# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.430999547243119*${_u_distance} variable latticeconst_converted equal 5.430999547243119*1 lattice diamond ${latticeconst_converted} lattice diamond 5.43099954724312 Lattice spacing in x,y,z = 5.4309995 5.4309995 5.4309995 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.309995 54.309995 54.309995) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 28.0855*${_u_mass} variable mass_converted equal 28.0855*1 kim_interactions Si #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_HuangDongLiu_2018_Si__MO_050147023220_000 pair_coeff * * Si #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 28.0855 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 160191.437927777 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160191.437927777/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160191.437927777/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 160191.437927777/(1*1*${_u_distance}) variable V0_metal equal 160191.437927777/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 160191.437927777*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 160191.437927777 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36716.218 -36716.218 -37040 -37040 313.15 313.15 160191.44 160191.44 2158.9054 2158.9054 1000 -36361.484 -36361.484 -36702.952 -36702.952 330.25582 330.25582 161725.27 161725.27 326.15892 326.15892 Loop time of 38.6637 on 1 procs for 1000 steps with 8000 atoms Performance: 2.235 ns/day, 10.740 hours/ns, 25.864 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.259 | 38.259 | 38.259 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062966 | 0.062966 | 0.062966 | 0.0 | 0.16 Output | 0.0001024 | 0.0001024 | 0.0001024 | 0.0 | 0.00 Modify | 0.30618 | 0.30618 | 0.30618 | 0.0 | 0.79 Other | | 0.03543 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 560000.0 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 70.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36361.484 -36361.484 -36702.952 -36702.952 330.25582 330.25582 161725.27 161725.27 326.15892 326.15892 2000 -36398.313 -36398.313 -36714.018 -36714.018 305.33827 305.33827 161747.1 161747.1 -194.08906 -194.08906 Loop time of 40.5241 on 1 procs for 1000 steps with 8000 atoms Performance: 2.132 ns/day, 11.257 hours/ns, 24.677 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.14 | 40.14 | 40.14 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060106 | 0.060106 | 0.060106 | 0.0 | 0.15 Output | 7.51e-05 | 7.51e-05 | 7.51e-05 | 0.0 | 0.00 Modify | 0.29084 | 0.29084 | 0.29084 | 0.0 | 0.72 Other | | 0.03286 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581860.0 ave 581860 max 581860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581860 Ave neighs/atom = 72.732500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36398.313 -36398.313 -36714.018 -36714.018 305.33827 305.33827 161747.1 161747.1 -194.08906 -194.08906 3000 -36380.407 -36380.407 -36716.317 -36716.317 324.88013 324.88013 161802.77 161802.77 -343.77131 -343.77131 Loop time of 40.5988 on 1 procs for 1000 steps with 8000 atoms Performance: 2.128 ns/day, 11.277 hours/ns, 24.631 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.205 | 40.205 | 40.205 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061428 | 0.061428 | 0.061428 | 0.0 | 0.15 Output | 7.08e-05 | 7.08e-05 | 7.08e-05 | 0.0 | 0.00 Modify | 0.29819 | 0.29819 | 0.29819 | 0.0 | 0.73 Other | | 0.03382 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8595.00 ave 8595 max 8595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581650.0 ave 581650 max 581650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581650 Ave neighs/atom = 72.706250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36380.407 -36380.407 -36716.317 -36716.317 324.88013 324.88013 161802.77 161802.77 -343.77131 -343.77131 4000 -36385.523 -36385.523 -36712.779 -36712.779 316.50945 316.50945 161754.29 161754.29 -70.778423 -70.778423 Loop time of 40.2255 on 1 procs for 1000 steps with 8000 atoms Performance: 2.148 ns/day, 11.174 hours/ns, 24.860 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.84 | 39.84 | 39.84 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060033 | 0.060033 | 0.060033 | 0.0 | 0.15 Output | 7.23e-05 | 7.23e-05 | 7.23e-05 | 0.0 | 0.00 Modify | 0.29277 | 0.29277 | 0.29277 | 0.0 | 0.73 Other | | 0.03297 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580830.0 ave 580830 max 580830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580830 Ave neighs/atom = 72.603750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36385.523 -36385.523 -36712.779 -36712.779 316.50945 316.50945 161754.29 161754.29 -70.778423 -70.778423 5000 -36388.279 -36388.279 -36715.289 -36715.289 316.27244 316.27244 161691.92 161691.92 268.2526 268.2526 Loop time of 39.7545 on 1 procs for 1000 steps with 8000 atoms Performance: 2.173 ns/day, 11.043 hours/ns, 25.154 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.372 | 39.372 | 39.372 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059723 | 0.059723 | 0.059723 | 0.0 | 0.15 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.29052 | 0.29052 | 0.29052 | 0.0 | 0.73 Other | | 0.03249 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8600.00 ave 