705.26 287705.26 -103.13002 -103.13002 7000 -24466.797 -24466.797 -24764.552 -24764.552 287.97754 287.97754 287429.46 287429.46 323.52836 323.52836 Loop time of 34.294 on 1 procs for 1000 steps with 8000 atoms Performance: 2.519 ns/day, 9.526 hours/ns, 29.160 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.704 | 33.704 | 33.704 | 0.0 | 98.28 Neigh | 0.075158 | 0.075158 | 0.075158 | 0.0 | 0.22 Comm | 0.055747 | 0.055747 | 0.055747 | 0.0 | 0.16 Output | 4.75e-05 | 4.75e-05 | 4.75e-05 | 0.0 | 0.00 Modify | 0.40487 | 0.40487 | 0.40487 | 0.0 | 1.18 Other | | 0.05456 | | | 0.16 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6567.00 ave 6567 max 6567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266302.0 ave 266302 max 266302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266302 Ave neighs/atom = 33.287750 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.84350615135, Press = -0.470137216392201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -24466.797 -24466.797 -24764.552 -24764.552 287.97754 287.97754 287429.46 287429.46 323.52836 323.52836 8000 -24463.174 -24463.174 -24767.65 -24767.65 294.47733 294.47733 287553.59 287553.59 233.1611 233.1611 Loop time of 36.7177 on 1 procs for 1000 steps with 8000 atoms Performance: 2.353 ns/day, 10.199 hours/ns, 27.235 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.125 | 36.125 | 36.125 | 0.0 | 98.39 Neigh | 0.036555 | 0.036555 | 0.036555 | 0.0 | 0.10 Comm | 0.053296 | 0.053296 | 0.053296 | 0.0 | 0.15 Output | 4.8e-05 | 4.8e-05 | 4.8e-05 | 0.0 | 0.00 Modify | 0.46745 | 0.46745 | 0.46745 | 0.0 | 1.27 Other | | 0.0356 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6628.00 ave 6628 max 6628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266466.0 ave 266466 max 266466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266466 Ave neighs/atom = 33.308250 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.086600787088, Press = 1.89354912453361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -24463.174 -24463.174 -24767.65 -24767.65 294.47733 294.47733 287553.59 287553.59 233.1611 233.1611 9000 -24456.149 -24456.149 -24759.303 -24759.303 293.20012 293.20012 287463.52 287463.52 286.65028 286.65028 Loop time of 34.9825 on 1 procs for 1000 steps with 8000 atoms Performance: 2.470 ns/day, 9.717 hours/ns, 28.586 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.462 | 34.462 | 34.462 | 0.0 | 98.51 Neigh | 0.025466 | 0.025466 | 0.025466 | 0.0 | 0.07 Comm | 0.053053 | 0.053053 | 0.053053 | 0.0 | 0.15 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.40731 | 0.40731 | 0.40731 | 0.0 | 1.16 Other | | 0.0347 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6561.00 ave 6561 max 6561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266170.0 ave 266170 max 266170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266170 Ave neighs/atom = 33.271250 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.895843089897, Press = 3.15291413887776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -24456.149 -24456.149 -24759.303 -24759.303 293.20012 293.20012 287463.52 287463.52 286.65028 286.65028 10000 -24465.174 -24465.174 -24764.982 -24764.982 289.96301 289.96301 287609.39 287609.39 -42.848729 -42.848729 Loop time of 34.0946 on 1 procs for 1000 steps with 8000 atoms Performance: 2.534 ns/day, 9.471 hours/ns, 29.330 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.565 | 33.565 | 33.565 | 0.0 | 98.45 Neigh | 0.064689 | 0.064689 | 0.064689 | 0.0 | 0.19 Comm | 0.052639 | 0.052639 | 0.052639 | 0.0 | 0.15 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.37798 | 0.37798 | 0.37798 | 0.0 | 1.11 Other | | 0.03413 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6562.00 ave 6562 max 6562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265906.0 ave 265906 max 265906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265906 Ave