# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.0499990060925475*${_u_distance} variable latticeconst_converted equal 4.0499990060925475*1 lattice fcc ${latticeconst_converted} lattice fcc 4.04999900609255 Lattice spacing in x,y,z = 4.0499990 4.0499990 4.0499990 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.499990 40.499990 40.499990) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.499990 40.499990 40.499990) create_atoms CPU = 0.003 seconds variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 kim_interactions Al WARNING: 'kim_' has been renamed to 'kim '. Please update your input. kim interactions Al #=== BEGIN kim interactions ================================== pair_style kim MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_001 pair_coeff * * Al #=== END kim interactions ==================================== mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 66430.0760923112 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.0760923112/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.0760923112/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.0760923112/(1*1*${_u_distance}) variable V0_metal equal 66430.0760923112/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66430.0760923112*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66430.0760923112 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 @Article{tadmor:elliott:2011, author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker}, title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels}, journal = {{JOM}}, year = 2011, volume = 63, number = 17, pages = {17}, doi = {10.1007/s11837-011-0102-6} } - OpenKIM potential: https://openkim.org/cite/MO_093637366498_001#item-citation CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13298.806 -13298.806 -13440 -13440 273.15 273.15 66430.076 66430.076 2270.253 2270.253 1000 -13146.726 -13146.726 -13295.514 -13295.514 287.84042 287.84042 67449.119 67449.119 569.83614 569.83614 Loop time of 629.179 on 1 procs for 1000 steps with 4000 atoms Performance: 0.137 ns/day, 174.772 hours/ns, 1.589 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 | 628.3 | 628.3 | 628.3 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14479 | 0.14479 | 0.14479 | 0.0 | 0.02 Output | 0.00021765 | 0.00021765 | 0.00021765 | 0.0 | 0.00 Modify | 0.63999 | 0.63999 | 0.63999 | 0.0 | 0.10 Other | | 0.09549 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 536000.0 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134.00000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13146.726 -13146.726 -13295.514 -13295.514 287.84042 287.84042 67449.119 67449.119 569.83614 569.83614 2000 -13158.896 -13158.896 -13301.175 -13301.175 275.24709 275.24709 67483.611 67483.611 -327.17956 -327.17956 Loop time of 650.155 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.599 hours/ns, 1.538 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 649.27 | 649.27 | 649.27 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14502 | 0.14502 | 0.14502 | 0.0 | 0.02 Output | 0.00021317 | 0.00021317 | 0.00021317 | 0.0 | 0.00 Modify | 0.63969 | 0.63969 | 0.63969 | 0.0 | 0.10 Other | | 0.09535 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5920.00 ave 5920 max 5920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538698.0 ave 538698 max 538698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538698 Ave neighs/atom = 134.67450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13158.896 -13158.896 -13301.175 -13301.175 275.24709 275.24709 67483.611 67483.611 -327.17956 -327.17956 3000 -13154.363 -13154.363 -13292.775 -13292.775 267.76796 267.76796 67492.682 67492.682 -15.141906 -15.141906 Loop time of 692.028 on 1 procs for 1000 steps with 4000 atoms Performance: 0.125 ns/day, 192.230 hours/ns, 1.445 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 691.07 | 691.07 | 691.07 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15699 | 0.15699 | 0.15699 | 0.0 | 0.02 Output | 0.00028142 | 0.00028142 | 0.00028142 | 0.0 | 0.00 Modify | 0.70643 | 0.70643 | 0.70643 | 0.0 | 0.10 Other | | 0.09886 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5974.00 ave 5974 max 5974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538590.0 ave 538590 max 538590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538590 Ave neighs/atom = 134.64750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13154.363 -13154.363 -13292.775 -13292.775 267.76796 267.76796 67492.682 67492.682 -15.141906 -15.141906 4000 -13153.761 -13153.761 -13297.792 -13297.792 278.63636 278.63636 67499.391 67499.391 -247.58848 -247.58848 Loop time of 739.063 on 1 procs for 1000 steps with 4000 atoms Performance: 0.117 ns/day, 205.295 hours/ns, 1.353 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 738.02 | 738.02 | 738.02 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16256 | 0.16256 | 0.16256 | 0.0 | 0.02 Output | 0.00028474 | 0.00028474 | 0.00028474 | 0.0 | 0.00 Modify | 0.77211 | 0.77211 | 0.77211 | 0.0 | 0.10 Other | | 0.1035 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931.00 