# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.5200000628829002*${_u_distance} variable latticeconst_converted equal 3.5200000628829002*1 lattice fcc ${latticeconst_converted} lattice fcc 3.5200000628829 Lattice spacing in x,y,z = 3.5200001 3.5200001 3.5200001 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.200001 35.200001 35.200001) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.200001 35.200001 35.200001) create_atoms CPU = 0.001 seconds variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 kim_interactions Ni WARNING: 'kim_' has been renamed to 'kim '. Please update your input. kim interactions Ni #=== BEGIN kim interactions ================================== pair_style kim EAM_Dynamo_FoilesHoyt_2006_Ni__MO_776437554506_000 pair_coeff * * Ni #=== END kim interactions ==================================== mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43614.2103374329 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2103374329/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2103374329/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2103374329/(1*1*${_u_distance}) variable V0_metal equal 43614.2103374329/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43614.2103374329*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43614.2103374329 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 @Article{tadmor:elliott:2011, author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker}, title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels}, journal = {{JOM}}, year = 2011, volume = 63, number = 17, pages = {17}, doi = {10.1007/s11837-011-0102-6} } - OpenKIM potential: https://openkim.org/cite/MO_776437554506_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 = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17658.806 -17658.806 -17800 -17800 273.15 273.15 43614.21 43614.21 3457.8699 3457.8699 1000 -17505.028 -17505.028 -17657.123 -17657.123 294.23917 294.23917 44062.71 44062.71 69.280665 69.280665 Loop time of 5.3478 on 1 procs for 1000 steps with 4000 atoms Performance: 16.156 ns/day, 1.486 hours/ns, 186.993 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1959 | 5.1959 | 5.1959 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022163 | 0.022163 | 0.022163 | 0.0 | 0.41 Output | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.01 Modify | 0.1188 | 0.1188 | 0.1188 | 0.0 | 2.22 Other | | 0.01057 | | | 0.20 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000.0 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17505.028 -17505.028 -17657.123 -17657.123 294.23917 294.23917 44062.71 44062.71 69.280665 69.280665 2000 -17517.228 -17517.228 -17657.563 -17657.563 271.48737 271.48737 44065.524 44065.524 -408.35506 -408.35506 Loop time of 8.46505 on 1 procs for 1000 steps with 4000 atoms Performance: 10.207 ns/day, 2.351 hours/ns, 118.133 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3145 | 8.3145 | 8.3145 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02183 | 0.02183 | 0.02183 | 0.0 | 0.26 Output | 9.9567e-05 | 9.9567e-05 | 9.9567e-05 | 0.0 | 0.00 Modify | 0.11811 | 0.11811 | 0.11811 | 0.0 | 1.40 Other | | 0.01055 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845.00 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535680.0 ave 535680 max 535680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535680 Ave neighs/atom = 133.92000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17517.228 -17517.228 -17657.563 -17657.563 271.48737 271.48737 44065.524 44065.524 -408.35506 -408.35506 3000 -17512.321 -17512.321 -17652.237 -17652.237 270.6754 270.6754 44083.159 44083.159 -504.81489 -504.81489 Loop time of 8.43411 on 1 procs for 1000 steps with 4000 atoms Performance: 10.244 ns/day, 2.343 hours/ns, 118.566 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.285 | 8.285 | 8.285 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021431 | 0.021431 | 0.021431 | 0.0 | 0.25 Output | 5.7949e-05 | 5.7949e-05 | 5.7949e-05 | 0.0 | 0.00 Modify | 0.11719 | 0.11719 | 0.11719 | 0.0 | 1.39 Other | | 0.01047 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535708.0 ave 535708 max 535708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535708 Ave neighs/atom = 