# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.070949114859104*${_u_distance} variable latticeconst_converted equal 4.070949114859104*1 lattice fcc ${latticeconst_converted} lattice fcc 4.0709491148591 Lattice spacing in x,y,z = 4.0709491 4.0709491 4.0709491 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.709491 40.709491 40.709491) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.709491 40.709491 40.709491) create_atoms CPU = 0.001 seconds variable mass_converted equal 26.981538*${_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_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_000 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 67466.3199780437 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67466.3199780437/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67466.3199780437/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 67466.3199780437/(1*1*${_u_distance}) variable V0_metal equal 67466.3199780437/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 67466.3199780437*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 67466.3199780437 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 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_304347095149_000#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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.143 | 4.143 | 4.143 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13314.622 -13314.622 -13476.493 -13476.493 313.15 313.15 67466.32 67466.32 2562.7021 2562.7021 1000 -13123.385 -13123.385 -13282.752 -13282.752 308.30746 308.30746 67983.356 67983.356 199.00938 199.00938 Loop time of 97.5282 on 1 procs for 1000 steps with 4000 atoms Performance: 0.886 ns/day, 27.091 hours/ns, 10.253 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.136 | 97.136 | 97.136 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037764 | 0.037764 | 0.037764 | 0.0 | 0.04 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.30806 | 0.30806 | 0.30806 | 0.0 | 0.32 Other | | 0.04652 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 216000.0 ave 216000 max 216000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216000 Ave neighs/atom = 54.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13123.385 -13123.385 -13282.752 -13282.752 308.30746 308.30746 67983.356 67983.356 199.00938 199.00938 2000 -13144.65 -13144.65 -13302.903 -13302.903 306.14938 306.14938 68000.416 68000.416 -1077.3389 -1077.3389 Loop time of 98.3753 on 1 procs for 1000 steps with 4000 atoms Performance: 0.878 ns/day, 27.326 hours/ns, 10.165 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.974 | 97.974 | 97.974 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042401 | 0.042401 | 0.042401 | 0.0 | 0.04 Output | 0.00014609 | 0.00014609 | 0.00014609 | 0.0 | 0.00 Modify | 0.3066 | 0.3066 | 0.3066 | 0.0 | 0.31 Other | | 0.05167 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4527.00 ave 4527 max 4527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216046.0 ave 216046 max 216046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216046 Ave neighs/atom = 54.011500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13144.65 -13144.65 -13302.903 -13302.903 306.14938 306.14938 68000.416 68000.416 -1077.3389 -1077.3389 3000 -13130.552 -13130.552 -13291.294 -13291.294 310.96702 310.96702 67764.673 67764.673 2210.6371 2210.6371 Loop time of 98.264 on 1 procs for 1000 steps with 4000 atoms Performance: 0.879 ns/day, 27.296 hours/ns, 10.177 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.869 | 97.869 | 97.869 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043033 | 0.043033 | 0.043033 | 0.0 | 0.04 Output | 0.0001384 | 0.0001384 | 0.0001384 | 0.0 | 0.00 Modify | 0.3038 | 0.3038 | 0.3038 | 0.0 | 0.31 Other | | 0.04795 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4644.00 ave 4644 max 4644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216018.0 ave 216018 max 216018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216018 Ave neighs/atom = 54.004500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13130.552 -13130.552 -13291.294 -13291.294 310.96702 310.96702 67764.673 67764.673 2210.6371 2210.6371 4000 -13143.357 -13143.357 -13301.952 -13301.952 306.81245 306.81245 67952.637 67952.637 -473.44703 -473.44703 Loop time of 97.242 on 1 procs for 1000 steps with 4000 atoms Performance: 0.889 ns/day, 27.012 hours/ns, 10.284 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.854 | 96.854 | 96.854 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042034 | 0.042034 | 0.042034 | 0.0 | 0.04 Output | 0.00014952 | 0.00014952 | 0.00014952 | 0.0 | 0.00 Modify | 0.29862 | 0.29862 | 0.29862 | 0.0 | 0.31 Other | | 0.04687 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4607.00 ave 4607 max 4607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216048.0 ave 216048 max 216048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216048 Ave neighs/atom = 54.012000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13143.357 -13143.357 -13301.952 -13301.952 306.81245 306.81245 67952.637 67952.637 -473.44703 -473.44703 5000 -13131.38 -13131.38 -13295.914 -13295.914 318.30169 318.30169 68006.413 68006.413 -522.96296 -522.96296 Loop time of 97.8744 on 1 procs for 1000 steps with 4000 atoms Performance: 0.883 ns/day, 27.187 hours/ns, 10.217 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.482 | 97.482 | 97.482 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042533 | 0.042533 | 0.042533 | 0.0 | 0.04 Output | 9.8994e-05 | 9.8994e-05 | 