# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.532111041247845*${_u_distance} variable latticeconst_converted equal 3.532111041247845*1 lattice bcc ${latticeconst_converted} lattice bcc 3.53211104124785 Lattice spacing in x,y,z = 3.5321110 3.5321110 3.5321110 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.321110 35.321110 35.321110) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 6.941*${_u_mass} variable mass_converted equal 6.941*1 kim_interactions Li #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KimJungLee_2012_LiMg__MO_427397414195_000 pair_coeff * * Li #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 6.941 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 44065.9406253475 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 44065.9406253475/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 44065.9406253475/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 44065.9406253475/(1*1*${_u_distance}) variable V0_metal equal 44065.9406253475/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 44065.9406253475*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 44065.9406253475 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -3210.6958 -3210.6958 -3296.7787 -3296.7787 333.15 333.15 44065.941 44065.941 2086.5727 2086.5727 1000 -3110.0219 -3110.0219 -3198.0303 -3198.0303 340.60176 340.60176 45378.013 45378.013 -775.16093 -775.16093 Loop time of 44.3496 on 1 procs for 1000 steps with 2000 atoms Performance: 1.948 ns/day, 12.319 hours/ns, 22.548 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.117 | 44.117 | 44.117 | 0.0 | 99.48 Neigh | 0.11771 | 0.11771 | 0.11771 | 0.0 | 0.27 Comm | 0.022188 | 0.022188 | 0.022188 | 0.0 | 0.05 Output | 4.06e-05 | 4.06e-05 | 4.06e-05 | 0.0 | 0.00 Modify | 0.083174 | 0.083174 | 0.083174 | 0.0 | 0.19 Other | | 0.009589 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3264.00 ave 3264 max 3264 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: 120602.0 ave 120602 max 120602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120602 Ave neighs/atom = 60.301000 Neighbor list builds = 20 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -3110.0219 -3110.0219 -3198.0303 -3198.0303 340.60176 340.60176 45378.013 45378.013 -775.16093 -775.16093 2000 -3119.8551 -3119.8551 -3202.5303 -3202.5303 319.96166 319.96166 45003.616 45003.616 -150.64516 -150.64516 Loop time of 45.0397 on 1 procs for 1000 steps with 2000 atoms Performance: 1.918 ns/day, 12.511 hours/ns, 22.203 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.767 | 44.767 | 44.767 | 0.0 | 99.40 Neigh | 0.1353 | 0.1353 | 0.1353 | 0.0 | 0.30 Comm | 0.023164 | 0.023164 | 0.023164 | 0.0 | 0.05 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.10425 | 0.10425 | 0.10425 | 0.0 | 0.23 Other | | 0.009619 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3278.00 ave 3278 max 3278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121134.0 ave 121134 max 121134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121134 Ave neighs/atom = 60.567000 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -3119.8551 -3119.8551 -3202.5303 -3202.5303 319.96166 319.96166 45003.616 45003.616 -150.64516 -150.64516 3000 -3111.3079 -3111.3079 -3199.0511 -3199.0511 339.57543 339.57543 45065.993 45065.993 -33.741206 -33.741206 Loop time of 48.0553 on 1 procs for 1000 steps with 2000 atoms Performance: 1.798 ns/day, 13.349 hours/ns, 20.809 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.719 | 47.719 | 47.719 | 0.0 | 99.30 Neigh | 0.1588 | 0.1588 | 0.1588 | 0.0 | 0.33 Comm | 0.023352 | 0.023352 | 0.023352 | 0.0 | 0.05 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.14457 | 0.14457 | 0.14457 | 0.0 | 0.30 Other | | 0.009448 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3317.00 ave 3317 max 3317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121034.0 ave 121034 max 121034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121034 Ave neighs/atom = 60.517000 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -3111.3079 -3111.3079 -3199.0511 -3199.0511 339.57543 339.57543 45065.993 45065.993 -33.741206 -33.741206 4000 -3115.8714 -3115.8714 -3203.0022 -3203.0022 337.20498 337.20498 44801.471 44801.471 455.27935 455.27935 Loop time of 44.6845 on 1 procs for 1000 steps with 2000 atoms Performance: 1.934 ns/day, 12.412 hours/ns, 22.379 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.369 | 44.369 | 44.369 | 0.0 | 99.29 Neigh | 0.13919 | 0.13919 | 0.13919 | 0.0 | 0.31 Comm | 0.023027 | 0.023027 | 0.023027 | 0.0 | 0.05 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.14416 | 0.14416 | 0.14416 | 0.0 | 0.32 Other | | 0.009547 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3297.00 ave 3297 max 3297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121222.0 ave 121222 max 