133.92700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17512.321 -17512.321 -17652.237 -17652.237 270.6754 270.6754 44083.159 44083.159 -504.81489 -504.81489 4000 -17513.004 -17513.004 -17652.588 -17652.588 270.03478 270.03478 44079.148 44079.148 -455.6101 -455.6101 Loop time of 8.39264 on 1 procs for 1000 steps with 4000 atoms Performance: 10.295 ns/day, 2.331 hours/ns, 119.152 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2432 | 8.2432 | 8.2432 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021424 | 0.021424 | 0.021424 | 0.0 | 0.26 Output | 5.0565e-05 | 5.0565e-05 | 5.0565e-05 | 0.0 | 0.00 Modify | 0.11754 | 0.11754 | 0.11754 | 0.0 | 1.40 Other | | 0.01046 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535608.0 ave 535608 max 535608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535608 Ave neighs/atom = 133.90200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17513.004 -17513.004 -17652.588 -17652.588 270.03478 270.03478 44079.148 44079.148 -455.6101 -455.6101 5000 -17515.155 -17515.155 -17657.255 -17657.255 274.90124 274.90124 44080.58 44080.58 -915.6699 -915.6699 Loop time of 8.45949 on 1 procs for 1000 steps with 4000 atoms Performance: 10.213 ns/day, 2.350 hours/ns, 118.210 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3099 | 8.3099 | 8.3099 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021507 | 0.021507 | 0.021507 | 0.0 | 0.25 Output | 3.5226e-05 | 3.5226e-05 | 3.5226e-05 | 0.0 | 0.00 Modify | 0.11756 | 0.11756 | 0.11756 | 0.0 | 1.39 Other | | 0.01047 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535616.0 ave 535616 max 535616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535616 Ave neighs/atom = 133.90400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.305408775557, Press = -218.602252924157 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17515.155 -17515.155 -17657.255 -17657.255 274.90124 274.90124 44080.58 44080.58 -915.6699 -915.6699 6000 -17511.97 -17511.97 -17653.212 -17653.212 273.24157 273.24157 44061.924 44061.924 276.9309 276.9309 Loop time of 8.44158 on 1 procs for 1000 steps with 4000 atoms Performance: 10.235 ns/day, 2.345 hours/ns, 118.461 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2889 | 8.2889 | 8.2889 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021696 | 0.021696 | 0.021696 | 0.0 | 0.26 Output | 2.8724e-05 | 2.8724e-05 | 2.8724e-05 | 0.0 | 0.00 Modify | 0.12052 | 0.12052 | 0.12052 | 0.0 | 1.43 Other | | 0.01046 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535698.0 ave 535698 max 535698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535698 Ave neighs/atom = 133.92450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.790819456447, Press = -52.0817313159948 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17511.97 -17511.97 -17653.212 -17653.212 273.24157 273.24157 44061.924 44061.924 276.9309 276.9309 7000 -17515.171 -17515.171 -17657.549 -17657.549 275.44044 275.44044 44004.365 44004.365 2085.0417 2085.0417 Loop time of 8.4271 on 1 procs for 1000 steps with 4000 atoms Performance: 10.253 ns/day, 2.341 hours/ns, 118.665 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2746 | 8.2746 | 8.2746 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021454 | 0.021454 | 0.021454 | 0.0 | 0.25 Output | 2.9606e-05 | 2.9606e-05 | 2.9606e-05 | 0.0 | 0.00 Modify | 0.12059 | 0.12059 | 0.12059 | 0.0 | 1.43 Other | | 0.01048 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535648.0 ave 535648 max 535648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535648 Ave neighs/atom = 133.91200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.154158202293, Press = -13.6532555183347 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17515.171 -17515.171 -17657.549 -17657.549 275.44044 275.44044 44004.365 44004.365 2085.0417 2085.0417 8000 -17512.619 -17512.619 -17655.47 -17655.47 276.35394 276.35394 44030.21 44030.21 1327.7223 1327.7223 Loop time of 8.43515 on 1 procs for 1000 steps with 4000 atoms Performance: 10.243 ns/day, 2.343 hours/ns, 118.552 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2825 | 8.2825 | 8.2825 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021608 | 0.021608 | 0.021608 | 0.0 | 0.26 Output | 3.2391e-05 | 3.2391e-05 | 3.2391e-05 | 0.0 | 0.00 Modify | 