9.8994e-05 | 0.0 | 0.00 Modify | 0.30317 | 0.30317 | 0.30317 | 0.0 | 0.31 Other | | 0.04648 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4641.00 ave 4641 max 4641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216058.0 ave 216058 max 216058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216058 Ave neighs/atom = 54.014500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 319.463649656888, Press = 432.596022127051 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13131.38 -13131.38 -13295.914 -13295.914 318.30169 318.30169 68006.413 68006.413 -522.96296 -522.96296 6000 -13142.176 -13142.176 -13299.554 -13299.554 304.45921 304.45921 67843.851 67843.851 922.45048 922.45048 Loop time of 97.6211 on 1 procs for 1000 steps with 4000 atoms Performance: 0.885 ns/day, 27.117 hours/ns, 10.244 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.222 | 97.222 | 97.222 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041461 | 0.041461 | 0.041461 | 0.0 | 0.04 Output | 0.00010913 | 0.00010913 | 0.00010913 | 0.0 | 0.00 Modify | 0.30967 | 0.30967 | 0.30967 | 0.0 | 0.32 Other | | 0.04763 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4590.00 ave 4590 max 4590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216030.0 ave 216030 max 216030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216030 Ave neighs/atom = 54.007500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.437248867757, Press = 20.2316140645097 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13142.176 -13142.176 -13299.554 -13299.554 304.45921 304.45921 67843.851 67843.851 922.45048 922.45048 7000 -13133.386 -13133.386 -13295.085 -13295.085 312.81722 312.81722 67979.245 67979.245 -372.16989 -372.16989 Loop time of 97.0747 on 1 procs for 1000 steps with 4000 atoms Performance: 0.890 ns/day, 26.965 hours/ns, 10.301 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.679 | 96.679 | 96.679 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041484 | 0.041484 | 0.041484 | 0.0 | 0.04 Output | 0.0001164 | 0.0001164 | 0.0001164 | 0.0 | 0.00 Modify | 0.30755 | 0.30755 | 0.30755 | 0.0 | 0.32 Other | | 0.04685 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4603.00 ave 4603 max 4603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216076.0 ave 216076 max 216076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216076 Ave neighs/atom = 54.019000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.383276510455, Press = -0.526376205880088 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13133.386 -13133.386 -13295.085 -13295.085 312.81722 312.81722 67979.245 67979.245 -372.16989 -372.16989 8000 -13136.426 -13136.426 -13298.996 -13298.996 314.50189 314.50189 67980.561 67980.561 -440.07377 -440.07377 Loop time of 97.3769 on 1 procs for 1000 steps with 4000 atoms Performance: 0.887 ns/day, 27.049 hours/ns, 10.269 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.979 | 96.979 | 96.979 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041783 | 0.041783 | 0.041783 | 0.0 | 0.04 Output | 9.5722e-05 | 9.5722e-05 | 9.5722e-05 | 0.0 | 0.00 Modify | 0.30936 | 0.30936 | 0.30936 | 0.0 | 0.32 Other | | 0.04698 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4648.00 ave 4648 max 4648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215972.0 ave 215972 max 215972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215972 Ave neighs/atom = 53.993000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.213408057987, Press = 17.6647600416162 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13136.426 -13136.426 -13298.996 -13298.996 314.50189 314.50189 67980.561 67980.561 -440.07377 -440.07377 9000 -13138.129 -13138.129 -13299.422 -13299.422 312.03305 312.03305 67788.97 67788.97 1366.6363 1366.6363 Loop time of 97.1219 on 1 procs for 1000 steps with 4000 atoms Performance: 0.890 ns/day, 26.978 hours/ns, 10.296 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.724 | 96.724 | 96.724 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041663 | 0.041663 | 0.041663 | 0.0 | 0.04 Output | 9.4035e-05 | 9.4035e-05 | 9.4035e-05 | 0.0 | 0.00 Modify | 0.30951 | 0.30951 | 0.30951 | 0.0 | 0.32 Other | | 0.04695 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4587.00 ave 4587 max 4587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215948.0 ave 215948 max 215948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215948 Ave neighs/atom = 53.987000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.524588141631, Press = 1.51790281845806 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.150 | 4.150 | 4.150 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13138.129 -13138.129 -13299.422 -13299.422 312.03305 312.03305 67788.97 67788.97 1366.6363 1366.6363 10000 -13135.438 -13135.438 -13299.565 -13299.565 317.51568 317.51568 68045.204 68045.204 -1210.2036 -1210.2036 Loop time of 98.7516 on 1 procs for 1000 steps with 4000 atoms Performance: 0.875 ns/day, 27.431 hours/ns, 10.126 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.346 | 98.346 | 98.346 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042324 | 0.042324 | 0.042324 | 0.0 | 0.04 Output | 8.2817e-05 | 8.2817e-05 | 8.2817e-05 | 0.0 | 0.00 Modify | 0.31511 | 0.31511 | 0.31511 | 0.0 | 0.32 Other | | 0.04802 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4669.00 ave 4669 max 4669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216076.0 ave 216076 max 216076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216076 Ave neighs/atom = 