# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.195095829665661*${_u_distance} variable latticeconst_converted equal 4.195095829665661*1 lattice bcc ${latticeconst_converted} lattice bcc 4.19509582966566 Lattice spacing in x,y,z = 4.1950958 4.1950958 4.1950958 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (41.950958 41.950958 41.950958) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (41.950958 41.950958 41.950958) create_atoms CPU = 0.005 seconds variable mass_converted equal 22.98977*${_u_mass} variable mass_converted equal 22.98977*1 kim_interactions Na WARNING: 'kim_' has been renamed to 'kim '. Please update your input. kim interactions Na #=== BEGIN kim interactions ================================== pair_style kim MEAM_LAMMPS_KimKoLee_2020_Na__MO_321355778754_001 pair_coeff * * Na #=== END kim interactions ==================================== mass 1 ${mass_converted} mass 1 22.98977 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 73828.7742291291 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 73828.7742291291/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 73828.7742291291/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 73828.7742291291/(1*1*${_u_distance}) variable V0_metal equal 73828.7742291291/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 73828.7742291291*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 73828.7742291291 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 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_321355778754_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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -2150.1871 -2150.1871 -2225.9344 -2225.9344 293.15 293.15 73828.774 73828.774 1095.873 1095.873 1000 -2062.8079 -2062.8079 -2136.896 -2136.896 286.72865 286.72865 77798.517 77798.517 -302.32568 -302.32568 Loop time of 88.5789 on 1 procs for 1000 steps with 2000 atoms Performance: 0.975 ns/day, 24.605 hours/ns, 11.289 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 | 87.868 | 87.868 | 87.868 | 0.0 | 99.20 Neigh | 0.17405 | 0.17405 | 0.17405 | 0.0 | 0.20 Comm | 0.088286 | 0.088286 | 0.088286 | 0.0 | 0.10 Output | 0.00022895 | 0.00022895 | 0.00022895 | 0.0 | 0.00 Modify | 0.39016 | 0.39016 | 0.39016 | 0.0 | 0.44 Other | | 0.05865 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2806.00 ave 2806 max 2806 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: 62962.0 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 31.481000 Neighbor list builds = 12 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -2062.8079 -2062.8079 -2136.896 -2136.896 286.72865 286.72865 77798.517 77798.517 -302.32568 -302.32568 2000 -2066.4284 -2066.4284 -2141.6836 -2141.6836 291.24533 291.24533 77080.819 77080.819 68.175134 68.175134 Loop time of 92.9505 on 1 procs for 1000 steps with 2000 atoms Performance: 0.930 ns/day, 25.820 hours/ns, 10.758 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.206 | 92.206 | 92.206 | 0.0 | 99.20 Neigh | 0.17917 | 0.17917 | 0.17917 | 0.0 | 0.19 Comm | 0.088491 | 0.088491 | 0.088491 | 0.0 | 0.10 Output | 0.00018481 | 0.00018481 | 0.00018481 | 0.0 | 0.00 Modify | 0.41668 | 0.41668 | 0.41668 | 0.0 | 0.45 Other | | 0.05973 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2853.00 ave 2853 max 2853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63302.0 ave 63302 max 63302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63302 Ave neighs/atom = 31.651000 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -2066.4284 -2066.4284 -2141.6836 -2141.6836 291.24533 291.24533 77080.819 77080.819 68.175134 68.175134 3000 -2064.4656 -2064.4656 -2141.6536 -2141.6536 298.72584 298.72584 77511.617 77511.617 -147.98023 -147.98023 Loop time of 83.6904 on 1 procs for 1000 steps with 2000 atoms Performance: 1.032 ns/day, 23.247 hours/ns, 11.949 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.029 | 83.029 | 83.029 | 0.0 | 99.21 Neigh | 0.16942 | 0.16942 | 0.16942 | 0.0 | 0.20 Comm | 0.081644 | 0.081644 | 0.081644 | 0.0 | 0.10 Output | 0.00020715 | 0.00020715 | 0.00020715 | 0.0 | 0.00 Modify | 0.35458 | 0.35458 | 0.35458 | 0.0 | 0.42 Other | | 0.0555 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2866.00 