8600 max 8600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581018.0 ave 581018 max 581018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581018 Ave neighs/atom = 72.627250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.622168398752, Press = 107.576508420104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36388.279 -36388.279 -36715.289 -36715.289 316.27244 316.27244 161691.92 161691.92 268.2526 268.2526 6000 -36383.32 -36383.32 -36707.922 -36707.922 313.94292 313.94292 161632.53 161632.53 713.55813 713.55813 Loop time of 39.6928 on 1 procs for 1000 steps with 8000 atoms Performance: 2.177 ns/day, 11.026 hours/ns, 25.193 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.304 | 39.304 | 39.304 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059806 | 0.059806 | 0.059806 | 0.0 | 0.15 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.29564 | 0.29564 | 0.29564 | 0.0 | 0.74 Other | | 0.03296 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581452.0 ave 581452 max 581452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581452 Ave neighs/atom = 72.681500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.982814381278, Press = -1.05075376256102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36383.32 -36383.32 -36707.922 -36707.922 313.94292 313.94292 161632.53 161632.53 713.55813 713.55813 7000 -36388.941 -36388.941 -36706.896 -36706.896 307.51353 307.51353 161708.81 161708.81 236.58002 236.58002 Loop time of 39.6505 on 1 procs for 1000 steps with 8000 atoms Performance: 2.179 ns/day, 11.014 hours/ns, 25.220 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.264 | 39.264 | 39.264 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059353 | 0.059353 | 0.059353 | 0.0 | 0.15 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.29478 | 0.29478 | 0.29478 | 0.0 | 0.74 Other | | 0.0325 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582968.0 ave 582968 max 582968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582968 Ave neighs/atom = 72.871000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.126498612024, Press = -13.9860698113723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36388.941 -36388.941 -36706.896 -36706.896 307.51353 307.51353 161708.81 161708.81 236.58002 236.58002 8000 -36380.968 -36380.968 -36712.203 -36712.203 320.35838 320.35838 161866.19 161866.19 -687.6059 -687.6059 Loop time of 39.3324 on 1 procs for 1000 steps with 8000 atoms Performance: 2.197 ns/day, 10.926 hours/ns, 25.424 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.942 | 38.942 | 38.942 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059885 | 0.059885 | 0.059885 | 0.0 | 0.15 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.29777 | 0.29777 | 0.29777 | 0.0 | 0.76 Other | | 0.03293 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8599.00 ave 8599 max 8599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581988.0 ave 581988 max 581988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581988 Ave neighs/atom = 72.748500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.033355852207, Press = -2.85818441748662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36380.968 -36380.968 -36712.203 -36712.203 320.35838 320.35838 161866.19 161866.19 -687.6059 -687.6059 9000 -36391.565 -36391.565 -36715.326 -36715.326 313.12913 313.12913 161792.44 161792.44 -399.75277 -399.75277 Loop time of 39.1178 on 1 procs for 1000 steps with 8000 atoms Performance: 2.209 ns/day, 10.866 hours/ns, 25.564 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.732 | 38.732 | 38.732 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059129 | 0.059129 | 0.059129 | 0.0 | 0.15 Output | 6.32e-05 | 6.32e-05 | 6.32e-05 | 0.0 | 0.00 Modify | 0.29378 | 0.29378 | 0.29378 | 0.0 | 0.75 Other | | 0.03262 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8595.00 ave 8595 max 8595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580750.0 ave 580750 max 580750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580750 Ave neighs/atom = 72.593750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.122720526652, Press = 2.5001194648489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36391.565 -36391.565 -36715.326 -36715.326 313.12913 313.12913 161792.44 161792.44 -399.75277 -399.75277 10000 -36384.539 -36384.539 -36711.758 -36711.758 316.47393 316.47393 161745.92 161745.92 -44.767706 -44.767706 Loop time of 39.5252 on 1 procs for 1000 steps with 8000 atoms Performance: 2.186 ns/day, 10.979 hours/ns, 25.300 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.136 | 39.136 | 39.136 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059468 | 0.059468 | 0.059468 | 0.0 | 0.15 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.29683 | 0.29683 | 0.29683 | 0.0 | 0.75 Other | | 0.03271 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8599.00 ave 8599 max 8599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581282.0 ave 581282 max 581282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581282 Ave neighs/atom = 72.660250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.185954749236, Press = 2.36429142274411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36384.539 -36384.539 -36711.758 -36711.758 316.47393 316.47393 161745.92 