54.019000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.502880929142, Press = -0.356940187757056 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13135.438 -13135.438 -13299.565 -13299.565 317.51568 317.51568 68045.204 68045.204 -1210.2036 -1210.2036 11000 -13136.85 -13136.85 -13299.001 -13299.001 313.69225 313.69225 67929.973 67929.973 56.637369 56.637369 Loop time of 97.6831 on 1 procs for 1000 steps with 4000 atoms Performance: 0.884 ns/day, 27.134 hours/ns, 10.237 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.278 | 97.278 | 97.278 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041738 | 0.041738 | 0.041738 | 0.0 | 0.04 Output | 0.00010033 | 0.00010033 | 0.00010033 | 0.0 | 0.00 Modify | 0.31444 | 0.31444 | 0.31444 | 0.0 | 0.32 Other | | 0.04918 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4569.00 ave 4569 max 4569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216002.0 ave 216002 max 216002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216002 Ave neighs/atom = 54.000500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.722055238151, Press = 5.21549005369382 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13136.85 -13136.85 -13299.001 -13299.001 313.69225 313.69225 67929.973 67929.973 56.637369 56.637369 12000 -13137.267 -13137.267 -13299.651 -13299.651 314.14237 314.14237 67915.911 67915.911 -6.3696555 -6.3696555 Loop time of 97.4826 on 1 procs for 1000 steps with 4000 atoms Performance: 0.886 ns/day, 27.079 hours/ns, 10.258 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.079 | 97.079 | 97.079 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042194 | 0.042194 | 0.042194 | 0.0 | 0.04 Output | 9.8636e-05 | 9.8636e-05 | 9.8636e-05 | 0.0 | 0.00 Modify | 0.31208 | 0.31208 | 0.31208 | 0.0 | 0.32 Other | | 0.04902 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4648.00 ave 4648 max 4648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216034.0 ave 216034 max 216034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216034 Ave neighs/atom = 54.008500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.700567768472, Press = 2.75814479187401 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13137.267 -13137.267 -13299.651 -13299.651 314.14237 314.14237 67915.911 67915.911 -6.3696555 -6.3696555 13000 -13131.45 -13131.45 -13298.648 -13298.648 323.45591 323.45591 67995.372 67995.372 -568.48371 -568.48371 Loop time of 96.6722 on 1 procs for 1000 steps with 4000 atoms Performance: 0.894 ns/day, 26.853 hours/ns, 10.344 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.28 | 96.28 | 96.28 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041297 | 0.041297 | 0.041297 | 0.0 | 0.04 Output | 0.00010404 | 0.00010404 | 0.00010404 | 0.0 | 0.00 Modify | 0.30479 | 0.30479 | 0.30479 | 0.0 | 0.32 Other | | 0.0459 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4644.00 ave 4644 max 4644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216078.0 ave 216078 max 216078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216078 Ave neighs/atom = 54.019500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.826716488592, Press = 1.51308712006698 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13131.45 -13131.45 -13298.648 -13298.648 323.45591 323.45591 67995.372 67995.372 -568.48371 -568.48371 14000 -13136.524 -13136.524 -13297.739 -13297.739 311.88056 311.88056 67896.361 67896.361 418.67707 418.67707 Loop time of 96.7659 on 1 procs for 1000 steps with 4000 atoms Performance: 0.893 ns/day, 26.879 hours/ns, 10.334 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.374 | 96.374 | 96.374 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040925 | 0.040925 | 0.040925 | 0.0 | 0.04 Output | 0.00015158 | 0.00015158 | 0.00015158 | 0.0 | 0.00 Modify | 0.30529 | 0.30529 | 0.30529 | 0.0 | 0.32 Other | | 0.04517 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4587.00 ave 4587 max 4587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216014.0 ave 216014 max 216014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216014 Ave neighs/atom = 54.003500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.832730930734, Press = 4.50062066119592 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13136.524 -13136.524 -13297.739 -13297.739 311.88056 311.88056 67896.361 67896.361 418.67707 418.67707 15000 -13140.405 -13140.405 -13302.705 -13302.705 313.98117 313.98117 67880.969 67880.969 465.55195 465.55195 Loop time of 96.8115 on 1 procs for 1000 steps with 4000 atoms Performance: 0.892 ns/day, 26.892 hours/ns, 10.329 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.419 | 96.419 | 96.419 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041342 | 0.041342 | 0.041342 | 0.0 | 0.04 Output | 0.00039865 | 0.00039865 | 0.00039865 | 0.0 | 0.00 Modify | 0.30551 | 0.30551 | 0.30551 | 0.0 | 0.32 Other | | 0.04546 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4635.00 ave 4635 max 4635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216032.0 ave 216032 max 216032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216032 Ave neighs/atom = 54.008000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.85258648974, Press = -1.03414403285953 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13140.405 -13140.405 -13302.705 -13302.705 313.98117 313.98117 67880.969 67880.969 465.55195 465.55195 16000 -13130.18 -13130.18 -13295.602 -13295.602 320.01881 320.01881 68056.717 68056.717 -1126.7805 -1126.7805 Loop time of 98.0223 on 1 procs for 1000 steps with 4000 atoms Performance: 0.881 ns/day, 