ave 2866 max 2866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62880.0 ave 62880 max 62880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62880 Ave neighs/atom = 31.440000 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -2064.4656 -2064.4656 -2141.6536 -2141.6536 298.72584 298.72584 77511.617 77511.617 -147.98023 -147.98023 4000 -2070.0212 -2070.0212 -2144.3733 -2144.3733 287.75019 287.75019 77181.561 77181.561 7.2115299 7.2115299 Loop time of 79.2519 on 1 procs for 1000 steps with 2000 atoms Performance: 1.090 ns/day, 22.014 hours/ns, 12.618 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.624 | 78.624 | 78.624 | 0.0 | 99.21 Neigh | 0.16524 | 0.16524 | 0.16524 | 0.0 | 0.21 Comm | 0.077489 | 0.077489 | 0.077489 | 0.0 | 0.10 Output | 0.00018548 | 0.00018548 | 0.00018548 | 0.0 | 0.00 Modify | 0.33032 | 0.33032 | 0.33032 | 0.0 | 0.42 Other | | 0.05419 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2863.00 ave 2863 max 2863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62948.0 ave 62948 max 62948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62948 Ave neighs/atom = 31.474000 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -2070.0212 -2070.0212 -2144.3733 -2144.3733 287.75019 287.75019 77181.561 77181.561 7.2115299 7.2115299 5000 -2065.9199 -2065.9199 -2142.0448 -2142.0448 294.61121 294.61121 77145.784 77145.784 -26.479163 -26.479163 Loop time of 79.4323 on 1 procs for 1000 steps with 2000 atoms Performance: 1.088 ns/day, 22.065 hours/ns, 12.589 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.803 | 78.803 | 78.803 | 0.0 | 99.21 Neigh | 0.16545 | 0.16545 | 0.16545 | 0.0 | 0.21 Comm | 0.077364 | 0.077364 | 0.077364 | 0.0 | 0.10 Output | 0.00015495 | 0.00015495 | 0.00015495 | 0.0 | 0.00 Modify | 0.33229 | 0.33229 | 0.33229 | 0.0 | 0.42 Other | | 0.05408 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2842.00 ave 2842 max 2842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62998.0 ave 62998 max 62998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62998 Ave neighs/atom = 31.499000 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 296.029854537671, Press = 92.804555258601 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -2065.9199 -2065.9199 -2142.0448 -2142.0448 294.61121 294.61121 77145.784 77145.784 -26.479163 -26.479163 6000 -2068.8079 -2068.8079 -2146.2823 -2146.2823 299.83402 299.83402 77133.52 77133.52 159.34255 159.34255 Loop time of 79.4153 on 1 procs for 1000 steps with 2000 atoms Performance: 1.088 ns/day, 22.060 hours/ns, 12.592 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.77 | 78.77 | 78.77 | 0.0 | 99.19 Neigh | 0.16541 | 0.16541 | 0.16541 | 0.0 | 0.21 Comm | 0.07776 | 0.07776 | 0.07776 | 0.0 | 0.10 Output | 0.0001527 | 0.0001527 | 0.0001527 | 0.0 | 0.00 Modify | 0.34819 | 0.34819 | 0.34819 | 0.0 | 0.44 Other | | 0.05419 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2869.00 ave 2869 max 2869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63016.0 ave 63016 max 63016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63016 Ave neighs/atom = 31.508000 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 294.015452035348, Press = 0.0741642145075535 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -2068.8079 -2068.8079 -2146.2823 -2146.2823 299.83402 299.83402 77133.52 77133.52 159.34255 159.34255 7000 -2065.5727 -2065.5727 -2140.4297 -2140.4297 289.70426 289.70426 77324.87 77324.87 -103.37501 -103.37501 Loop time of 79.4603 on 1 procs for 1000 steps with 2000 atoms Performance: 1.087 ns/day, 22.072 hours/ns, 12.585 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.801 | 78.801 | 78.801 | 0.0 | 99.17 Neigh | 0.1793 | 0.1793 | 0.1793 | 0.0 | 0.23 Comm | 0.07821 | 0.07821 | 0.07821 | 0.0 | 0.10 Output | 0.00015189 | 0.00015189 | 0.00015189 | 0.0 | 0.00 Modify | 0.34762 | 0.34762 | 0.34762 | 0.0 | 0.44 Other | | 0.05377 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2845.00 ave 2845 max 2845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63046.0 ave 63046 max 63046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63046 Ave neighs/atom = 31.523000 