0.12049 | 0.12049 | 0.12049 | 0.0 | 1.43 Other | | 0.01048 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535808.0 ave 535808 max 535808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535808 Ave neighs/atom = 133.95200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.951530797886, Press = 3.41076005324594 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17512.619 -17512.619 -17655.47 -17655.47 276.35394 276.35394 44030.21 44030.21 1327.7223 1327.7223 9000 -17517.585 -17517.585 -17656.179 -17656.179 268.11844 268.11844 44049.406 44049.406 315.85773 315.85773 Loop time of 8.44828 on 1 procs for 1000 steps with 4000 atoms Performance: 10.227 ns/day, 2.347 hours/ns, 118.367 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2958 | 8.2958 | 8.2958 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021527 | 0.021527 | 0.021527 | 0.0 | 0.25 Output | 2.9675e-05 | 2.9675e-05 | 2.9675e-05 | 0.0 | 0.00 Modify | 0.12048 | 0.12048 | 0.12048 | 0.0 | 1.43 Other | | 0.01048 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535692.0 ave 535692 max 535692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535692 Ave neighs/atom = 133.92300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.604683747142, Press = 5.67944765171945 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17517.585 -17517.585 -17656.179 -17656.179 268.11844 268.11844 44049.406 44049.406 315.85773 315.85773 10000 -17511.212 -17511.212 -17655.616 -17655.616 279.36062 279.36062 44078.84 44078.84 -666.55087 -666.55087 Loop time of 8.43759 on 1 procs for 1000 steps with 4000 atoms Performance: 10.240 ns/day, 2.344 hours/ns, 118.517 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2851 | 8.2851 | 8.2851 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021485 | 0.021485 | 0.021485 | 0.0 | 0.25 Output | 2.9185e-05 | 2.9185e-05 | 2.9185e-05 | 0.0 | 0.00 Modify | 0.12048 | 0.12048 | 0.12048 | 0.0 | 1.43 Other | | 0.01046 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535632.0 ave 535632 max 535632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535632 Ave neighs/atom = 133.90800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.66340181705, Press = 2.55419541929705 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17511.212 -17511.212 -17655.616 -17655.616 279.36062 279.36062 44078.84 44078.84 -666.55087 -666.55087 11000 -17515.613 -17515.613 -17658.082 -17658.082 275.61501 275.61501 44058.747 44058.747 -134.57032 -134.57032 Loop time of 8.44995 on 1 procs for 1000 steps with 4000 atoms Performance: 10.225 ns/day, 2.347 hours/ns, 118.344 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2976 | 8.2976 | 8.2976 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021363 | 0.021363 | 0.021363 | 0.0 | 0.25 Output | 2.9004e-05 | 2.9004e-05 | 2.9004e-05 | 0.0 | 0.00 Modify | 0.1205 | 0.1205 | 0.1205 | 0.0 | 1.43 Other | | 0.01046 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535628.0 ave 535628 max 535628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535628 Ave neighs/atom = 133.90700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.873966685392, Press = -1.51808419059262 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17515.613 -17515.613 -17658.082 -17658.082 275.61501 275.61501 44058.747 44058.747 -134.57032 -134.57032 12000 -17512.432 -17512.432 -17653.04 -17653.04 272.01506 272.01506 44049.622 44049.622 638.73448 638.73448 Loop time of 8.43608 on 1 procs for 1000 steps with 4000 atoms Performance: 10.242 ns/day, 2.343 hours/ns, 118.538 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2837 | 8.2837 | 8.2837 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02136 | 0.02136 | 0.02136 | 0.0 | 0.25 Output | 2.9676e-05 | 2.9676e-05 | 2.9676e-05 | 0.0 | 0.00 Modify | 0.12047 | 0.12047 | 0.12047 | 0.0 | 1.43 Other | | 0.01051 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535688.0 ave 535688 max 535688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535688 Ave neighs/atom = 133.92200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.948333376338, Press = -1.47930998864597 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17512.432 -17512.432 -17653.04 -17653.04 272.01506 272.01506 44049.622 44049.622 638.73448 638.73448 13000 -17512.026 -17512.026 -17654.945 -17654.945 276.48721 276.48721 44035.691 44035.691 1118.943 1118.943 Loop time of 8.43208 on 1 procs for 1000 steps with 4000 atoms Performance: 10.247 ns/day, 2.342 hours/ns, 118.595 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2796 | 8.2796 | 8.2796 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021515 | 0.021515 | 0.021515 | 0.0 | 0.26 Output | 3.8502e-05 | 3.8502e-05 | 3.8502e-05 | 0.0 | 0.00 Modify | 0.12049 | 0.12049 | 0.12049 | 0.0 | 1.43 Other | | 0.01047 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535666.0 ave 535666 max 535666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535666 Ave neighs/atom = 133.91650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.959996146118, Press = 0.977696539446373 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17512.026 -17512.026 -17654.945 -17654.945 276.48721 276.48721 44035.691 44035.691 1118.943 1118.943 14000 -17516.175 -17516.175 -17657.826 -17657.826 274.03383 274.03383 44032.422 44032.422 909.0734 909.0734 Loop time of 8.39337 on 1 procs for 1000 steps with 4000 atoms Performance: 10.294 ns/day, 2.331 hours/ns, 119.142 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2408 | 8.2408 | 8.2408 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021676 | 0.021676 | 0.021676 | 0.0 | 0.26 Output | 2.9095e-05 | 2.9095e-05 | 2.9095e-05 | 0.0 | 0.00 Modify | 0.12044 | 0.12044 | 0.12044 | 0.0 | 1.43 Other | | 0.01041 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535682.0 ave 535682 max 535682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535682 Ave neighs/atom = 133.92050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.830522922935, Press = 4.52266146860917 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17516.175 -17516.175 -17657.826 -17657.826 274.03383 274.03383 44032.422 44032.422 909.0734 909.0734 15000 -17510.713 -17510.713 -17653.71 -17653.71 276.63733 276.63733 44098.11 44098.11 -1167.2487 -1167.2487 Loop time of 8.44556 on 1 procs for 1000 steps with 4000 atoms Performance: 10.230 ns/day, 2.346 hours/ns, 118.405 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.293 | 8.293 | 8.293 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021594 | 0.021594 | 0.021594 | 0.0 | 0.26 Output | 5.6035e-05 | 5.6035e-05 | 5.6035e-05 | 0.0 | 0.00 Modify | 0.12051 | 0.12051 | 0.12051 | 0.0 | 1.43 Other | | 0.01042 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535714.0 ave 535714 max 535714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535714 Ave neighs/atom = 133.92850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.99241050569, Press = 3.32045646389878 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17510.713 -17510.713 -17653.71 -17653.71 276.63733 276.63733 44098.11 44098.11 -1167.2487 -1167.2487 16000 -17511.396 -17511.396 -17652.002 -17652.002 272.01167 272.01167 44104.994 44104.994 -1358.1999 -1358.1999 Loop time of 8.43331 on 1 procs for 1000 steps with 4000 atoms Performance: 10.245 ns/day, 2.343 hours/ns, 118.577 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2809 | 8.2809 | 8.2809 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021492 | 0.021492 | 0.021492 | 0.0 | 0.25 Output | 2.9576e-05 | 2.9576e-05 | 2.9576e-05 | 0.0 | 0.00 Modify | 0.1204 | 0.1204 | 0.1204 | 0.0 | 1.43 Other | | 0.01044 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535670.0 ave 535670 max 535670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535670 Ave neighs/atom = 133.91750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.03055423876, Press = -1.79369983385754 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17511.396 -17511.396 -17652.002 -17652.002 272.01167 272.01167 44104.994 44104.994 -1358.1999 -1358.1999 17000 -17517.306 -17517.306 -17657.092 -17657.092 270.4255 270.4255 44070.545 44070.545 -554.29133 -554.29133 Loop time of 8.35876 on 1 procs for 1000 steps with 4000 atoms Performance: 10.336 ns/day, 2.322 hours/ns, 119.635 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2062 | 8.2062 | 8.2062 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02173 | 0.02173 | 0.02173 | 0.0 | 0.26 Output | 2.8975e-05 | 2.8975e-05 | 2.8975e-05 | 0.0 | 0.00 Modify | 0.12041 | 0.12041 | 0.12041 | 0.0 | 1.44 Other | | 0.01039 