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538774.0 ave 538774 max 538774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538774 Ave neighs/atom = 134.69350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13153.761 -13153.761 -13297.792 -13297.792 278.63636 278.63636 67499.391 67499.391 -247.58848 -247.58848 5000 -13156.831 -13156.831 -13297.108 -13297.108 271.37501 271.37501 67430.409 67430.409 505.25171 505.25171 Loop time of 758.793 on 1 procs for 1000 steps with 4000 atoms Performance: 0.114 ns/day, 210.776 hours/ns, 1.318 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 757.71 | 757.71 | 757.71 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16639 | 0.16639 | 0.16639 | 0.0 | 0.02 Output | 0.00028617 | 0.00028617 | 0.00028617 | 0.0 | 0.00 Modify | 0.80756 | 0.80756 | 0.80756 | 0.0 | 0.11 Other | | 0.1065 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5977.00 ave 5977 max 5977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538656.0 ave 538656 max 538656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538656 Ave neighs/atom = 134.66400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.906781985217, Press = -185.607788134401 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13156.831 -13156.831 -13297.108 -13297.108 271.37501 271.37501 67430.409 67430.409 505.25171 505.25171 6000 -13153.034 -13153.034 -13295.36 -13295.36 275.34095 275.34095 67406 67406 925.85311 925.85311 Loop time of 713.872 on 1 procs for 1000 steps with 4000 atoms Performance: 0.121 ns/day, 198.298 hours/ns, 1.401 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 712.85 | 712.85 | 712.85 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15923 | 0.15923 | 0.15923 | 0.0 | 0.02 Output | 0.00018002 | 0.00018002 | 0.00018002 | 0.0 | 0.00 Modify | 0.75825 | 0.75825 | 0.75825 | 0.0 | 0.11 Other | | 0.1005 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5973.00 ave 5973 max 5973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538748.0 ave 538748 max 538748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538748 Ave neighs/atom = 134.68700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.84816501269, Press = -0.687367877700645 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13153.034 -13153.034 -13295.36 -13295.36 275.34095 275.34095 67406 67406 925.85311 925.85311 7000 -13157.609 -13157.609 -13299.644 -13299.644 274.77727 274.77727 67420.613 67420.613 436.13941 436.13941 Loop time of 650.909 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.808 hours/ns, 1.536 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 650 | 650 | 650 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14859 | 0.14859 | 0.14859 | 0.0 | 0.02 Output | 0.00017837 | 0.00017837 | 0.00017837 | 0.0 | 0.00 Modify | 0.66575 | 0.66575 | 0.66575 | 0.0 | 0.10 Other | | 0.09277 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5974.00 ave 5974 max 5974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538856.0 ave 538856 max 538856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538856 Ave neighs/atom = 134.71400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.132092116783, Press = 18.2248415019482 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13157.609 -13157.609 -13299.644 -13299.644 274.77727 274.77727 67420.613 67420.613 436.13941 436.13941 8000 -13152.36 -13152.36 -13293.041 -13293.041 272.15837 272.15837 67556.455 67556.455 -677.50905 -677.50905 Loop time of 651.384 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.940 hours/ns, 1.535 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 650.47 | 650.47 | 650.47 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15 | 0.15 | 0.15 | 0.0 | 0.02 Output | 0.00018205 | 0.00018205 | 0.00018205 | 0.0 | 0.00 Modify | 0.66716 | 0.66716 | 0.66716 | 0.0 | 0.10 Other | | 0.09266 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6009.00 ave 6009 max 6009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538694.0 ave 538694 max 538694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538694 Ave neighs/atom = 134.67350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.175675740725, Press = 4.83006446816424 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13152.36 -13152.36 -13293.041 -13293.041 272.15837 272.15837 67556.455 67556.455 -677.50905 -677.50905 9000 -13156.129 -13156.129 -13297.235 -13297.235 272.98035 272.98035 67540.353 67540.353 -770.73874 -770.73874 Loop time of 651.682 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 181.023 hours/ns, 1.534 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 650.78 | 650.78 | 650.78 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14774 | 0.14774 | 0.14774 | 0.0 | 0.02 Output | 0.00021356 | 0.00021356 | 0.00021356 | 0.0 | 0.00 Modify | 0.66545 | 0.66545 | 0.66545 | 0.0 | 0.10 Other | | 0.09239 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922.00 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538644.0 ave 538644 max 538644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538644 Ave neighs/atom = 