27.228 hours/ns, 10.202 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.625 | 97.625 | 97.625 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041248 | 0.041248 | 0.041248 | 0.0 | 0.04 Output | 9.4486e-05 | 9.4486e-05 | 9.4486e-05 | 0.0 | 0.00 Modify | 0.30932 | 0.30932 | 0.30932 | 0.0 | 0.32 Other | | 0.0464 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4553.00 ave 4553 max 4553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216016.0 ave 216016 max 216016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216016 Ave neighs/atom = 54.004000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.894510757691, Press = 1.51144039921678 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13130.18 -13130.18 -13295.602 -13295.602 320.01881 320.01881 68056.717 68056.717 -1126.7805 -1126.7805 17000 -13137.38 -13137.38 -13298.682 -13298.682 312.05059 312.05059 67871.705 67871.705 625.12386 625.12386 Loop time of 95.422 on 1 procs for 1000 steps with 4000 atoms Performance: 0.905 ns/day, 26.506 hours/ns, 10.480 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.041 | 95.041 | 95.041 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03986 | 0.03986 | 0.03986 | 0.0 | 0.04 Output | 9.7673e-05 | 9.7673e-05 | 9.7673e-05 | 0.0 | 0.00 Modify | 0.2987 | 0.2987 | 0.2987 | 0.0 | 0.31 Other | | 0.04239 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534.00 ave 4534 max 4534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215930.0 ave 215930 max 215930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215930 Ave neighs/atom = 53.982500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.938922722283, Press = 3.72644558941086 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13137.38 -13137.38 -13298.682 -13298.682 312.05059 312.05059 67871.705 67871.705 625.12386 625.12386 18000 -13132.601 -13132.601 -13299.662 -13299.662 323.19109 323.19109 67945.545 67945.545 -20.691533 -20.691533 Loop time of 95.5808 on 1 procs for 1000 steps with 4000 atoms Performance: 0.904 ns/day, 26.550 hours/ns, 10.462 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.196 | 95.196 | 95.196 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040457 | 0.040457 | 0.040457 | 0.0 | 0.04 Output | 9.7935e-05 | 9.7935e-05 | 9.7935e-05 | 0.0 | 0.00 Modify | 0.29932 | 0.29932 | 0.29932 | 0.0 | 0.31 Other | | 0.04455 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4609.00 ave 4609 max 4609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216074.0 ave 216074 max 216074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216074 Ave neighs/atom = 54.018500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 314.016031962683, Press = -1.25603723929378 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13132.601 -13132.601 -13299.662 -13299.662 323.19109 323.19109 67945.545 67945.545 -20.691533 -20.691533 19000 -13134.318 -13134.318 -13297.817 -13297.817 316.29909 316.29909 67993.228 67993.228 -631.60795 -631.60795 Loop time of 96.1021 on 1 procs for 1000 steps with 4000 atoms Performance: 0.899 ns/day, 26.695 hours/ns, 10.406 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.71 | 95.71 | 95.71 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041104 | 0.041104 | 0.041104 | 0.0 | 0.04 Output | 9.4458e-05 | 9.4458e-05 | 9.4458e-05 | 0.0 | 0.00 Modify | 0.30378 | 0.30378 | 0.30378 | 0.0 | 0.32 Other | | 0.04715 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4619.00 ave 4619 max 4619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215904.0 ave 215904 max 215904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215904 Ave neighs/atom = 53.976000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.993666931099, Press = 2.821226259735 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.150 | 4.150 | 4.150 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13134.318 -13134.318 -13297.817 -13297.817 316.29909 316.29909 67993.228 67993.228 -631.60795 -631.60795 20000 -13138.3 -13138.3 -13300.574 -13300.574 313.93153 313.93153 67854.934 67854.934 713.67985 713.67985 Loop time of 95.7398 on 1 procs for 1000 steps with 4000 atoms Performance: 0.902 ns/day, 26.594 hours/ns, 10.445 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.352 | 95.352 | 95.352 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041356 | 0.041356 | 0.041356 | 0.0 | 0.04 Output | 9.8401e-05 | 9.8401e-05 | 9.8401e-05 | 0.0 | 0.00 Modify | 0.30078 | 0.30078 | 0.30078 | 0.0 | 0.31 Other | | 0.04563 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713.00 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216034.0 ave 216034 max 216034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216034 Ave neighs/atom = 54.008500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.955483828937, Press = 1.42452064607281 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.151 | 4.151 | 4.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13138.3 -13138.3 -13300.574 -13300.574 313.93153 313.93153 67854.934 67854.934 713.67985 713.67985 21000 -13133.421 -13133.421 -13297.749 -13297.749 317.90231 317.90231 67971.002 67971.002 -354.75372 -354.75372 Loop time of 95.7687 on 1 procs for 1000 steps with 4000 atoms Performance: 0.902 ns/day, 26.602 hours/ns, 10.442 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.38 | 95.38 | 95.38 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040803 | 0.040803 | 0.040803 | 0.0 | 0.04 Output | 9.4588e-05 | 9.4588e-05 | 9.4588e-05 | 0.0 | 0.00 Modify | 0.30216 | 0.30216 | 0.30216 | 0.0 | 0.32 Other | | 0.04602 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4633.00 ave 4633 max 4633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216044.0 ave 216044 max 216044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216044 Ave neighs/atom = 54.011000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.948052987898, Press = -1.40754282714551 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.151 | 4.151 | 4.