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535632.0 ave 535632 max 535632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535632 Ave neighs/atom = 133.90800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.949673033551, Press = -5.67265333412088 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17517.306 -17517.306 -17657.092 -17657.092 270.4255 270.4255 44070.545 44070.545 -554.29133 -554.29133 18000 -17512.619 -17512.619 -17654.188 -17654.188 273.87537 273.87537 44011.612 44011.612 2113.3033 2113.3033 Loop time of 8.42521 on 1 procs for 1000 steps with 4000 atoms Performance: 10.255 ns/day, 2.340 hours/ns, 118.691 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2727 | 8.2727 | 8.2727 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021499 | 0.021499 | 0.021499 | 0.0 | 0.26 Output | 3.5617e-05 | 3.5617e-05 | 3.5617e-05 | 0.0 | 0.00 Modify | 0.12061 | 0.12061 | 0.12061 | 0.0 | 1.43 Other | | 0.01041 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535706.0 ave 535706 max 535706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535706 Ave neighs/atom = 133.92650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.893868746137, Press = -3.45798276714648 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17512.619 -17512.619 -17654.188 -17654.188 273.87537 273.87537 44011.612 44011.612 2113.3033 2113.3033 19000 -17514.434 -17514.434 -17656.884 -17656.884 275.58033 275.58033 44022.448 44022.448 1445.5738 1445.5738 Loop time of 8.40936 on 1 procs for 1000 steps with 4000 atoms Performance: 10.274 ns/day, 2.336 hours/ns, 118.915 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2572 | 8.2572 | 8.2572 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021351 | 0.021351 | 0.021351 | 0.0 | 0.25 Output | 2.9385e-05 | 2.9385e-05 | 2.9385e-05 | 0.0 | 0.00 Modify | 0.1203 | 0.1203 | 0.1203 | 0.0 | 1.43 Other | | 0.01049 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847.00 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535762.0 ave 535762 max 535762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535762 Ave neighs/atom = 133.94050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.80772351808, Press = 1.58278314263087 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17514.434 -17514.434 -17656.884 -17656.884 275.58033 275.58033 44022.448 44022.448 1445.5738 1445.5738 20000 -17516.081 -17516.081 -17656.12 -17656.12 270.914 270.914 44057.525 44057.525 60.548429 60.548429 Loop time of 8.35597 on 1 procs for 1000 steps with 4000 atoms Performance: 10.340 ns/day, 2.321 hours/ns, 119.675 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2037 | 8.2037 | 8.2037 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021368 | 0.021368 | 0.021368 | 0.0 | 0.26 Output | 4.1508e-05 | 4.1508e-05 | 4.1508e-05 | 0.0 | 0.00 Modify | 0.12039 | 0.12039 | 0.12039 | 0.0 | 1.44 Other | | 0.01047 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535742.0 ave 535742 max 535742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535742 Ave neighs/atom = 133.93550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.840631979069, Press = 2.1168647331599 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17516.081 -17516.081 -17656.12 -17656.12 270.914 270.914 44057.525 44057.525 60.548429 60.548429 21000 -17508.004 -17508.004 -17652.092 -17652.092 278.74778 278.74778 44097.68 44097.68 -1017.7941 -1017.7941 Loop time of 8.39434 on 1 procs for 1000 steps with 4000 atoms Performance: 10.293 ns/day, 2.332 hours/ns, 119.128 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2422 | 8.2422 | 8.2422 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021368 | 0.021368 | 0.021368 | 0.0 | 0.25 Output | 2.9375e-05 | 2.9375e-05 | 2.9375e-05 | 0.0 | 0.00 Modify | 0.12032 | 0.12032 | 0.12032 | 0.0 | 1.43 Other | | 0.01047 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535594.0 ave 535594 max 535594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535594 Ave neighs/atom = 133.89850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.906244378658, Press = -0.204886161628232 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17508.004 -17508.004 -17652.092 -17652.092 278.74778 278.74778 44097.68 44097.68 -1017.7941 -1017.7941 22000 -17514.748 -17514.748 -17655.197 -17655.197 271.70854 271.70854 44080.651 44080.651 -732.19339 -732.19339 Loop time of 8.39796 on 1 procs for 1000 steps with 4000 atoms Performance: 10.288 ns/day, 2.333 hours/ns, 119.077 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2456 | 8.2456 | 8.2456 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021422 | 0.021422 | 0.021422 | 0.0 | 0.26 Output | 2.9966e-05 | 2.9966e-05 | 2.9966e-05 | 0.0 | 0.00 Modify | 0.12037 | 0.12037 | 0.12037 | 0.0 | 1.43 Other | | 0.01049 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845.00 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535592.0 ave 535592 max 535592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535592 Ave neighs/atom = 133.89800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.994443850095, Press = -2.93600723230844 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17514.748 -17514.748 -17655.197 -17655.197 271.70854 271.70854 44080.651 44080.651 -732.19339 -732.19339 23000 -17507.704 -17507.704 -17650.524 -17650.524 276.29373 276.29373 44022.385 44022.385 2028.777 2028.777 Loop time of 8.41598 on 1 procs for 1000 steps with 4000 atoms Performance: 10.266 ns/day, 2.338 hours/ns, 118.822 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2638 | 8.2638 | 8.2638 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021355 | 0.021355 | 0.021355 | 0.0 | 0.25 Output | 2.8704e-05 | 2.8704e-05 | 2.8704e-05 | 0.0 | 0.00 Modify | 0.12034 | 0.12034 | 0.12034 | 0.0 | 1.43 Other | | 0.01046 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535636.0 ave 535636 max 535636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535636 Ave neighs/atom = 133.90900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.083377750361, Press = -4.60914420392713 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17507.704 -17507.704 -17650.524 -17650.524 276.29373 276.29373 44022.385 44022.385 2028.777 2028.777 24000 -17514.393 -17514.393 -17656.346 -17656.346 274.61769 274.61769 44013.257 44013.257 1890.9781 1890.9781 Loop time of 8.39614 on 1 procs for 1000 steps with 4000 atoms Performance: 10.290 ns/day, 2.332 hours/ns, 119.102 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2438 | 8.2438 | 8.2438 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021486 | 0.021486 | 0.021486 | 0.0 | 0.26 Output | 2.8764e-05 | 2.8764e-05 | 2.8764e-05 | 0.0 | 0.00 Modify | 0.12041 | 0.12041 | 0.12041 | 0.0 | 1.43 Other | | 0.01046 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535578.0 ave 535578 max 535578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535578 Ave neighs/atom = 133.89450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.13202267265, Press = 0.729318750775915 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17514.393 -17514.393 -17656.346 -17656.346 274.61769 274.61769 44013.257 44013.257 1890.9781 1890.9781 25000 -17516.731 -17516.731 -17655.693 -17655.693 268.83194 268.83194 44041.184 44041.184 724.16145 724.16145 Loop time of 8.39666 on 1 procs for 1000 steps with 4000 atoms Performance: 10.290 ns/day, 2.332 hours/ns, 119.095 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2445 | 8.2445 | 8.2445 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021405 | 0.021405 | 0.021405 | 0.0 | 0.25 Output | 2.9446e-05 | 2.9446e-05 | 2.9446e-05 | 0.0 | 0.00 Modify | 0.12029 | 0.12029 | 0.12029 | 0.0 | 1.43 Other | | 0.01047 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535702.0 ave 535702 max 535702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535702 Ave neighs/atom = 133.92550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.17784608697, Press = 1.53860388484232 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17516.731 -17516.731 -17655.693 -17655.693 268.83194 268.83194 44041.184 44041.184 724.16145 724.16145 26000 -17512.907 -17512.907 -17654.836 -17654.836 274.57058 274.57058 44089.347 44089.347 -994.07384 -994.07384 Loop time of 8.43284 on 1 procs for 1000 steps with 4000 atoms Performance: 10.246 ns/day, 2.342 hours/ns, 118.584 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2807 | 8.2807 | 8.2807 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021368 | 0.021368 | 0.021368 | 0.0 | 0.25 Output | 2.8925e-05 | 2.8925e-05 | 2.8925e-05 | 