121222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121222 Ave neighs/atom = 60.611000 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -3115.8714 -3115.8714 -3203.0022 -3203.0022 337.20498 337.20498 44801.471 44801.471 455.27935 455.27935 5000 -3112.3727 -3112.3727 -3200.2851 -3200.2851 340.23008 340.23008 44834.776 44834.776 556.25677 556.25677 Loop time of 46.486 on 1 procs for 1000 steps with 2000 atoms Performance: 1.859 ns/day, 12.913 hours/ns, 21.512 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.224 | 46.224 | 46.224 | 0.0 | 99.44 Neigh | 0.12197 | 0.12197 | 0.12197 | 0.0 | 0.26 Comm | 0.023102 | 0.023102 | 0.023102 | 0.0 | 0.05 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.1061 | 0.1061 | 0.1061 | 0.0 | 0.23 Other | | 0.01035 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3304.00 ave 3304 max 3304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121278.0 ave 121278 max 121278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121278 Ave neighs/atom = 60.639000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.596462089615, Press = 408.790240547246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -3112.3727 -3112.3727 -3200.2851 -3200.2851 340.23008 340.23008 44834.776 44834.776 556.25677 556.25677 6000 -3115.7552 -3115.7552 -3202.0362 -3202.0362 333.91652 333.91652 44890.502 44890.502 354.95539 354.95539 Loop time of 45.4903 on 1 procs for 1000 steps with 2000 atoms Performance: 1.899 ns/day, 12.636 hours/ns, 21.983 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.179 | 45.179 | 45.179 | 0.0 | 99.32 Neigh | 0.15912 | 0.15912 | 0.15912 | 0.0 | 0.35 Comm | 0.023127 | 0.023127 | 0.023127 | 0.0 | 0.05 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.11957 | 0.11957 | 0.11957 | 0.0 | 0.26 Other | | 0.009405 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3287.00 ave 3287 max 3287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121244.0 ave 121244 max 121244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121244 Ave neighs/atom = 60.622000 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.681905633213, Press = 39.2948539016382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -3115.7552 -3115.7552 -3202.0362 -3202.0362 333.91652 333.91652 44890.502 44890.502 354.95539 354.95539 7000 -3111.5715 -3111.5715 -3197.6676 -3197.6676 333.20111 333.20111 45103.174 45103.174 -76.708678 -76.708678 Loop time of 45.3986 on 1 procs for 1000 steps with 2000 atoms Performance: 1.903 ns/day, 12.611 hours/ns, 22.027 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.056 | 45.056 | 45.056 | 0.0 | 99.24 Neigh | 0.16224 | 0.16224 | 0.16224 | 0.0 | 0.36 Comm | 0.083082 | 0.083082 | 0.083082 | 0.0 | 0.18 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.088308 | 0.088308 | 0.088308 | 0.0 | 0.19 Other | | 0.00935 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3306.00 ave 3306 max 3306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120978.0 ave 120978 max 120978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120978 Ave neighs/atom = 60.489000 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.952662252066, Press = 22.2611780376928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -3111.5715 -3111.5715 -3197.6676 -3197.6676 333.20111 333.20111 45103.174 45103.174 -76.708678 -76.708678 8000 -3115.601 -3115.601 -3201.1729 -3201.1729 331.17221 331.17221 45053.831 45053.831 -151.3537 -151.3537 Loop time of 44.6638 on 1 procs for 1000 steps with 2000 atoms Performance: 1.934 ns/day, 12.407 hours/ns, 22.389 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.318 | 44.318 | 44.318 | 0.0 | 99.23 Neigh | 0.14441 | 0.14441 | 0.14441 | 0.0 | 0.32 Comm | 0.023498 | 0.023498 | 0.023498 | 0.0 | 0.05 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.16849 | 0.16849 | 0.16849 | 0.0 | 0.38 Other | | 0.009471 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3296.00 ave 3296 max 3296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121172.0 ave 121172 max 121172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121172 Ave neighs/atom = 60.586000 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.653324202283, Press = 13.4139428730032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -3115.601 -3115.601 -3201.1729 -3201.1729 331.17221 331.17221 45053.831 45053.831 -151.3537 -151.3537 9000 -3111.0393 -3111.0393 -3198.5319 -3198.5319 338.60552 338.60552 45138.368 45138.368 -184.42098 -184.42098 Loop time of 45.3879 on 1 procs for 1000 steps with 2000 atoms Performance: 1.904 ns/day, 12.608 hours/ns, 22.032 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.145 | 45.145 | 45.145 | 0.0 | 99.47 Neigh | 0.12188 | 0.12188 | 0.12188 | 0.0 | 0.27 Comm | 0.022887 | 0.022887 | 0.022887 | 0.0 | 0.05 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.088253 | 0.088253 | 0.088253 | 0.0 | 0.19 