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13133.421 -13133.421 -13297.749 -13297.749 317.90231 317.90231 67971.002 67971.002 -354.75372 -354.75372 22000 -13137.205 -13137.205 -13298.799 -13298.799 312.61516 312.61516 68023.36 68023.36 -924.7455 -924.7455 Loop time of 95.4486 on 1 procs for 1000 steps with 4000 atoms Performance: 0.905 ns/day, 26.513 hours/ns, 10.477 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.063 | 95.063 | 95.063 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040285 | 0.040285 | 0.040285 | 0.0 | 0.04 Output | 0.00010231 | 0.00010231 | 0.00010231 | 0.0 | 0.00 Modify | 0.29985 | 0.29985 | 0.29985 | 0.0 | 0.31 Other | | 0.04511 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4597.00 ave 4597 max 4597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216020.0 ave 216020 max 216020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216020 Ave neighs/atom = 54.005000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.862358806691, Press = 3.97731183148243 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.151 | 4.151 | 4.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13137.205 -13137.205 -13298.799 -13298.799 312.61516 312.61516 68023.36 68023.36 -924.7455 -924.7455 23000 -13132.381 -13132.381 -13297.15 -13297.15 318.75681 318.75681 67841.814 67841.814 873.4419 873.4419 Loop time of 95.5405 on 1 procs for 1000 steps with 4000 atoms Performance: 0.904 ns/day, 26.539 hours/ns, 10.467 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.156 | 95.156 | 95.156 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040192 | 0.040192 | 0.040192 | 0.0 | 0.04 Output | 9.7836e-05 | 9.7836e-05 | 9.7836e-05 | 0.0 | 0.00 Modify | 0.29934 | 0.29934 | 0.29934 | 0.0 | 0.31 Other | | 0.0449 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4582.00 ave 4582 max 4582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215916.0 ave 215916 max 215916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215916 Ave neighs/atom = 53.979000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.750723518711, Press = 0.771439824687444 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.151 | 4.151 | 4.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13132.381 -13132.381 -13297.15 -13297.15 318.75681 318.75681 67841.814 67841.814 873.4419 873.4419 24000 -13138.255 -13138.255 -13297.925 -13297.925 308.89283 308.89283 67980.992 67980.992 -482.30928 -482.30928 Loop time of 95.6207 on 1 procs for 1000 steps with 4000 atoms Performance: 0.904 ns/day, 26.561 hours/ns, 10.458 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.236 | 95.236 | 95.236 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040526 | 0.040526 | 0.040526 | 0.0 | 0.04 Output | 9.6455e-05 | 9.6455e-05 | 9.6455e-05 | 0.0 | 0.00 Modify | 0.29952 | 0.29952 | 0.29952 | 0.0 | 0.31 Other | | 0.04453 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4584.00 ave 4584 max 4584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216068.0 ave 216068 max 216068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216068 Ave neighs/atom = 54.017000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.740366959273, Press = 0.548922158827982 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.151 | 4.151 | 4.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13138.255 -13138.255 -13297.925 -13297.925 308.89283 308.89283 67980.992 67980.992 -482.30928 -482.30928 25000 -13135.16 -13135.16 -13297.461 -13297.461 313.98381 313.98381 67946.803 67946.803 -218.60445 -218.60445 Loop time of 95.641 on 1 procs for 1000 steps with 4000 atoms Performance: 0.903 ns/day, 26.567 hours/ns, 10.456 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.255 | 95.255 | 95.255 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040462 | 0.040462 | 0.040462 | 0.0 | 0.04 Output | 9.7605e-05 | 9.7605e-05 | 9.7605e-05 | 0.0 | 0.00 Modify | 0.30043 | 0.30043 | 0.30043 | 0.0 | 0.31 Other | | 0.04542 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4639.00 ave 4639 max 4639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216030.0 ave 216030 max 216030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216030 Ave neighs/atom = 54.007500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.688390381648, Press = 2.10532455777626 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.151 | 4.151 | 4.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13135.16 -13135.16 -13297.461 -13297.461 313.98381 313.98381 67946.803 67946.803 -218.60445 -218.60445 26000 -13137.183 -13137.183 -13297.605 -13297.605 310.34756 310.34756 67852.197 67852.197 876.8191 876.8191 Loop time of 95.8273 on 1 procs for 1000 steps with 4000 atoms Performance: 0.902 ns/day, 26.619 hours/ns, 10.435 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.442 | 95.442 | 95.442 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040164 | 0.040164 | 0.040164 | 0.0 | 0.04 Output | 0.00010726 | 0.00010726 | 0.00010726 | 0.0 | 0.00 Modify | 0.30024 | 0.30024 | 0.30024 | 0.0 | 0.31 Other | | 0.0447 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4589.00 ave 4589 max 4589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216050.0 ave 216050 max 216050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216050 Ave neighs/atom = 54.012500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.767459190825, Press = 0.446928987604357 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.151 | 4.151 | 4.