neighs/atom = 33.238250 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.099930378021, Press = 1.06284573625504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -24465.174 -24465.174 -24764.982 -24764.982 289.96301 289.96301 287609.39 287609.39 -42.848729 -42.848729 11000 -24464.99 -24464.99 -24771.348 -24771.348 296.29772 296.29772 287786.33 287786.33 -87.445013 -87.445013 Loop time of 30.9126 on 1 procs for 1000 steps with 8000 atoms Performance: 2.795 ns/day, 8.587 hours/ns, 32.349 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.463 | 30.463 | 30.463 | 0.0 | 98.55 Neigh | 0.035185 | 0.035185 | 0.035185 | 0.0 | 0.11 Comm | 0.052485 | 0.052485 | 0.052485 | 0.0 | 0.17 Output | 4.77e-05 | 4.77e-05 | 4.77e-05 | 0.0 | 0.00 Modify | 0.32468 | 0.32468 | 0.32468 | 0.0 | 1.05 Other | | 0.03676 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6583.00 ave 6583 max 6583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266204.0 ave 266204 max 266204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266204 Ave neighs/atom = 33.275500 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.151301918363, Press = 0.444170995751835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -24464.99 -24464.99 -24771.348 -24771.348 296.29772 296.29772 287786.33 287786.33 -87.445013 -87.445013 12000 -24462.677 -24462.677 -24768.832 -24768.832 296.10127 296.10127 287703.01 287703.01 18.171585 18.171585 Loop time of 29.3236 on 1 procs for 1000 steps with 8000 atoms Performance: 2.946 ns/day, 8.145 hours/ns, 34.102 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.875 | 28.875 | 28.875 | 0.0 | 98.47 Neigh | 0.03865 | 0.03865 | 0.03865 | 0.0 | 0.13 Comm | 0.052466 | 0.052466 | 0.052466 | 0.0 | 0.18 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.32325 | 0.32325 | 0.32325 | 0.0 | 1.10 Other | | 0.03405 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6579.00 ave 6579 max 6579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266164.0 ave 266164 max 266164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266164 Ave neighs/atom = 33.270500 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.027917176438, Press = 0.501036953399158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -24462.677 -24462.677 -24768.832 -24768.832 296.10127 296.10127 287703.01 287703.01 18.171585 18.171585 13000 -24464.234 -24464.234 -24766.42 -24766.42 292.26318 292.26318 287663.94 287663.94 0.61592176 0.61592176 Loop time of 27.6368 on 1 procs for 1000 steps with 8000 atoms Performance: 3.126 ns/day, 7.677 hours/ns, 36.184 timesteps/s 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.188 | 27.188 | 27.188 | 0.0 | 98.38 Neigh | 0.037913 | 0.037913 | 0.037913 | 0.0 | 0.14 Comm | 0.053238 | 0.053238 | 0.053238 | 0.0 | 0.19 Output | 4.81e-05 | 4.81e-05 | 4.81e-05 | 0.0 | 0.00 Modify | 0.32331 | 0.32331 | 0.32331 | 0.0 | 1.17 Other | | 0.03416 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6590.00 ave 6590 max 6590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265992.0 ave 265992 max 265992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265992 Ave neighs/atom = 33.249000 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.974659454078, Press = 0.741945060811837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -24464.234 -24464.234 -24766.42 -24766.42 292.26318 292.26318 287663.94 287663.94 0.61592176 0.61592176 14000 -24457.24 -24457.24 -24764.6 -24764.6 297.2673 297.2673 287955.67 287955.67 -391.14008 -391.14008 Loop time of 27.7956 on 1 procs for 1000 steps with 8000 atoms Performance: 3.108 ns/day, 7.721 hours/ns, 35.977 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.353 | 27.353 | 27.353 | 0.0 | 98.41 Neigh | 0.035308 | 0.035308 | 0.035308 | 0.0 | 0.13 Comm | 0.051938 | 0.051938 | 0.051938 | 0.0 | 0.19 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.32105 | 0.32105 | 0.32105 | 0.0 | 1.16 