Other | | 0.009361 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3320.00 ave 3320 max 3320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120986.0 ave 120986 max 120986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120986 Ave neighs/atom = 60.493000 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.280066183518, Press = 13.3583751662555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -3111.0393 -3111.0393 -3198.5319 -3198.5319 338.60552 338.60552 45138.368 45138.368 -184.42098 -184.42098 10000 -3115.4849 -3115.4849 -3201.185 -3201.185 331.66822 331.66822 45022.86 45022.86 -87.866522 -87.866522 Loop time of 46.1194 on 1 procs for 1000 steps with 2000 atoms Performance: 1.873 ns/day, 12.811 hours/ns, 21.683 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.791 | 45.791 | 45.791 | 0.0 | 99.29 Neigh | 0.18618 | 0.18618 | 0.18618 | 0.0 | 0.40 Comm | 0.0234 | 0.0234 | 0.0234 | 0.0 | 0.05 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.10973 | 0.10973 | 0.10973 | 0.0 | 0.24 Other | | 0.009386 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3352.00 ave 3352 max 3352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121088.0 ave 121088 max 121088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121088 Ave neighs/atom = 60.544000 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.512327281261, Press = 3.95204262456305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -3115.4849 -3115.4849 -3201.185 -3201.185 331.66822 331.66822 45022.86 45022.86 -87.866522 -87.866522 11000 -3117.3644 -3117.3644 -3204.1996 -3204.1996 336.0615 336.0615 44831.714 44831.714 301.09709 301.09709 Loop time of 45.9454 on 1 procs for 1000 steps with 2000 atoms Performance: 1.880 ns/day, 12.763 hours/ns, 21.765 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.701 | 45.701 | 45.701 | 0.0 | 99.47 Neigh | 0.12378 | 0.12378 | 0.12378 | 0.0 | 0.27 Comm | 0.022979 | 0.022979 | 0.022979 | 0.0 | 0.05 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.087962 | 0.087962 | 0.087962 | 0.0 | 0.19 Other | | 0.009335 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3336.00 ave 3336 max 3336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121082.0 ave 121082 max 121082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121082 Ave neighs/atom = 60.541000 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.160830025868, Press = 2.791881916714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -3117.3644 -3117.3644 -3204.1996 -3204.1996 336.0615 336.0615 44831.714 44831.714 301.09709 301.09709 12000 -3114.42 -3114.42 -3199.8855 -3199.8855 330.76041 330.76041 44908.443 44908.443 239.38025 239.38025 Loop time of 46.9218 on 1 procs for 1000 steps with 2000 atoms Performance: 1.841 ns/day, 13.034 hours/ns, 21.312 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.602 | 46.602 | 46.602 | 0.0 | 99.32 Neigh | 0.1589 | 0.1589 | 0.1589 | 0.0 | 0.34 Comm | 0.023169 | 0.023169 | 0.023169 | 0.0 | 0.05 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.12829 | 0.12829 | 0.12829 | 0.0 | 0.27 Other | | 0.009429 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3292.00 ave 3292 max 3292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121252.0 ave 121252 max 121252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121252 Ave neighs/atom = 60.626000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.761646739559, Press = 6.89396836878174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -3114.42 -3114.42 -3199.8855 -3199.8855 330.76041 330.76041 44908.443 44908.443 239.38025 239.38025 13000 -3116.2618 -3116.2618 -3203.3313 -3203.3313 336.96781 336.96781 44920.264 44920.264 138.44762 138.44762 Loop time of 46.5978 on 1 procs for 1000 steps with 2000 atoms Performance: 1.854 ns/day, 12.944 hours/ns, 21.460 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.283 | 46.283 | 46.283 | 0.0 | 99.33 Neigh | 0.15079 | 0.15079 | 0.15079 | 0.0 | 0.32 Comm | 0.043084 | 0.043084 | 0.043084 | 0.0 | 0.09 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.11108 | 0.11108 | 0.11108 | 0.0 | 0.24 Other | | 0.009421 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3296.00 ave 3296 max 3296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121004.0 ave 121004 max 121004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121004 Ave neighs/atom = 60.502000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.58929126283, Press = 3.88820240370844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -3116.2618 -3116.2618 -3203.3313 -3203.3313 336.96781 336.96781 44920.264 44920.264 138.44762 138.44762 14000 -3115.367 -3115.367 -3201.5288 -3201.5288 333.455 333.455 44829.033 44829.033 452.41021 452.41021 Loop time of 45.2059 on 1 procs for 1000 steps with 2000 atoms Performance: 1.911 ns/day, 12.557 hours/ns, 22.121 