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13137.183 -13137.183 -13297.605 -13297.605 310.34756 310.34756 67852.197 67852.197 876.8191 876.8191 27000 -13133.338 -13133.338 -13297.28 -13297.28 317.15607 317.15607 68116.852 68116.852 -1928.9371 -1928.9371 Loop time of 96.0163 on 1 procs for 1000 steps with 4000 atoms Performance: 0.900 ns/day, 26.671 hours/ns, 10.415 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.628 | 95.628 | 95.628 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04069 | 0.04069 | 0.04069 | 0.0 | 0.04 Output | 0.00010087 | 0.00010087 | 0.00010087 | 0.0 | 0.00 Modify | 0.30187 | 0.30187 | 0.30187 | 0.0 | 0.31 Other | | 0.04531 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4641.00 ave 4641 max 4641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216038.0 ave 216038 max 216038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216038 Ave neighs/atom = 54.009500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.757682599571, Press = -0.349843691642717 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.151 | 4.151 | 4.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13133.338 -13133.338 -13297.28 -13297.28 317.15607 317.15607 68116.852 68116.852 -1928.9371 -1928.9371 28000 -13138.44 -13138.44 -13300.915 -13300.915 314.31872 314.31872 67915.608 67915.608 30.058903 30.058903 Loop time of 96.14 on 1 procs for 1000 steps with 4000 atoms Performance: 0.899 ns/day, 26.706 hours/ns, 10.402 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.749 | 95.749 | 95.749 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040523 | 0.040523 | 0.040523 | 0.0 | 0.04 Output | 0.00010374 | 0.00010374 | 0.00010374 | 0.0 | 0.00 Modify | 0.30344 | 0.30344 | 0.30344 | 0.0 | 0.32 Other | | 0.04668 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4558.00 ave 4558 max 4558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215932.0 ave 215932 max 215932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215932 Ave neighs/atom = 53.983000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.686674669997, Press = 2.25392959654843 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.151 | 4.151 | 4.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13138.44 -13138.44 -13300.915 -13300.915 314.31872 314.31872 67915.608 67915.608 30.058903 30.058903 29000 -13136.034 -13136.034 -13299.394 -13299.394 316.0311 316.0311 67894.166 67894.166 426.20837 426.20837 Loop time of 95.676 on 1 procs for 1000 steps with 4000 atoms Performance: 0.903 ns/day, 26.577 hours/ns, 10.452 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.291 | 95.291 | 95.291 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040575 | 0.040575 | 0.040575 | 0.0 | 0.04 Output | 9.7201e-05 | 9.7201e-05 | 9.7201e-05 | 0.0 | 0.00 Modify | 0.29973 | 0.29973 | 0.29973 | 0.0 | 0.31 Other | | 0.04457 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4615.00 ave 4615 max 4615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215998.0 ave 215998 max 215998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215998 Ave neighs/atom = 53.999500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.614837685585, Press = 0.281534573733625 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.151 | 4.151 | 4.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13136.034 -13136.034 -13299.394 -13299.394 316.0311 316.0311 67894.166 67894.166 426.20837 426.20837 30000 -13137.68 -13137.68 -13298.904 -13298.904 311.89935 311.89935 67960.972 67960.972 -400.15659 -400.15659 Loop time of 95.1603 on 1 procs for 1000 steps with 4000 atoms Performance: 0.908 ns/day, 26.433 hours/ns, 10.509 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.783 | 94.783 | 94.783 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040208 | 0.040208 | 0.040208 | 0.0 | 0.04 Output | 9.7945e-05 | 9.7945e-05 | 9.7945e-05 | 0.0 | 0.00 Modify | 0.29591 | 0.29591 | 0.29591 | 0.0 | 0.31 Other | | 0.04159 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4646.00 ave 4646 max 4646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216042.0 ave 216042 max 216042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216042 Ave neighs/atom = 54.010500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.521005779193, Press = 0.960560763448211 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.151 | 4.151 | 4.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13137.68 -13137.68 -13298.904 -13298.904 311.89935 311.89935 67960.972 67960.972 -400.15659 -400.15659 31000 -13133.926 -13133.926 -13299.678 -13299.678 320.65775 320.65775 67990.13 67990.13 -605.36816 -605.36816 Loop time of 95.19 on 1 procs for 1000 steps with 4000 atoms Performance: 0.908 ns/day, 26.442 hours/ns, 10.505 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.811 | 94.811 | 94.811 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039929 | 0.039929 | 0.039929 | 0.0 | 0.04 Output | 9.7615e-05 | 9.7615e-05 | 9.7615e-05 | 0.0 | 0.00 Modify | 0.29698 | 0.29698 | 0.29698 | 0.0 | 0.31 Other | | 0.04238 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4594.00 ave 4594 max 4594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215928.0 ave 215928 max 215928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215928 Ave neighs/atom = 53.982000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.453279302447, Press = 1.35280144618642 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.151 | 4.151 | 4.