Other | | 0.03391 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6574.00 ave 6574 max 6574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266162.0 ave 266162 max 266162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266162 Ave neighs/atom = 33.270250 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.906843125031, Press = 0.922139645496252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -24457.24 -24457.24 -24764.6 -24764.6 297.2673 297.2673 287955.67 287955.67 -391.14008 -391.14008 15000 -24465.712 -24465.712 -24765.475 -24765.475 289.92013 289.92013 287966.44 287966.44 -325.5335 -325.5335 Loop time of 28.4298 on 1 procs for 1000 steps with 8000 atoms Performance: 3.039 ns/day, 7.897 hours/ns, 35.174 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.964 | 27.964 | 27.964 | 0.0 | 98.36 Neigh | 0.034986 | 0.034986 | 0.034986 | 0.0 | 0.12 Comm | 0.052154 | 0.052154 | 0.052154 | 0.0 | 0.18 Output | 4.67e-05 | 4.67e-05 | 4.67e-05 | 0.0 | 0.00 Modify | 0.34491 | 0.34491 | 0.34491 | 0.0 | 1.21 Other | | 0.03346 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6605.00 ave 6605 max 6605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266090.0 ave 266090 max 266090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266090 Ave neighs/atom = 33.261250 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.895981000764, Press = 0.177323710075598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -24465.712 -24465.712 -24765.475 -24765.475 289.92013 289.92013 287966.44 287966.44 -325.5335 -325.5335 16000 -24455.552 -24455.552 -24763.948 -24763.948 298.26928 298.26928 288039.86 288039.86 -373.44283 -373.44283 Loop time of 27.1706 on 1 procs for 1000 steps with 8000 atoms Performance: 3.180 ns/day, 7.547 hours/ns, 36.805 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.728 | 26.728 | 26.728 | 0.0 | 98.37 Neigh | 0.03484 | 0.03484 | 0.03484 | 0.0 | 0.13 Comm | 0.052779 | 0.052779 | 0.052779 | 0.0 | 0.19 Output | 3.85e-05 | 3.85e-05 | 3.85e-05 | 0.0 | 0.00 Modify | 0.32138 | 0.32138 | 0.32138 | 0.0 | 1.18 Other | | 0.0339 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6555.00 ave 6555 max 6555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265750.0 ave 265750 max 265750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265750 Ave neighs/atom = 33.218750 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.882480394737, Press = -0.124626601484949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -24455.552 -24455.552 -24763.948 -24763.948 298.26928 298.26928 288039.86 288039.86 -373.44283 -373.44283 17000 -24455.449 -24455.449 -24765.805 -24765.805 300.16488 300.16488 287967.61 287967.61 -297.81448 -297.81448 Loop time of 27.0891 on 1 procs for 1000 steps with 8000 atoms Performance: 3.189 ns/day, 7.525 hours/ns, 36.915 timesteps/s 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.658 | 26.658 | 26.658 | 0.0 | 98.41 Neigh | 0.022078 | 0.022078 | 0.022078 | 0.0 | 0.08 Comm | 0.051593 | 0.051593 | 0.051593 | 0.0 | 0.19 Output | 4.35e-05 | 4.35e-05 | 4.35e-05 | 0.0 | 0.00 Modify | 0.32393 | 0.32393 | 0.32393 | 0.0 | 1.20 Other | | 0.03368 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6577.00 ave 6577 max 6577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266478.0 ave 266478 max 266478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266478 Ave neighs/atom = 33.309750 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.828836460612, Press = -0.305201352701367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -24455.449 -24455.449 -24765.805 -24765.805 300.16488 300.16488 287967.61 287967.61 -297.81448 -297.81448 18000 -24454.229 -24454.229 -24762.676 -24762.676 298.31866 298.31866 287728.87 287728.87 22.620163 22.620163 Loop time of 27.2206 on 1 procs for 1000 steps with 8000 atoms Performance: 3.174 ns/day, 7.561 hours/ns, 36.737 timesteps/s 