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.844 | 44.844 | 44.844 | 0.0 | 99.20 Neigh | 0.17539 | 0.17539 | 0.17539 | 0.0 | 0.39 Comm | 0.043554 | 0.043554 | 0.043554 | 0.0 | 0.10 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.13359 | 0.13359 | 0.13359 | 0.0 | 0.30 Other | | 0.009435 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3346.00 ave 3346 max 3346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121312.0 ave 121312 max 121312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121312 Ave neighs/atom = 60.656000 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.238857848043, Press = 5.37021396766756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -3115.367 -3115.367 -3201.5288 -3201.5288 333.455 333.455 44829.033 44829.033 452.41021 452.41021 15000 -3114.0412 -3114.0412 -3203.9534 -3203.9534 347.96925 347.96925 44963.995 44963.995 67.513322 67.513322 Loop time of 46.9536 on 1 procs for 1000 steps with 2000 atoms Performance: 1.840 ns/day, 13.043 hours/ns, 21.298 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.684 | 46.684 | 46.684 | 0.0 | 99.43 Neigh | 0.14898 | 0.14898 | 0.14898 | 0.0 | 0.32 Comm | 0.023031 | 0.023031 | 0.023031 | 0.0 | 0.05 Output | 2.58e-05 | 2.58e-05 | 2.58e-05 | 0.0 | 0.00 Modify | 0.088265 | 0.088265 | 0.088265 | 0.0 | 0.19 Other | | 0.009498 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3346.00 ave 3346 max 3346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120942.0 ave 120942 max 120942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120942 Ave neighs/atom = 60.471000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.170608598748, Press = 5.03140845981565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -3114.0412 -3114.0412 -3203.9534 -3203.9534 347.96925 347.96925 44963.995 44963.995 67.513322 67.513322 16000 -3117.6825 -3117.6825 -3202.6646 -3202.6646 328.88975 328.88975 45066.512 45066.512 -318.00023 -318.00023 Loop time of 47.114 on 1 procs for 1000 steps with 2000 atoms Performance: 1.834 ns/day, 13.087 hours/ns, 21.225 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.736 | 46.736 | 46.736 | 0.0 | 99.20 Neigh | 0.1842 | 0.1842 | 0.1842 | 0.0 | 0.39 Comm | 0.023627 | 0.023627 | 0.023627 | 0.0 | 0.05 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.16068 | 0.16068 | 0.16068 | 0.0 | 0.34 Other | | 0.00934 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3262.00 ave 3262 max 3262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121012.0 ave 121012 max 121012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121012 Ave neighs/atom = 60.506000 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.94086079466, Press = 6.11419405303917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -3117.6825 -3117.6825 -3202.6646 -3202.6646 328.88975 328.88975 45066.512 45066.512 -318.00023 -318.00023 17000 -3115.7568 -3115.7568 -3201.469 -3201.469 331.71515 331.71515 45189.045 45189.045 -523.71438 -523.71438 Loop time of 47.0091 on 1 procs for 1000 steps with 2000 atoms Performance: 1.838 ns/day, 13.058 hours/ns, 21.272 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.661 | 46.661 | 46.661 | 0.0 | 99.26 Neigh | 0.16291 | 0.16291 | 0.16291 | 0.0 | 0.35 Comm | 0.045989 | 0.045989 | 0.045989 | 0.0 | 0.10 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.12918 | 0.12918 | 0.12918 | 0.0 | 0.27 Other | | 0.009653 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3312.00 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120926.0 ave 120926 max 120926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120926 Ave neighs/atom = 60.463000 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.984585798183, Press = 2.58627785072441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -3115.7568 -3115.7568 -3201.469 -3201.469 331.71515 331.71515 45189.045 45189.045 -523.71438 -523.71438 18000 -3116.1435 -3116.1435 -3199.9388 -3199.9388 324.29656 324.29656 45230.478 45230.478 -585.45765 -585.45765 Loop time of 41.9947 on 1 procs for 1000 steps with 2000 atoms Performance: 2.057 ns/day, 11.665 hours/ns, 23.813 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.726 | 41.726 | 41.726 | 0.0 | 99.36 Neigh | 0.12852 | 0.12852 | 0.12852 | 0.0 | 0.31 Comm | 0.023301 | 0.023301 | 0.023301 | 0.0 | 0.06 Output | 5.29e-05 | 5.29e-05 | 5.29e-05 | 0.0 | 0.00 Modify | 0.10769 | 0.10769 | 0.10769 | 0.0 | 0.26 Other | | 0.009303 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3343.00 ave 3343 max 3343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120820.0 ave 120820 max 120820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120820 Ave neighs/atom = 60.410000 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.947766676044, Press = 2.70173542563564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -3116.1435 -3116.1435 -3199.9388 -3199.9388 324.29656 324.29656 