0.0 | 0.00 Modify | 0.12031 | 0.12031 | 0.12031 | 0.0 | 1.43 Other | | 0.01045 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845.00 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535700.0 ave 535700 max 535700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535700 Ave neighs/atom = 133.92500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.156786087636, Press = 0.94423968036039 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17512.907 -17512.907 -17654.836 -17654.836 274.57058 274.57058 44089.347 44089.347 -994.07384 -994.07384 27000 -17517.687 -17517.687 -17656.636 -17656.636 268.80717 268.80717 44117.414 44117.414 -2382.83 -2382.83 Loop time of 8.44134 on 1 procs for 1000 steps with 4000 atoms Performance: 10.235 ns/day, 2.345 hours/ns, 118.465 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2889 | 8.2889 | 8.2889 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02146 | 0.02146 | 0.02146 | 0.0 | 0.25 Output | 3.6078e-05 | 3.6078e-05 | 3.6078e-05 | 0.0 | 0.00 Modify | 0.12048 | 0.12048 | 0.12048 | 0.0 | 1.43 Other | | 0.0105 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535574.0 ave 535574 max 535574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535574 Ave neighs/atom = 133.89350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.071702730885, Press = -0.590525917895643 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17517.687 -17517.687 -17656.636 -17656.636 268.80717 268.80717 44117.414 44117.414 -2382.83 -2382.83 28000 -17512.572 -17512.572 -17653.984 -17653.984 273.57127 273.57127 44075.783 44075.783 -414.07051 -414.07051 Loop time of 8.42675 on 1 procs for 1000 steps with 4000 atoms Performance: 10.253 ns/day, 2.341 hours/ns, 118.670 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2742 | 8.2742 | 8.2742 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021574 | 0.021574 | 0.021574 | 0.0 | 0.26 Output | 2.9145e-05 | 2.9145e-05 | 2.9145e-05 | 0.0 | 0.00 Modify | 0.12054 | 0.12054 | 0.12054 | 0.0 | 1.43 Other | | 0.01038 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535578.0 ave 535578 max 535578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535578 Ave neighs/atom = 133.89450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.048660852293, Press = -3.2168741581805 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17512.572 -17512.572 -17653.984 -17653.984 273.57127 273.57127 44075.783 44075.783 -414.07051 -414.07051 29000 -17517.071 -17517.071 -17654.524 -17654.524 265.91265 265.91265 44035.286 44035.286 1023.6541 1023.6541 Loop time of 8.41238 on 1 procs for 1000 steps with 4000 atoms Performance: 10.271 ns/day, 2.337 hours/ns, 118.872 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2599 | 8.2599 | 8.2599 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02151 | 0.02151 | 0.02151 | 0.0 | 0.26 Output | 3.1128e-05 | 3.1128e-05 | 3.1128e-05 | 0.0 | 0.00 Modify | 0.12054 | 0.12054 | 0.12054 | 0.0 | 1.43 Other | | 0.01038 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845.00 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535628.0 ave 535628 max 535628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535628 Ave neighs/atom = 133.90700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.020745473702, Press = -0.274307826995476 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17517.071 -17517.071 -17654.524 -17654.524 265.91265 265.91265 44035.286 44035.286 1023.6541 1023.6541 30000 -17512.12 -17512.12 -17654.625 -17654.625 275.6849 275.6849 44044.752 44044.752 780.41887 780.41887 Loop time of 8.41476 on 1 procs for 1000 steps with 4000 atoms Performance: 10.268 ns/day, 2.337 hours/ns, 118.839 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2626 | 8.2626 | 8.2626 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021427 | 0.021427 | 0.021427 | 0.0 | 0.25 Output | 2.9184e-05 | 2.9184e-05 | 2.9184e-05 | 0.0 | 0.00 Modify | 0.12032 | 0.12032 | 0.12032 | 0.0 | 1.43 Other | | 0.0104 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535704.0 ave 535704 max 535704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535704 Ave neighs/atom = 133.92600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 44062.2565576379 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0