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.783 | 26.783 | 26.783 | 0.0 | 98.39 Neigh | 0.025021 | 0.025021 | 0.025021 | 0.0 | 0.09 Comm | 0.052255 | 0.052255 | 0.052255 | 0.0 | 0.19 Output | 4.77e-05 | 4.77e-05 | 4.77e-05 | 0.0 | 0.00 Modify | 0.32611 | 0.32611 | 0.32611 | 0.0 | 1.20 Other | | 0.03377 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6584.00 ave 6584 max 6584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265766.0 ave 265766 max 265766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265766 Ave neighs/atom = 33.220750 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.847239406931, Press = -0.458929234176686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -24454.229 -24454.229 -24762.676 -24762.676 298.31866 298.31866 287728.87 287728.87 22.620163 22.620163 19000 -24454.689 -24454.689 -24759.601 -24759.601 294.89965 294.89965 287552.43 287552.43 191.03307 191.03307 Loop time of 26.9938 on 1 procs for 1000 steps with 8000 atoms Performance: 3.201 ns/day, 7.498 hours/ns, 37.046 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.548 | 26.548 | 26.548 | 0.0 | 98.35 Neigh | 0.038574 | 0.038574 | 0.038574 | 0.0 | 0.14 Comm | 0.052637 | 0.052637 | 0.052637 | 0.0 | 0.19 Output | 5.27e-05 | 5.27e-05 | 5.27e-05 | 0.0 | 0.00 Modify | 0.32053 | 0.32053 | 0.32053 | 0.0 | 1.19 Other | | 0.03371 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6531.00 ave 6531 max 6531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266016.0 ave 266016 max 266016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266016 Ave neighs/atom = 33.252000 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.956790309161, Press = -0.521860781765351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -24454.689 -24454.689 -24759.601 -24759.601 294.89965 294.89965 287552.43 287552.43 191.03307 191.03307 20000 -24465.585 -24465.585 -24768.626 -24768.626 293.08981 293.08981 287301.3 287301.3 517.43855 517.43855 Loop time of 27.4927 on 1 procs for 1000 steps with 8000 atoms Performance: 3.143 ns/day, 7.637 hours/ns, 36.373 timesteps/s 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.027 | 27.027 | 27.027 | 0.0 | 98.31 Neigh | 0.037991 | 0.037991 | 0.037991 | 0.0 | 0.14 Comm | 0.052976 | 0.052976 | 0.052976 | 0.0 | 0.19 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.34062 | 0.34062 | 0.34062 | 0.0 | 1.24 Other | | 0.0336 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6583.00 ave 6583 max 6583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265894.0 ave 265894 max 265894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265894 Ave neighs/atom = 33.236750 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.030809282724, Press = -0.38870446810089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -24465.585 -24465.585 -24768.626 -24768.626 293.08981 293.08981 287301.3 287301.3 517.43855 517.43855 21000 -24455.134 -24455.134 -24763.015 -24763.015 297.7708 297.7708 287718.54 287718.54 80.522415 80.522415 Loop time of 27.6167 on 1 procs for 1000 steps with 8000 atoms Performance: 3.129 ns/day, 7.671 hours/ns, 36.210 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.148 | 27.148 | 27.148 | 0.0 | 98.30 Neigh | 0.040273 | 0.040273 | 0.040273 | 0.0 | 0.15 Comm | 0.053441 | 0.053441 | 0.053441 | 0.0 | 0.19 Output | 8.06e-05 | 8.06e-05 | 8.06e-05 | 0.0 | 0.00 Modify | 0.34031 | 0.34031 | 0.34031 | 0.0 | 1.23 Other | | 0.0343 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6571.00 ave 6571 max 6571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265932.0 ave 265932 max 265932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265932 Ave neighs/atom = 33.241500 Neighbor list builds = 3 Dangerous builds = 0 if "${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" 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 287695.776489123 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0