161745.92 -44.767706 -44.767706 11000 -36377.505 -36377.505 -36705.977 -36705.977 317.68607 317.68607 161693.94 161693.94 429.1225 429.1225 Loop time of 39.9977 on 1 procs for 1000 steps with 8000 atoms Performance: 2.160 ns/day, 11.110 hours/ns, 25.001 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.605 | 39.605 | 39.605 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059915 | 0.059915 | 0.059915 | 0.0 | 0.15 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.30047 | 0.30047 | 0.30047 | 0.0 | 0.75 Other | | 0.03264 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8597.00 ave 8597 max 8597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581824.0 ave 581824 max 581824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581824 Ave neighs/atom = 72.728000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.239909894548, Press = 1.43267154058519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36377.505 -36377.505 -36705.977 -36705.977 317.68607 317.68607 161693.94 161693.94 429.1225 429.1225 12000 -36386.425 -36386.425 -36705.05 -36705.05 308.16234 308.16234 161591.48 161591.48 915.49136 915.49136 Loop time of 37.3281 on 1 procs for 1000 steps with 8000 atoms Performance: 2.315 ns/day, 10.369 hours/ns, 26.789 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.965 | 36.965 | 36.965 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055033 | 0.055033 | 0.055033 | 0.0 | 0.15 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.27861 | 0.27861 | 0.27861 | 0.0 | 0.75 Other | | 0.02975 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8595.00 ave 8595 max 8595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582246.0 ave 582246 max 582246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582246 Ave neighs/atom = 72.780750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.370331219135, Press = -2.67150563322462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36386.425 -36386.425 -36705.05 -36705.05 308.16234 308.16234 161591.48 161591.48 915.49136 915.49136 13000 -36384.922 -36384.922 -36710.958 -36710.958 315.33086 315.33086 161805.29 161805.29 -343.49081 -343.49081 Loop time of 37.7265 on 1 procs for 1000 steps with 8000 atoms Performance: 2.290 ns/day, 10.480 hours/ns, 26.507 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.361 | 37.361 | 37.361 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05536 | 0.05536 | 0.05536 | 0.0 | 0.15 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.27978 | 0.27978 | 0.27978 | 0.0 | 0.74 Other | | 0.03014 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8600.00 ave 8600 max 8600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583382.0 ave 583382 max 583382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583382 Ave neighs/atom = 72.922750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.442808985357, Press = -2.97050757183296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36384.922 -36384.922 -36710.958 -36710.958 315.33086 315.33086 161805.29 161805.29 -343.49081 -343.49081 14000 -36385.619 -36385.619 -36710.009 -36710.009 313.73833 313.73833 161841.6 161841.6 -610.39702 -610.39702 Loop time of 36.4385 on 1 procs for 1000 steps with 8000 atoms Performance: 2.371 ns/day, 10.122 hours/ns, 27.444 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.079 | 36.079 | 36.079 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054525 | 0.054525 | 0.054525 | 0.0 | 0.15 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.27569 | 0.27569 | 0.27569 | 0.0 | 0.76 Other | | 0.02947 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8595.00 ave 8595 max 8595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581338.0 ave 581338 max 581338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581338 Ave neighs/atom = 72.667250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.381720689151, Press = 0.156686592326588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36385.619 -36385.619 -36710.009 -36710.009 313.73833 313.73833 161841.6 161841.6 -610.39702 -610.39702 15000 -36382.514 -36382.514 -36707.802 -36707.802 314.60631 314.60631 161802.56 161802.56 -353.09372 -353.09372 Loop time of 35.8873 on 1 procs for 1000 steps with 8000 atoms Performance: 2.408 ns/day, 9.969 hours/ns, 27.865 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.535 | 35.535 | 35.535 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052062 | 0.052062 | 0.052062 | 0.0 | 0.15 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.27163 | 0.27163 | 0.27163 | 0.0 | 0.76 Other | | 0.02868 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8599.00 ave 8599 max 8599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581676.0 ave 581676 max 581676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581676 Ave neighs/atom = 72.709500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.521469825832, Press = 1.28513060805383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36382.514 -36382.514 -36707.802 -36707.802 314.60631 314.60631 161802.56 161802.56 -353.09372 -353.09372 16000 -36388.361 -36388.361 -36716.028 -36716.028 316.90739 316.90739 161702.78 161702.78 144.65252 144.65252 Loop time of 36.4504 on 1 procs for 1000 steps with 8000 atoms Performance: 2.370 ns/day, 10.125 hours/ns, 27.435 