# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 6.4891187623143205*${_u_distance} variable latticeconst_converted equal 6.4891187623143205*1 lattice diamond ${latticeconst_converted} lattice diamond 6.48911876231432 Lattice spacing in x,y,z = 6.4891188 6.4891188 6.4891188 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (64.891188 64.891188 64.891188) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (64.891188 64.891188 64.891188) create_atoms CPU = 0.009 seconds variable mass_converted equal 118.71*${_u_mass} variable mass_converted equal 118.71*1 kim_interactions Sn WARNING: 'kim_' has been renamed to 'kim '. Please update your input. kim interactions Sn #=== BEGIN kim interactions ================================== pair_style kim MEAM_LAMMPS_KimJeonLee_2015_MgSn__MO_935641703527_001 pair_coeff * * Sn #=== END kim interactions ==================================== mass 1 ${mass_converted} mass 1 118.71 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 273248.110660992 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 273248.110660992/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 273248.110660992/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 273248.110660992/(1*1*${_u_distance}) variable V0_metal equal 273248.110660992/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 273248.110660992*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 273248.110660992 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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_935641703527_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 = 17 17 17 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) = 5.440 | 5.440 | 5.440 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -24774.767 -24774.767 -25119.228 -25119.228 333.15 333.15 273248.11 273248.11 1346.4968 1346.4968 1000 -24390.137 -24390.137 -24761.646 -24761.646 359.30971 359.30971 277721.26 277721.26 -162.50908 -162.50908 Loop time of 901.893 on 1 procs for 1000 steps with 8000 atoms Performance: 0.096 ns/day, 250.526 hours/ns, 1.109 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 | 900.24 | 900.24 | 900.24 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20485 | 0.20485 | 0.20485 | 0.0 | 0.02 Output | 0.00026545 | 0.00026545 | 0.00026545 | 0.0 | 0.00 Modify | 1.2917 | 1.2917 | 1.2917 | 0.0 | 0.14 Other | | 0.1605 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.061 | 5.061 | 5.061 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -24390.137 -24390.137 -24761.646 -24761.646 359.30971 359.30971 277721.26 277721.26 -162.50908 -162.50908 2000 -24428.98 -24428.98 -24778.566 -24778.566 338.10646 338.10646 277539.88 277539.88 -201.74934 -201.74934 Loop time of 823.779 on 1 procs for 1000 steps with 8000 atoms Performance: 0.105 ns/day, 228.828 hours/ns, 1.214 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 822.13 | 822.13 | 822.13 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20846 | 0.20846 | 0.20846 | 0.0 | 0.03 Output | 0.00026153 | 0.00026153 | 0.00026153 | 0.0 | 0.00 Modify | 1.2838 | 1.2838 | 1.2838 | 0.0 | 0.16 Other | | 0.1586 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6782.00 ave 6782 max 6782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469184.0 ave 469184 max 469184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469184 Ave neighs/atom = 58.648000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.061 | 5.061 | 5.061 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -24428.98 -24428.98 -24778.566 -24778.566 338.10646 338.10646 277539.88 277539.88 -201.74934 -201.74934 3000 -24416.382 -24416.382 -24766.783 -24766.783 338.89432 338.89432 277654.75 277654.75 -239.64052 -239.64052 Loop time of 837.6 on 1 procs for 1000 steps with 8000 atoms Performance: 0.103 ns/day, 232.667 hours/ns, 1.194 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 835.91 | 835.91 | 835.91 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2104 | 0.2104 | 0.2104 | 0.0 | 0.03 Output | 0.00032686 | 0.00032686 | 0.00032686 | 0.0 | 0.00 Modify | 1.3134 | 1.3134 | 1.3134 | 0.0 | 0.16 Other | | 0.1613 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6772.00 ave 6772 max 6772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471014.0 ave 471014 max 471014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471014 Ave neighs/atom = 58.876750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.061 | 5.061 | 5.061 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -24416.382 -24416.382 -24766.783 -24766.783 338.89432 338.89432 277654.75 277654.75 -239.64052 -239.64052 4000 -24418.752 -24418.752 -24758.002 -24758.002 328.11028 328.11028 277539.07 277539.07 -4.5182793 -4.5182793 Loop time of 910.674 on 1 procs for 1000 steps with 8000 atoms Performance: 0.095 ns/day, 252.965 hours/ns, 1.098 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 908.75 | 908.75 | 908.75 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22714 | 0.22714 | 0.22714 | 0.0 | 0.02 Output | 0.00032005 | 0.00032005 | 0.00032005 | 0.0 | 0.00 Modify | 1.5151 | 1.5151 | 1.5151 | 0.0 | 0.17 Other | | 0.1766 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6778.00 ave 6778 max 6778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469606.0 ave 469606 max 469606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469606 Ave neighs/atom = 58.700750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.061 | 5.061 | 