45230.478 45230.478 -585.45765 -585.45765 19000 -3113.2841 -3113.2841 -3199.0396 -3199.0396 331.88265 331.88265 45156.248 45156.248 -295.19615 -295.19615 Loop time of 44.0172 on 1 procs for 1000 steps with 2000 atoms Performance: 1.963 ns/day, 12.227 hours/ns, 22.718 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.671 | 43.671 | 43.671 | 0.0 | 99.21 Neigh | 0.18228 | 0.18228 | 0.18228 | 0.0 | 0.41 Comm | 0.024097 | 0.024097 | 0.024097 | 0.0 | 0.05 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.11032 | 0.11032 | 0.11032 | 0.0 | 0.25 Other | | 0.02957 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266.00 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120948.0 ave 120948 max 120948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120948 Ave neighs/atom = 60.474000 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.920860480978, Press = 0.420556117056363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -3113.2841 -3113.2841 -3199.0396 -3199.0396 331.88265 331.88265 45156.248 45156.248 -295.19615 -295.19615 20000 -3117.6342 -3117.6342 -3200.9021 -3200.9021 322.25549 322.25549 44885.829 44885.829 226.96924 226.96924 Loop time of 41.3908 on 1 procs for 1000 steps with 2000 atoms Performance: 2.087 ns/day, 11.497 hours/ns, 24.160 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.149 | 41.149 | 41.149 | 0.0 | 99.41 Neigh | 0.12065 | 0.12065 | 0.12065 | 0.0 | 0.29 Comm | 0.023318 | 0.023318 | 0.023318 | 0.0 | 0.06 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.088657 | 0.088657 | 0.088657 | 0.0 | 0.21 Other | | 0.009608 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3335.00 ave 3335 max 3335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121178.0 ave 121178 max 121178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121178 Ave neighs/atom = 60.589000 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.928448647981, Press = 1.10291863670584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -3117.6342 -3117.6342 -3200.9021 -3200.9021 322.25549 322.25549 44885.829 44885.829 226.96924 226.96924 21000 -3110.4664 -3110.4664 -3200.6765 -3200.6765 349.12255 349.12255 45056.451 45056.451 -88.73606 -88.73606 Loop time of 42.4383 on 1 procs for 1000 steps with 2000 atoms Performance: 2.036 ns/day, 11.788 hours/ns, 23.564 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.155 | 42.155 | 42.155 | 0.0 | 99.33 Neigh | 0.13262 | 0.13262 | 0.13262 | 0.0 | 0.31 Comm | 0.022873 | 0.022873 | 0.022873 | 0.0 | 0.05 Output | 4.96e-05 | 4.96e-05 | 4.96e-05 | 0.0 | 0.00 Modify | 0.118 | 0.118 | 0.118 | 0.0 | 0.28 Other | | 0.009348 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3301.00 ave 3301 max 3301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120988.0 ave 120988 max 120988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120988 Ave neighs/atom = 60.494000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.035628648924, Press = 0.825121442974917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -3110.4664 -3110.4664 -3200.6765 -3200.6765 349.12255 349.12255 45056.451 45056.451 -88.73606 -88.73606 22000 -3115.4753 -3115.4753 -3201.6185 -3201.6185 333.38278 333.38278 44891.863 44891.863 237.71207 237.71207 Loop time of 40.9774 on 1 procs for 1000 steps with 2000 atoms Performance: 2.108 ns/day, 11.383 hours/ns, 24.404 timesteps/s 88.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.702 | 40.702 | 40.702 | 0.0 | 99.33 Neigh | 0.13478 | 0.13478 | 0.13478 | 0.0 | 0.33 Comm | 0.023167 | 0.023167 | 0.023167 | 0.0 | 0.06 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.10819 | 0.10819 | 0.10819 | 0.0 | 0.26 Other | | 0.009516 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3280.00 ave 3280 max 3280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121188.0 ave 121188 max 121188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121188 Ave neighs/atom = 60.594000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.158486724521, Press = 1.38373291499733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -3115.4753 -3115.4753 -3201.6185 -3201.6185 333.38278 333.38278 44891.863 44891.863 237.71207 237.71207 23000 -3113.93 -3113.93 -3199.3648 -3199.3648 330.64151 330.64151 45066.677 45066.677 -133.81896 -133.81896 Loop time of 41.8563 on 1 procs for 1000 steps with 2000 atoms Performance: 2.064 ns/day, 11.627 hours/ns, 23.891 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.567 | 41.567 | 41.567 | 0.0 | 99.31 Neigh | 0.11684 | 0.11684 | 0.11684 | 0.0 | 0.28 Comm | 0.04312 | 0.04312 | 0.04312 | 0.0 | 0.10 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.11959 | 0.11959 | 0.11959 | 0.0 | 0.29 Other | | 0.009364 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3312.00 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121000.0 ave 121000 max 