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.094 | 36.094 | 36.094 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053348 | 0.053348 | 0.053348 | 0.0 | 0.15 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.27395 | 0.27395 | 0.27395 | 0.0 | 0.75 Other | | 0.02931 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8593.00 ave 8593 max 8593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582172.0 ave 582172 max 582172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582172 Ave neighs/atom = 72.771500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.515207348746, Press = 1.77252617644467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36388.361 -36388.361 -36716.028 -36716.028 316.90739 316.90739 161702.78 161702.78 144.65252 144.65252 17000 -36388.014 -36388.014 -36707.903 -36707.903 309.38435 309.38435 161553.38 161553.38 1058.6487 1058.6487 Loop time of 35.0788 on 1 procs for 1000 steps with 8000 atoms Performance: 2.463 ns/day, 9.744 hours/ns, 28.507 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.727 | 34.727 | 34.727 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053253 | 0.053253 | 0.053253 | 0.0 | 0.15 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.26981 | 0.26981 | 0.26981 | 0.0 | 0.77 Other | | 0.02874 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8599.00 ave 8599 max 8599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581400.0 ave 581400 max 581400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581400 Ave neighs/atom = 72.675000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.570976620447, Press = 0.900699200159351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36388.014 -36388.014 -36707.903 -36707.903 309.38435 309.38435 161553.38 161553.38 1058.6487 1058.6487 18000 -36381.647 -36381.647 -36702.268 -36702.268 310.09301 310.09301 161612.79 161612.79 871.49297 871.49297 Loop time of 36.3868 on 1 procs for 1000 steps with 8000 atoms Performance: 2.374 ns/day, 10.107 hours/ns, 27.483 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.03 | 36.03 | 36.03 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053805 | 0.053805 | 0.053805 | 0.0 | 0.15 Output | 4.51e-05 | 4.51e-05 | 4.51e-05 | 0.0 | 0.00 Modify | 0.2737 | 0.2737 | 0.2737 | 0.0 | 0.75 Other | | 0.02915 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8599.00 ave 8599 max 8599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583332.0 ave 583332 max 583332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583332 Ave neighs/atom = 72.916500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.540599501806, Press = -2.11398658503938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36381.647 -36381.647 -36702.268 -36702.268 310.09301 310.09301 161612.79 161612.79 871.49297 871.49297 19000 -36389.27 -36389.27 -36715.092 -36715.092 315.12296 315.12296 161790.08 161790.08 -335.84759 -335.84759 Loop time of 35.9936 on 1 procs for 1000 steps with 8000 atoms Performance: 2.400 ns/day, 9.998 hours/ns, 27.783 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.639 | 35.639 | 35.639 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053562 | 0.053562 | 0.053562 | 0.0 | 0.15 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.27207 | 0.27207 | 0.27207 | 0.0 | 0.76 Other | | 0.02893 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8596.00 ave 8596 max 8596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583320.0 ave 583320 max 583320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583320 Ave neighs/atom = 72.915000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.573086243731, Press = -0.975118964487832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36389.27 -36389.27 -36715.092 -36715.092 315.12296 315.12296 161790.08 161790.08 -335.84759 -335.84759 20000 -36392.173 -36392.173 -36714.158 -36714.158 311.41122 311.41122 161795.71 161795.71 -432.95021 -432.95021 Loop time of 35.1021 on 1 procs for 1000 steps with 8000 atoms Performance: 2.461 ns/day, 9.751 hours/ns, 28.488 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.75 | 34.75 | 34.75 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052936 | 0.052936 | 0.052936 | 0.0 | 0.15 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.27018 | 0.27018 | 0.27018 | 0.0 | 0.77 Other | | 0.02875 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8600.00 ave 8600 max 8600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581210.0 ave 581210 max 581210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581210 Ave neighs/atom = 72.651250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.557305884233, Press = 0.365016009417871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36392.173 -36392.173 -36714.158 -36714.158 311.41122 311.41122 161795.71 161795.71 -432.95021 -432.95021 21000 -36382.173 -36382.173 -36708.096 -36708.096 315.22029 315.22029 161786.45 161786.45 -213.29666 -213.29666 Loop time of 33.9609 on 1 procs for 1000 steps with 8000 atoms Performance: 2.544 ns/day, 9.434 hours/ns, 29.446 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.616 | 33.616 | 33.616 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051502 | 0.051502 | 0.051502 | 0.0 | 0.15 Output | 7.71e-05 | 7.71e-05 | 7.71e-05 | 0.0 | 0.00 Modify | 0.26558 | 0.26558 | 0.26558 | 0.0 | 0.78 Other | | 0.02783 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581724.0 ave 581724 max 581724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581724 Ave neighs/atom = 72.715500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.478848004112, Press = 0.82631921627165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36382.173 -36382.173 -36708.096 -36708.096 315.22029 315.22029 161786.45 161786.45 -213.29666 -213.29666 22000 -36386.775 -36386.775 -36710.44 -36710.44 313.03728 313.03728 161691.27 161691.27 317.59298 317.59298 Loop time of 33.9491 on 1 procs for 1000 steps with 8000 atoms Performance: 2.545 ns/day, 9.430 hours/ns, 29.456 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.605 | 33.605 | 33.605 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051342 | 0.051342 | 0.051342 | 0.0 | 0.15 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.2648 | 0.2648 | 0.2648 | 0.0 | 0.78 Other | | 0.02793 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8599.00 ave 8599 max 8599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581722.0 ave 581722 max 581722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581722 Ave neighs/atom = 72.715250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.394210491753, Press = 1.40691538384296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36386.775 -36386.775 -36710.44 -36710.44 313.03728 313.03728 161691.27 161691.27 317.59298 317.59298 23000 -36385.973 -36385.973 -36712.45 -36712.45 315.7567 315.7567 161538.68 161538.68 1181.7701 1181.7701 Loop time of 33.6979 on 1 procs for 1000 steps with 8000 atoms Performance: 2.564 ns/day, 9.361 hours/ns, 29.675 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.356 | 33.356 | 33.356 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050724 | 0.050724 | 0.050724 | 0.0 | 0.15 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.26385 | 0.26385 | 0.26385 | 0.0 | 0.78 Other | | 0.02758 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581872.0 ave 581872 max 581872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581872 Ave neighs/atom = 72.734000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.299823085582, Press = 0.64264896708815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36385.973 -36385.973 -36712.45 -36712.45 315.7567 315.7567 161538.68 161538.68 1181.7701 1181.7701 24000 -36390.016 -36390.016 -36714.308 -36714.308 313.64283 313.64283 161654.7 161654.7 465.19187 465.19187 Loop time of 32.77 on 1 procs for 1000 steps with 8000 atoms Performance: 2.637 ns/day, 9.103 hours/ns, 30.516 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.433 | 32.433 | 32.433 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049489 | 0.049489 | 0.049489 | 0.0 | 0.15 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.26012 | 0.26012 | 0.26012 | 0.0 | 0.79 Other | | 0.02703 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8597.00 ave 8597 max 8597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582856.0 ave 582856 max 582856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582856 Ave neighs/atom = 72.857000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.263865532805, Press = -0.823194336917515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36390.016 -36390.016 -36714.308 -36714.308 313.64283 313.64283 161654.7 161654.7 465.19187 465.19187 25000 -36385.482 -36385.482 -36705.261 -36705.261 309.27834 309.27834 161789.54 161789.54 -224.96737 -224.96737 Loop time of 32.1798 on 1 procs for 1000 steps with 8000 atoms Performance: 2.685 ns/day, 8.939 hours/ns, 31.075 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.846 | 31.846 | 31.846 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048885 | 0.048885 | 0.048885 | 0.0 | 0.15 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.25802 | 0.25802 | 0.25802 | 0.0 | 0.80 Other | | 0.02664 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8597.00 ave 8597 max 8597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582180.0 ave 582180 max 582180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582180 Ave neighs/atom = 72.772500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.182750999537, Press = -0.50926094666266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36385.482 -36385.482 -36705.261 -36705.261 309.27834 309.27834 161789.54 161789.54 -224.96737 -224.96737 26000 -36392.865 -36392.865 -36709.175 -36709.175 305.92329 305.92329 161821.38 161821.38 -535.04592 -535.04592 Loop time of 32.2605 on 1 procs for 1000 steps with 8000 atoms Performance: 2.678 ns/day, 8.961 hours/ns, 30.998 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.925 | 31.925 | 31.925 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04916 | 0.04916 | 0.04916 | 0.0 | 0.15 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.25929 | 0.25929 | 0.25929 | 0.0 | 0.80 Other | | 0.02698 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8599.00 ave 8599 max 8599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581916.0 ave 581916 max 581916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581916 Ave neighs/atom = 72.739500 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 161742.771725128 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0