134.66100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.282273113086, Press = -3.45646442926251 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13156.129 -13156.129 -13297.235 -13297.235 272.98035 272.98035 67540.353 67540.353 -770.73874 -770.73874 10000 -13150.93 -13150.93 -13295.896 -13295.896 280.44697 280.44697 67510.615 67510.615 -335.58723 -335.58723 Loop time of 650.975 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.827 hours/ns, 1.536 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 650.07 | 650.07 | 650.07 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14942 | 0.14942 | 0.14942 | 0.0 | 0.02 Output | 0.00018133 | 0.00018133 | 0.00018133 | 0.0 | 0.00 Modify | 0.66514 | 0.66514 | 0.66514 | 0.0 | 0.10 Other | | 0.09302 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5971.00 ave 5971 max 5971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538522.0 ave 538522 max 538522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538522 Ave neighs/atom = 134.63050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.564117103168, Press = -4.73862189818654 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13150.93 -13150.93 -13295.896 -13295.896 280.44697 280.44697 67510.615 67510.615 -335.58723 -335.58723 11000 -13155.28 -13155.28 -13296.796 -13296.796 273.77318 273.77318 67460.704 67460.704 164.76229 164.76229 Loop time of 650.934 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.815 hours/ns, 1.536 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 650.03 | 650.03 | 650.03 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14746 | 0.14746 | 0.14746 | 0.0 | 0.02 Output | 0.00017582 | 0.00017582 | 0.00017582 | 0.0 | 0.00 Modify | 0.66614 | 0.66614 | 0.66614 | 0.0 | 0.10 Other | | 0.09326 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955.00 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538700.0 ave 538700 max 538700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538700 Ave neighs/atom = 134.67500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.576933703461, Press = -3.53107826098471 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13155.28 -13155.28 -13296.796 -13296.796 273.77318 273.77318 67460.704 67460.704 164.76229 164.76229 12000 -13158.598 -13158.598 -13296.43 -13296.43 266.64543 266.64543 67404.918 67404.918 820.97025 820.97025 Loop time of 651.319 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.922 hours/ns, 1.535 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 650.41 | 650.41 | 650.41 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14614 | 0.14614 | 0.14614 | 0.0 | 0.02 Output | 0.00017654 | 0.00017654 | 0.00017654 | 0.0 | 0.00 Modify | 0.66613 | 0.66613 | 0.66613 | 0.0 | 0.10 Other | | 0.09352 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932.00 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538688.0 ave 538688 max 538688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538688 Ave neighs/atom = 134.67200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.484584184131, Press = 0.328854566657134 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13158.598 -13158.598 -13296.43 -13296.43 266.64543 266.64543 67404.918 67404.918 820.97025 820.97025 13000 -13154.443 -13154.443 -13296.493 -13296.493 274.80456 274.80456 67461.358 67461.358 198.83134 198.83134 Loop time of 650.74 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.761 hours/ns, 1.537 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 649.83 | 649.83 | 649.83 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14697 | 0.14697 | 0.14697 | 0.0 | 0.02 Output | 0.00017826 | 0.00017826 | 0.00017826 | 0.0 | 0.00 Modify | 0.66591 | 0.66591 | 0.66591 | 0.0 | 0.10 Other | | 0.09253 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6010.00 ave 6010 max 6010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538938.0 ave 538938 max 538938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538938 Ave neighs/atom = 134.73450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.285363217096, Press = 3.77331920374718 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13154.443 -13154.443 -13296.493 -13296.493 274.80456 274.80456 67461.358 67461.358 198.83134 198.83134 14000 -13164.157 -13164.157 -13301.896 -13301.896 266.46645 266.46645 67515.344 67515.344 -847.8685 -847.8685 Loop time of 720.678 on 1 procs for 1000 steps with 4000 atoms Performance: 0.120 ns/day, 200.188 hours/ns, 1.388 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 719.65 | 719.65 | 719.65 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16007 | 0.16007 | 0.16007 | 0.0 | 0.02 Output | 0.00018125 | 0.00018125 | 0.00018125 | 0.0 | 0.00 Modify | 0.76691 | 0.76691 | 0.76691 | 0.0 | 0.11 Other | | 0.1007 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5928.00 ave 5928 max 5928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538692.0 ave 538692 max 538692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538692 Ave neighs/atom = 134.67300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.102494092626, Press = 1.04335846148589 