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13133.926 -13133.926 -13299.678 -13299.678 320.65775 320.65775 67990.13 67990.13 -605.36816 -605.36816 32000 -13141.382 -13141.382 -13301.196 -13301.196 309.17051 309.17051 67817.61 67817.61 1151.3548 1151.3548 Loop time of 94.9854 on 1 procs for 1000 steps with 4000 atoms Performance: 0.910 ns/day, 26.385 hours/ns, 10.528 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.608 | 94.608 | 94.608 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040049 | 0.040049 | 0.040049 | 0.0 | 0.04 Output | 9.9352e-05 | 9.9352e-05 | 9.9352e-05 | 0.0 | 0.00 Modify | 0.29529 | 0.29529 | 0.29529 | 0.0 | 0.31 Other | | 0.04198 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4610.00 ave 4610 max 4610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216080.0 ave 216080 max 216080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216080 Ave neighs/atom = 54.020000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.437580456617, Press = 0.566575105137127 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.152 | 4.152 | 4.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13141.382 -13141.382 -13301.196 -13301.196 309.17051 309.17051 67817.61 67817.61 1151.3548 1151.3548 33000 -13135.416 -13135.416 -13297.296 -13297.296 313.16785 313.16785 67962.275 67962.275 -274.89068 -274.89068 Loop time of 95.3489 on 1 procs for 1000 steps with 4000 atoms Performance: 0.906 ns/day, 26.486 hours/ns, 10.488 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.97 | 94.97 | 94.97 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040256 | 0.040256 | 0.040256 | 0.0 | 0.04 Output | 0.00010905 | 0.00010905 | 0.00010905 | 0.0 | 0.00 Modify | 0.29661 | 0.29661 | 0.29661 | 0.0 | 0.31 Other | | 0.04205 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4666.00 ave 4666 max 4666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216086.0 ave 216086 max 216086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216086 Ave neighs/atom = 54.021500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.348175370152, Press = -0.376500699870652 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.152 | 4.152 | 4.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13135.416 -13135.416 -13297.296 -13297.296 313.16785 313.16785 67962.275 67962.275 -274.89068 -274.89068 34000 -13140.384 -13140.384 -13302.251 -13302.251 313.14152 313.14152 67965.472 67965.472 -555.48261 -555.48261 Loop time of 95.0576 on 1 procs for 1000 steps with 4000 atoms Performance: 0.909 ns/day, 26.405 hours/ns, 10.520 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.68 | 94.68 | 94.68 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040271 | 0.040271 | 0.040271 | 0.0 | 0.04 Output | 0.00010108 | 0.00010108 | 0.00010108 | 0.0 | 0.00 Modify | 0.29573 | 0.29573 | 0.29573 | 0.0 | 0.31 Other | | 0.0416 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4678.00 ave 4678 max 4678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215982.0 ave 215982 max 215982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215982 Ave neighs/atom = 53.995500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.334879875319, Press = 1.19990098852371 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.151 | 4.151 | 4.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13140.384 -13140.384 -13302.251 -13302.251 313.14152 313.14152 67965.472 67965.472 -555.48261 -555.48261 35000 -13136.289 -13136.289 -13297.027 -13297.027 310.95854 310.95854 67840.854 67840.854 1172.6404 1172.6404 Loop time of 95.1092 on 1 procs for 1000 steps with 4000 atoms Performance: 0.908 ns/day, 26.419 hours/ns, 10.514 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.73 | 94.73 | 94.73 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040183 | 0.040183 | 0.040183 | 0.0 | 0.04 Output | 0.0001005 | 0.0001005 | 0.0001005 | 0.0 | 0.00 Modify | 0.29651 | 0.29651 | 0.29651 | 0.0 | 0.31 Other | | 0.04222 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4649.00 ave 4649 max 4649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215986.0 ave 215986 max 215986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215986 Ave neighs/atom = 53.996500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.329798202581, Press = 0.743621936511855 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.151 | 4.151 | 4.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13136.289 -13136.289 -13297.027 -13297.027 310.95854 310.95854 67840.854 67840.854 1172.6404 1172.6404 36000 -13141.079 -13141.079 -13299.168 -13299.168 305.83358 305.83358 68032.008 68032.008 -1205.6496 -1205.6496 Loop time of 95.1843 on 1 procs for 1000 steps with 4000 atoms Performance: 0.908 ns/day, 26.440 hours/ns, 10.506 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.811 | 94.811 | 94.811 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03985 | 0.03985 | 0.03985 | 0.0 | 0.04 Output | 9.5822e-05 | 9.5822e-05 | 9.5822e-05 | 0.0 | 0.00 Modify | 0.29353 | 0.29353 | 0.29353 | 0.0 | 0.31 Other | | 0.04003 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4630.00 ave 4630 max 4630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216102.0 ave 216102 max 216102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216102 Ave neighs/atom = 54.025500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.273867303526, Press = -0.554910842162423 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.151 | 4.151 | 4.