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.790300811829, Press = 2.3293970098864 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -2065.5727 -2065.5727 -2140.4297 -2140.4297 289.70426 289.70426 77324.87 77324.87 -103.37501 -103.37501 8000 -2070.8132 -2070.8132 -2144.6644 -2144.6644 285.81158 285.81158 77027.367 77027.367 136.55895 136.55895 Loop time of 79.8368 on 1 procs for 1000 steps with 2000 atoms Performance: 1.082 ns/day, 22.177 hours/ns, 12.526 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.189 | 79.189 | 79.189 | 0.0 | 99.19 Neigh | 0.16652 | 0.16652 | 0.16652 | 0.0 | 0.21 Comm | 0.079445 | 0.079445 | 0.079445 | 0.0 | 0.10 Output | 0.00015395 | 0.00015395 | 0.00015395 | 0.0 | 0.00 Modify | 0.34829 | 0.34829 | 0.34829 | 0.0 | 0.44 Other | | 0.05354 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2854.00 ave 2854 max 2854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63050.0 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 31.525000 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.464953327558, Press = 5.43954216910497 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -2070.8132 -2070.8132 -2144.6644 -2144.6644 285.81158 285.81158 77027.367 77027.367 136.55895 136.55895 9000 -2064.5245 -2064.5245 -2140.0069 -2140.0069 292.12445 292.12445 77642.704 77642.704 -319.52018 -319.52018 Loop time of 79.8839 on 1 procs for 1000 steps with 2000 atoms Performance: 1.082 ns/day, 22.190 hours/ns, 12.518 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.22 | 79.22 | 79.22 | 0.0 | 99.17 Neigh | 0.18043 | 0.18043 | 0.18043 | 0.0 | 0.23 Comm | 0.08006 | 0.08006 | 0.08006 | 0.0 | 0.10 Output | 0.00018168 | 0.00018168 | 0.00018168 | 0.0 | 0.00 Modify | 0.34947 | 0.34947 | 0.34947 | 0.0 | 0.44 Other | | 0.054 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2807.00 ave 2807 max 2807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62480.0 ave 62480 max 62480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62480 Ave neighs/atom = 31.240000 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.369260033739, Press = -2.73322994398089 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -2064.5245 -2064.5245 -2140.0069 -2140.0069 292.12445 292.12445 77642.704 77642.704 -319.52018 -319.52018 10000 -2066.8104 -2066.8104 -2141.9361 -2141.9361 290.74417 290.74417 76885.514 76885.514 375.24799 375.24799 Loop time of 79.2346 on 1 procs for 1000 steps with 2000 atoms Performance: 1.090 ns/day, 22.010 hours/ns, 12.621 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.575 | 78.575 | 78.575 | 0.0 | 99.17 Neigh | 0.17894 | 0.17894 | 0.17894 | 0.0 | 0.23 Comm | 0.078367 | 0.078367 | 0.078367 | 0.0 | 0.10 Output | 0.00015266 | 0.00015266 | 0.00015266 | 0.0 | 0.00 Modify | 0.34718 | 0.34718 | 0.34718 | 0.0 | 0.44 Other | | 0.05462 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2836.00 ave 2836 max 2836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63508.0 ave 63508 max 63508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63508 Ave neighs/atom = 31.754000 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.541325203844, Press = 1.39591945794031 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -2066.8104 -2066.8104 -2141.9361 -2141.9361 290.74417 290.74417 76885.514 76885.514 375.24799 375.24799 11000 -2067.8961 -2067.8961 -2143.7586 -2143.7586 293.59569 293.59569 77445.757 77445.757 -180.4435 -180.4435 Loop time of 79.2364 on 1 procs for 1000 steps with 2000 atoms Performance: 1.090 ns/day, 22.010 hours/ns, 12.620 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.579 | 78.579 | 78.579 | 0.0 | 99.17 Neigh | 0.17897 | 0.17897 | 0.17897 | 0.0 | 0.23 Comm | 0.077362 | 0.077362 | 0.077362 | 0.0 | 0.10 Output | 0.00015471 | 0.00015471 | 0.00015471 | 0.0 | 0.00 Modify | 0.34646 | 0.34646 | 0.34646 | 0.0 | 0.44 Other | | 0.05457 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2847.00 ave 2847 max 2847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62790.0 ave 62790 max 62790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62790 Ave neighs/atom = 31.395000 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 77263.2485291915 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0