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13164.157 -13164.157 -13301.896 -13301.896 266.46645 266.46645 67515.344 67515.344 -847.8685 -847.8685 15000 -13152.261 -13152.261 -13295.813 -13295.813 277.71195 277.71195 67565.125 67565.125 -969.77883 -969.77883 Loop time of 750.883 on 1 procs for 1000 steps with 4000 atoms Performance: 0.115 ns/day, 208.578 hours/ns, 1.332 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 749.79 | 749.79 | 749.79 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16667 | 0.16667 | 0.16667 | 0.0 | 0.02 Output | 0.00023084 | 0.00023084 | 0.00023084 | 0.0 | 0.00 Modify | 0.82098 | 0.82098 | 0.82098 | 0.0 | 0.11 Other | | 0.1067 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5967.00 ave 5967 max 5967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538500.0 ave 538500 max 538500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538500 Ave neighs/atom = 134.62500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.988089622008, Press = -2.79735027276642 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13152.261 -13152.261 -13295.813 -13295.813 277.71195 277.71195 67565.125 67565.125 -969.77883 -969.77883 16000 -13155.288 -13155.288 -13294.697 -13294.697 269.69564 269.69564 67460.921 67460.921 291.88956 291.88956 Loop time of 758.878 on 1 procs for 1000 steps with 4000 atoms Performance: 0.114 ns/day, 210.799 hours/ns, 1.318 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 757.78 | 757.78 | 757.78 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16806 | 0.16806 | 0.16806 | 0.0 | 0.02 Output | 0.00017718 | 0.00017718 | 0.00017718 | 0.0 | 0.00 Modify | 0.82448 | 0.82448 | 0.82448 | 0.0 | 0.11 Other | | 0.1068 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5971.00 ave 5971 max 5971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538616.0 ave 538616 max 538616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538616 Ave neighs/atom = 134.65400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.0368220591, Press = -2.02514071212069 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13155.288 -13155.288 -13294.697 -13294.697 269.69564 269.69564 67460.921 67460.921 291.88956 291.88956 17000 -13151.97 -13151.97 -13294.649 -13294.649 276.02159 276.02159 67457.156 67457.156 433.80637 433.80637 Loop time of 750.639 on 1 procs for 1000 steps with 4000 atoms Performance: 0.115 ns/day, 208.511 hours/ns, 1.332 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 749.56 | 749.56 | 749.56 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16426 | 0.16426 | 0.16426 | 0.0 | 0.02 Output | 0.00021798 | 0.00021798 | 0.00021798 | 0.0 | 0.00 Modify | 0.81207 | 0.81207 | 0.81207 | 0.0 | 0.11 Other | | 0.1073 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5945.00 ave 5945 max 5945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538790.0 ave 538790 max 538790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538790 Ave neighs/atom = 134.69750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.183064318877, Press = -1.16436808119625 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13151.97 -13151.97 -13294.649 -13294.649 276.02159 276.02159 67457.156 67457.156 433.80637 433.80637 18000 -13153.277 -13153.277 -13292.945 -13292.945 270.19855 270.19855 67462.507 67462.507 433.58169 433.58169 Loop time of 761.621 on 1 procs for 1000 steps with 4000 atoms Performance: 0.113 ns/day, 211.561 hours/ns, 1.313 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 760.51 | 760.51 | 760.51 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16767 | 0.16767 | 0.16767 | 0.0 | 0.02 Output | 0.000225 | 0.000225 | 0.000225 | 0.0 | 0.00 Modify | 0.83739 | 0.83739 | 0.83739 | 0.0 | 0.11 Other | | 0.1079 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5997.00 ave 5997 max 5997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538756.0 ave 538756 max 538756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538756 Ave neighs/atom = 134.68900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.139739590288, Press = 0.482089329614414 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13153.277 -13153.277 -13292.945 -13292.945 270.19855 270.19855 67462.507 67462.507 433.58169 433.58169 19000 -13159.785 -13159.785 -13298.032 -13298.032 267.44753 267.44753 67481.826 67481.826 -203.1761 -203.1761 Loop time of 718.857 on 1 procs for 1000 steps with 4000 atoms Performance: 0.120 ns/day, 199.682 hours/ns, 1.391 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 717.83 | 717.83 | 717.83 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15757 | 0.15757 | 0.15757 | 0.0 | 0.02 Output | 0.0002246 | 0.0002246 | 0.0002246 | 0.0 | 0.00 Modify | 0.7676 | 0.7676 | 0.7676 | 0.0 | 0.11 Other | | 0.1029 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939.00 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538766.0 ave 538766 max 538766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538766 Ave neighs/atom = 134.69150 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 67479.1209399919 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0