121000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121000 Ave neighs/atom = 60.500000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.228178684534, Press = 1.11474392910657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -3113.93 -3113.93 -3199.3648 -3199.3648 330.64151 330.64151 45066.677 45066.677 -133.81896 -133.81896 24000 -3113.6325 -3113.6325 -3200.8134 -3200.8134 337.39925 337.39925 45177.162 45177.162 -420.39685 -420.39685 Loop time of 41.2826 on 1 procs for 1000 steps with 2000 atoms Performance: 2.093 ns/day, 11.467 hours/ns, 24.223 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.957 | 40.957 | 40.957 | 0.0 | 99.21 Neigh | 0.18357 | 0.18357 | 0.18357 | 0.0 | 0.44 Comm | 0.043148 | 0.043148 | 0.043148 | 0.0 | 0.10 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.088971 | 0.088971 | 0.088971 | 0.0 | 0.22 Other | | 0.009464 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3300.00 ave 3300 max 3300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120974.0 ave 120974 max 120974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120974 Ave neighs/atom = 60.487000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.092784196572, Press = 2.24003475173467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -3113.6325 -3113.6325 -3200.8134 -3200.8134 337.39925 337.39925 45177.162 45177.162 -420.39685 -420.39685 25000 -3119.5946 -3119.5946 -3204.027 -3204.027 326.76198 326.76198 45036.237 45036.237 -258.41658 -258.41658 Loop time of 40.921 on 1 procs for 1000 steps with 2000 atoms Performance: 2.111 ns/day, 11.367 hours/ns, 24.437 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.682 | 40.682 | 40.682 | 0.0 | 99.42 Neigh | 0.1179 | 0.1179 | 0.1179 | 0.0 | 0.29 Comm | 0.023256 | 0.023256 | 0.023256 | 0.0 | 0.06 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.088511 | 0.088511 | 0.088511 | 0.0 | 0.22 Other | | 0.009355 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3292.00 ave 3292 max 3292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121100.0 ave 121100 max 121100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121100 Ave neighs/atom = 60.550000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.040038840269, Press = 1.06414294182492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -3119.5946 -3119.5946 -3204.027 -3204.027 326.76198 326.76198 45036.237 45036.237 -258.41658 -258.41658 26000 -3112.6538 -3112.6538 -3199.3566 -3199.3566 335.54892 335.54892 45212.211 45212.211 -426.3889 -426.3889 Loop time of 37.9149 on 1 procs for 1000 steps with 2000 atoms Performance: 2.279 ns/day, 10.532 hours/ns, 26.375 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.67 | 37.67 | 37.67 | 0.0 | 99.36 Neigh | 0.12263 | 0.12263 | 0.12263 | 0.0 | 0.32 Comm | 0.023333 | 0.023333 | 0.023333 | 0.0 | 0.06 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.089043 | 0.089043 | 0.089043 | 0.0 | 0.23 Other | | 0.009467 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3273.00 ave 3273 max 3273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120838.0 ave 120838 max 120838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120838 Ave neighs/atom = 60.419000 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.967799387438, Press = 0.306625644039839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -3112.6538 -3112.6538 -3199.3566 -3199.3566 335.54892 335.54892 45212.211 45212.211 -426.3889 -426.3889 27000 -3115.0695 -3115.0695 -3200.0019 -3200.0019 328.69735 328.69735 45045.942 45045.942 -123.39579 -123.39579 Loop time of 39.1748 on 1 procs for 1000 steps with 2000 atoms Performance: 2.205 ns/day, 10.882 hours/ns, 25.527 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.873 | 38.873 | 38.873 | 0.0 | 99.23 Neigh | 0.15922 | 0.15922 | 0.15922 | 0.0 | 0.41 Comm | 0.023053 | 0.023053 | 0.023053 | 0.0 | 0.06 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.11034 | 0.11034 | 0.11034 | 0.0 | 0.28 Other | | 0.009394 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3262.00 ave 3262 max 3262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120880.0 ave 120880 max 120880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120880 Ave neighs/atom = 60.440000 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.894606941739, Press = -0.360129906597024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -3115.0695 -3115.0695 -3200.0019 -3200.0019 328.69735 328.69735 45045.942 45045.942 -123.39579 -123.39579 28000 -3116.5822 -3116.5822 -3203.1454 -3203.1454 335.00873 335.00873 44688.091 44688.091 732.82379 732.82379 Loop time of 39.4768 on 1 procs for 1000 steps with 2000 atoms Performance: 2.189 ns/day, 10.966 hours/ns, 25.331 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.179 | 39.179 | 39.179 | 0.0 | 99.25 Neigh | 0.15599 | 0.15599 | 0.15599 | 0.0 | 0.40 Comm | 0.023445 | 0.023445 | 0.023445 | 0.0 | 0.06 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.10887 | 0.10887 | 0.10887 | 0.0 | 0.28 Other | | 0.009556 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340.00 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121298.0 ave 121298 max 121298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121298 Ave neighs/atom = 60.649000 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.862277330884, Press = -0.836083601915219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -3116.5822 -3116.5822 -3203.1454 -3203.1454 335.00873 335.00873 44688.091 44688.091 732.82379 732.82379 29000 -3111.1911 -3111.1911 -3199.9449 -3199.9449 343.4862 343.4862 44772.477 44772.477 592.23415 592.23415 Loop time of 39.1711 on 1 procs for 1000 steps with 2000 atoms Performance: 2.206 ns/day, 10.881 hours/ns, 25.529 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.909 | 38.909 | 38.909 | 0.0 | 99.33 Neigh | 0.14002 | 0.14002 | 0.14002 | 0.0 | 0.36 Comm | 0.023368 | 0.023368 | 0.023368 | 0.0 | 0.06 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.0887 | 0.0887 | 0.0887 | 0.0 | 0.23 Other | | 0.009893 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3282.00 ave 3282 max 3282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121292.0 ave 121292 max 121292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121292 Ave neighs/atom = 60.646000 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.939991856745, Press = 1.4332884707854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -3111.1911 -3111.1911 -3199.9449 -3199.9449 343.4862 343.4862 44772.477 44772.477 592.23415 592.23415 30000 -3113.2584 -3113.2584 -3200.5417 -3200.5417 337.79545 337.79545 44894.813 44894.813 290.75437 290.75437 Loop time of 38.7259 on 1 procs for 1000 steps with 2000 atoms Performance: 2.231 ns/day, 10.757 hours/ns, 25.822 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.471 | 38.471 | 38.471 | 0.0 | 99.34 Neigh | 0.13423 | 0.13423 | 0.13423 | 0.0 | 0.35 Comm | 0.022977 | 0.022977 | 0.022977 | 0.0 | 0.06 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.087832 | 0.087832 | 0.087832 | 0.0 | 0.23 Other | | 0.009445 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3303.00 ave 3303 max 3303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121092.0 ave 121092 max 121092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121092 Ave neighs/atom = 60.546000 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.908363768609, Press = 1.7688607369139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -3113.2584 -3113.2584 -3200.5417 -3200.5417 337.79545 337.79545 44894.813 44894.813 290.75437 290.75437 31000 -3114.0193 -3114.0193 -3199.1828 -3199.1828 329.59143 329.59143 45062.443 45062.443 -123.01751 -123.01751 Loop time of 39.3472 on 1 procs for 1000 steps with 2000 atoms Performance: 2.196 ns/day, 10.930 hours/ns, 25.415 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.113 | 39.113 | 39.113 | 0.0 | 99.40 Neigh | 0.11325 | 0.11325 | 0.11325 | 0.0 | 0.29 Comm | 0.023171 | 0.023171 | 0.023171 | 0.0 | 0.06 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.088372 | 0.088372 | 0.088372 | 0.0 | 0.22 Other | | 0.009395 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3298.00 ave 3298 max 3298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121244.0 ave 121244 max 121244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121244 Ave neighs/atom = 60.622000 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.924916736563, Press = 2.04371074351056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -3114.0193 -3114.0193 -3199.1828 -3199.1828 329.59143 329.59143 45062.443 45062.443 -123.01751 -123.01751 32000 -3116.31 -3116.31 -3202.8737 -3202.8737 335.01044 335.01044 45150.991 45150.991 -513.9043 -513.9043 Loop time of 38.0892 on 1 procs for 1000 steps with 2000 atoms Performance: 2.268 ns/day, 10.580 hours/ns, 26.254 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.807 | 37.807 | 37.807 | 0.0 | 99.26 Neigh | 0.14037 | 0.14037 | 0.14037 | 0.0 | 0.37 Comm | 0.023317 | 0.023317 | 0.023317 | 0.0 | 0.06 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.10905 | 0.10905 | 0.10905 | 0.0 | 0.29 Other | | 0.00943 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331.00 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121048.0 ave 121048 max 121048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121048 Ave neighs/atom = 60.524000 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.980029531883, Press = 2.26534869155435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -3116.31 -3116.31 -3202.8737 -3202.8737 335.01044 335.01044 45150.991 45150.991 -513.9043 -513.9043 33000 -3110.3414 -3110.3414 -3196.4095 -3196.4095 333.09236 333.09236 45176.564 45176.564 -206.70384 -206.70384 Loop time of 35.9306 on 1 procs for 1000 steps