5.061 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -24418.752 -24418.752 -24758.002 -24758.002 328.11028 328.11028 277539.07 277539.07 -4.5182793 -4.5182793 5000 -24422.28 -24422.28 -24764.061 -24764.061 330.55872 330.55872 277654.46 277654.46 -223.54799 -223.54799 Loop time of 949.531 on 1 procs for 1000 steps with 8000 atoms Performance: 0.091 ns/day, 263.759 hours/ns, 1.053 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 947.48 | 947.48 | 947.48 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23462 | 0.23462 | 0.23462 | 0.0 | 0.02 Output | 0.00022729 | 0.00022729 | 0.00022729 | 0.0 | 0.00 Modify | 1.6352 | 1.6352 | 1.6352 | 0.0 | 0.17 Other | | 0.1833 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6781.00 ave 6781 max 6781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470506.0 ave 470506 max 470506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470506 Ave neighs/atom = 58.813250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 335.507209312089, Press = 144.105193772173 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.061 | 5.061 | 5.061 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -24422.28 -24422.28 -24764.061 -24764.061 330.55872 330.55872 277654.46 277654.46 -223.54799 -223.54799 6000 -24422.879 -24422.879 -24769.664 -24769.664 335.39806 335.39806 277335.13 277335.13 174.14663 174.14663 Loop time of 889.904 on 1 procs for 1000 steps with 8000 atoms Performance: 0.097 ns/day, 247.196 hours/ns, 1.124 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 888 | 888 | 888 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22181 | 0.22181 | 0.22181 | 0.0 | 0.02 Output | 0.00023148 | 0.00023148 | 0.00023148 | 0.0 | 0.00 Modify | 1.5072 | 1.5072 | 1.5072 | 0.0 | 0.17 Other | | 0.1728 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6783.00 ave 6783 max 6783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469584.0 ave 469584 max 469584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469584 Ave neighs/atom = 58.698000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.426419437784, Press = 10.7241860451781 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.061 | 5.061 | 5.061 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -24422.879 -24422.879 -24769.664 -24769.664 335.39806 335.39806 277335.13 277335.13 174.14663 174.14663 7000 -24410.596 -24410.596 -24758.697 -24758.697 336.67102 336.67102 277389.36 277389.36 253.58205 253.58205 Loop time of 828.75 on 1 procs for 1000 steps with 8000 atoms Performance: 0.104 ns/day, 230.208 hours/ns, 1.207 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 827.06 | 827.06 | 827.06 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20846 | 0.20846 | 0.20846 | 0.0 | 0.03 Output | 0.00026793 | 0.00026793 | 0.00026793 | 0.0 | 0.00 Modify | 1.3253 | 1.3253 | 1.3253 | 0.0 | 0.16 Other | | 0.1598 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6792.00 ave 6792 max 6792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 472130.0 ave 472130 max 472130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472130 Ave neighs/atom = 59.016250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.065788247383, Press = 1.95357192188139 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.061 | 5.061 | 5.061 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -24410.596 -24410.596 -24758.697 -24758.697 336.67102 336.67102 277389.36 277389.36 253.58205 253.58205 8000 -24432.116 -24432.116 -24763.834 -24763.834 320.82579 320.82579 277299.37 277299.37 244.90089 244.90089 Loop time of 828.701 on 1 procs for 1000 steps with 8000 atoms Performance: 0.104 ns/day, 230.195 hours/ns, 1.207 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 827.01 | 827.01 | 827.01 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20993 | 0.20993 | 0.20993 | 0.0 | 0.03 Output | 0.0002257 | 0.0002257 | 0.0002257 | 0.0 | 0.00 Modify | 1.3227 | 1.3227 | 1.3227 | 0.0 | 0.16 Other | | 0.1593 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6817.00 ave 6817 max 6817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471450.0 ave 471450 max 471450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471450 Ave neighs/atom = 58.931250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.15333915138, Press = -2.94709054702876 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.061 | 5.061 | 5.061 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -24432.116 -24432.116 -24763.834 -24763.834 320.82579 320.82579 277299.37 277299.37 244.90089 244.90089 9000 -24413.377 -24413.377 -24751.12 -24751.12 326.65182 326.65182 277585.88 277585.88 -2.1024278 -2.1024278 Loop time of 828.186 on 1 procs for 1000 steps with 8000 atoms Performance: 0.104 ns/day, 230.052 hours/ns, 1.207 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 826.5 | 826.5 | 826.5 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20591 | 0.20591 | 0.20591 | 0.0 | 0.02 Output | 0.00023085 | 0.00023085 | 0.00023085 | 0.0 | 0.00 Modify | 1.3232 | 1.3232 | 1.3232 | 0.0 | 0.16 Other | | 0.1598 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6786.00 ave 6786 max 6786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471482.0 ave 471482 max 471482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471482 Ave neighs/atom = 58.935250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.04376987544, Press = 0.597243776021245 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.061 | 5.061 | 5.061 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -24413.377 -24413.377 -24751.12 -24751.12 326.65182 326.65182 277585.88 277585.88 -2.1024278 -2.1024278 10000 -24420.82 -24420.82 -24758.479 -24758.479 326.57071 326.57071 277539.76 277539.76 -22.257843 -22.257843 Loop time of 826.241 on 1 procs for 1000 steps with 8000 atoms Performance: 0.105 ns/day, 229.511 hours/ns, 1.210 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 824.56 | 824.56 | 824.56 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20638 | 0.20638 | 0.20638 | 0.0 | 0.02 Output | 0.00022452 | 0.00022452 | 0.00022452 | 0.0 | 0.00 Modify | 1.312 | 1.312 | 1.312 | 0.0 | 0.16 Other | | 0.1588 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6808.00 ave 6808 max 6808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469962.0 ave 469962 max 469962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469962 Ave neighs/atom = 58.745250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.205142702998, Press = 1.94994200409204 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.061 | 5.061 | 5.061 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -24420.82 -24420.82 -24758.479 -24758.479 326.57071 326.57071 277539.76 277539.76 -22.257843 -22.257843 11000 -24418.2 -24418.2 -24768.257 -24768.257 338.56148 338.56148 277379.43 277379.43 159.38232 159.38232 Loop time of 826.879 on 1 procs for 1000 steps with 8000 atoms Performance: 0.104 ns/day, 229.689 hours/ns, 1.209 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 825.2 | 825.2 | 825.2 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20637 | 0.20637 | 0.20637 | 0.0 | 0.02 Output | 0.0002773 | 0.0002773 | 0.0002773 | 0.0 | 0.00 Modify | 1.3121 | 1.3121 | 1.3121 | 0.0 | 0.16 Other | | 0.1589 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6792.00 ave 6792 max 6792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470382.0 ave 470382 max 470382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470382 Ave neighs/atom = 58.797750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.143119712534, Press = 2.11986151929524 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.061 | 5.061 | 5.061 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -24418.2 -24418.2 -24768.257 -24768.257 338.56148 338.56148 277379.43 277379.43 159.38232 159.38232 12000 -24419.458 -24419.458 -24766.011 -24766.011 335.17343 335.17343 277125.43 277125.43 514.25355 514.25355 Loop time of 826.647 on 1 procs for 1000 steps with 8000 atoms Performance: 0.105 ns/day, 229.624 hours/ns, 1.210 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 824.97 | 824.97 | 824.97 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20661 | 0.20661 | 0.20661 | 0.0 | 0.02 Output | 0.00023713 | 0.00023713 | 0.00023713 | 0.0 | 0.00 Modify | 1.3139 | 1.3139 | 1.3139 | 0.0 | 0.16 Other | | 0.1583 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6795.00 ave 6795 max 6795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471570.0 ave 471570 max 471570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471570 Ave neighs/atom = 58.946250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.181748318485, Press = -0.511411207244235 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.061 | 5.061 | 5.061 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -24419.458 -24419.458 -24766.011 -24766.011 335.17343 335.17343 277125.43 277125.43 514.25355 514.25355 13000 -24418.496 -24418.496 -24767.153 -24767.153 337.20775 337.20775 277513.29 277513.29 -6.1117201 -6.1117201 Loop time of 917.695 on 1 procs for 1000 steps with 8000 atoms Performance: 0.094 ns/day, 254.915 hours/ns, 1.090 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 915.73 | 915.73 | 915.73 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2233 | 0.2233 | 0.2233 | 0.0 | 0.02 Output | 0.00022066 | 0.00022066 | 0.00022066 | 0.0 | 0.00 Modify | 1.5616 | 1.5616 | 1.5616 | 0.0 | 0.17 Other | | 0.177 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6777.00 ave 6777 max 6777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 473266.0 ave 473266 max 473266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473266 Ave neighs/atom = 59.158250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.230249743676, Press = -1.15686211420511 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.061 | 5.061 | 5.061 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -24418.496 -24418.496 -24767.153 -24767.153 337.20775 337.20775 277513.29 277513.29 -6.1117201 -6.1117201 14000 -24418.842 -24418.842 -24763.627 -24763.627 333.4635 333.4635 277671.84 277671.84 -228.1293 -228.1293 Loop time of 894.592 on 1 procs for 1000 steps with 8000 atoms Performance: 0.097 ns/day, 248.498 hours/ns, 1.118 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 892.7 | 892.7 | 892.7 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21813 | 0.21813 | 0.21813 | 0.0 | 0.02 Output | 0.00022357 | 0.00022357 | 0.00022357 | 0.0 | 0.00 Modify | 1.4967 | 1.4967 | 1.4967 | 0.0 | 0.17 Other | | 0.1746 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6785.00 ave 6785 max 6785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471088.0 ave 471088 max 471088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471088 Ave neighs/atom = 58.886000 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 277510.104084848 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0