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13141.079 -13141.079 -13299.168 -13299.168 305.83358 305.83358 68032.008 68032.008 -1205.6496 -1205.6496 37000 -13136.118 -13136.118 -13297.396 -13297.396 312.00406 312.00406 67951.985 67951.985 -203.93843 -203.93843 Loop time of 95.1726 on 1 procs for 1000 steps with 4000 atoms Performance: 0.908 ns/day, 26.437 hours/ns, 10.507 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.794 | 94.794 | 94.794 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040095 | 0.040095 | 0.040095 | 0.0 | 0.04 Output | 9.3007e-05 | 9.3007e-05 | 9.3007e-05 | 0.0 | 0.00 Modify | 0.29631 | 0.29631 | 0.29631 | 0.0 | 0.31 Other | | 0.04185 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4617.00 ave 4617 max 4617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215966.0 ave 215966 max 215966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215966 Ave neighs/atom = 53.991500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.251358879406, Press = 2.18532012443865 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.151 | 4.151 | 4.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13136.118 -13136.118 -13297.396 -13297.396 312.00406 312.00406 67951.985 67951.985 -203.93843 -203.93843 38000 -13141.987 -13141.987 -13303.359 -13303.359 312.18456 312.18456 67875.409 67875.409 354.81958 354.81958 Loop time of 95.0301 on 1 procs for 1000 steps with 4000 atoms Performance: 0.909 ns/day, 26.397 hours/ns, 10.523 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.663 | 94.663 | 94.663 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039296 | 0.039296 | 0.039296 | 0.0 | 0.04 Output | 9.5915e-05 | 9.5915e-05 | 9.5915e-05 | 0.0 | 0.00 Modify | 0.29017 | 0.29017 | 0.29017 | 0.0 | 0.31 Other | | 0.03716 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4586.00 ave 4586 max 4586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216006.0 ave 216006 max 216006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216006 Ave neighs/atom = 54.001500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.19030713071, Press = 0.424116693268909 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.152 | 4.152 | 4.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13141.987 -13141.987 -13303.359 -13303.359 312.18456 312.18456 67875.409 67875.409 354.81958 354.81958 39000 -13136.779 -13136.779 -13300.462 -13300.462 316.65467 316.65467 67995.75 67995.75 -760.00169 -760.00169 Loop time of 95.0343 on 1 procs for 1000 steps with 4000 atoms Performance: 0.909 ns/day, 26.398 hours/ns, 10.523 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.664 | 94.664 | 94.664 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040463 | 0.040463 | 0.040463 | 0.0 | 0.04 Output | 0.00010511 | 0.00010511 | 0.00010511 | 0.0 | 0.00 Modify | 0.29146 | 0.29146 | 0.29146 | 0.0 | 0.31 Other | | 0.03841 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723.00 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215982.0 ave 215982 max 215982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215982 Ave neighs/atom = 53.995500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.164967977876, Press = 0.441837889548621 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.151 | 4.151 | 4.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13136.779 -13136.779 -13300.462 -13300.462 316.65467 316.65467 67995.75 67995.75 -760.00169 -760.00169 40000 -13136.138 -13136.138 -13300.155 -13300.155 317.30062 317.30062 67904.073 67904.073 159.33591 159.33591 Loop time of 95.1024 on 1 procs for 1000 steps with 4000 atoms Performance: 0.908 ns/day, 26.417 hours/ns, 10.515 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.729 | 94.729 | 94.729 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03981 | 0.03981 | 0.03981 | 0.0 | 0.04 Output | 9.5593e-05 | 9.5593e-05 | 9.5593e-05 | 0.0 | 0.00 Modify | 0.29352 | 0.29352 | 0.29352 | 0.0 | 0.31 Other | | 0.03983 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4612.00 ave 4612 max 4612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216058.0 ave 216058 max 216058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216058 Ave neighs/atom = 54.014500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.13370018546, Press = 1.44529618254856 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.151 | 4.151 | 4.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13136.138 -13136.138 -13300.155 -13300.155 317.30062 317.30062 67904.073 67904.073 159.33591 159.33591 41000 -13135.091 -13135.091 -13295.989 -13295.989 311.2674 311.2674 67869.497 67869.497 717.82593 717.82593 Loop time of 94.9569 on 1 procs for 1000 steps with 4000 atoms Performance: 0.910 ns/day, 26.377 hours/ns, 10.531 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.584 | 94.584 | 94.584 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039886 | 0.039886 | 0.039886 | 0.0 | 0.04 Output | 0.00041645 | 0.00041645 | 0.00041645 | 0.0 | 0.00 Modify | 0.29313 | 0.29313 | 0.29313 | 0.0 | 0.31 Other | | 0.03955 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4634.00 ave 4634 max 4634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216090.0 ave 216090 max 216090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216090 Ave neighs/atom = 54.022500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 67930.7811245379 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0