with 2000 atoms Performance: 2.405 ns/day, 9.981 hours/ns, 27.831 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.684 | 35.684 | 35.684 | 0.0 | 99.31 Neigh | 0.12531 | 0.12531 | 0.12531 | 0.0 | 0.35 Comm | 0.023137 | 0.023137 | 0.023137 | 0.0 | 0.06 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.088883 | 0.088883 | 0.088883 | 0.0 | 0.25 Other | | 0.009388 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3273.00 ave 3273 max 3273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120952.0 ave 120952 max 120952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120952 Ave neighs/atom = 60.476000 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.056948056519, Press = 1.06797000009678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -3110.3414 -3110.3414 -3196.4095 -3196.4095 333.09236 333.09236 45176.564 45176.564 -206.70384 -206.70384 34000 -3115.0743 -3115.0743 -3200.0522 -3200.0522 328.87332 328.87332 44980.709 44980.709 109.1735 109.1735 Loop time of 34.9423 on 1 procs for 1000 steps with 2000 atoms Performance: 2.473 ns/day, 9.706 hours/ns, 28.619 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.707 | 34.707 | 34.707 | 0.0 | 99.33 Neigh | 0.11608 | 0.11608 | 0.11608 | 0.0 | 0.33 Comm | 0.022578 | 0.022578 | 0.022578 | 0.0 | 0.06 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.087617 | 0.087617 | 0.087617 | 0.0 | 0.25 Other | | 0.009242 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3267.00 ave 3267 max 3267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121048.0 ave 121048 max 121048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121048 Ave neighs/atom = 60.524000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.129416882751, Press = 0.642369896160451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -3115.0743 -3115.0743 -3200.0522 -3200.0522 328.87332 328.87332 44980.709 44980.709 109.1735 109.1735 35000 -3114.7956 -3114.7956 -3199.5896 -3199.5896 328.16153 328.16153 44972.725 44972.725 111.25702 111.25702 Loop time of 34.1335 on 1 procs for 1000 steps with 2000 atoms Performance: 2.531 ns/day, 9.482 hours/ns, 29.297 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.902 | 33.902 | 33.902 | 0.0 | 99.32 Neigh | 0.11374 | 0.11374 | 0.11374 | 0.0 | 0.33 Comm | 0.022374 | 0.022374 | 0.022374 | 0.0 | 0.07 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.085847 | 0.085847 | 0.085847 | 0.0 | 0.25 Other | | 0.009227 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348.00 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121300.0 ave 121300 max 121300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121300 Ave neighs/atom = 60.650000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.080163069554, Press = 1.7947074556569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -3114.7956 -3114.7956 -3199.5896 -3199.5896 328.16153 328.16153 44972.725 44972.725 111.25702 111.25702 36000 -3112.7587 -3112.7587 -3199.743 -3199.743 336.63813 336.63813 45142.504 45142.504 -254.46627 -254.46627 Loop time of 34.4564 on 1 procs for 1000 steps with 2000 atoms Performance: 2.508 ns/day, 9.571 hours/ns, 29.022 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.226 | 34.226 | 34.226 | 0.0 | 99.33 Neigh | 0.11188 | 0.11188 | 0.11188 | 0.0 | 0.32 Comm | 0.022498 | 0.022498 | 0.022498 | 0.0 | 0.07 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.086583 | 0.086583 | 0.086583 | 0.0 | 0.25 Other | | 0.009214 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3281.00 ave 3281 max 3281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120886.0 ave 120886 max 120886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120886 Ave neighs/atom = 60.443000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.022269495021, Press = 0.92556391023004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -3112.7587 -3112.7587 -3199.743 -3199.743 336.63813 336.63813 45142.504 45142.504 -254.46627 -254.46627 37000 -3114.3337 -3114.3337 -3200.1637 -3200.1637 332.17119 332.17119 45127.18 45127.18 -214.47434 -214.47434 Loop time of 34.6075 on 1 procs for 1000 steps with 2000 atoms Performance: 2.497 ns/day, 9.613 hours/ns, 28.895 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.376 | 34.376 | 34.376 | 0.0 | 99.33 Neigh | 0.1124 | 0.1124 | 0.1124 | 0.0 | 0.32 Comm | 0.022455 | 0.022455 | 0.022455 | 0.0 | 0.06 Output | 2.66e-05 | 2.66e-05 | 2.66e-05 | 0.0 | 0.00 Modify | 0.086968 | 0.086968 | 0.086968 | 0.0 | 0.25 Other | | 0.00918 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3309.00 ave 3309 max 3309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120724.0 ave 120724 max 120724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120724 Ave neighs/atom = 60.362000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 45002.5783698648 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0