# 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 ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 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 -3221.0314 -3221.0314 -3296.7787 -3296.7787 293.15 293.15 44065.941 44065.941 1836.0463 1836.0463 1000 -3133.1378 -3133.1378 -3211.7086 -3211.7086 304.07709 304.07709 44925.784 44925.784 -453.25147 -453.25147 Loop time of 44.7597 on 1 procs for 1000 steps with 2000 atoms Performance: 1.930 ns/day, 12.433 hours/ns, 22.342 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.492 | 44.492 | 44.492 | 0.0 | 99.40 Neigh | 0.11117 | 0.11117 | 0.11117 | 0.0 | 0.25 Comm | 0.022045 | 0.022045 | 0.022045 | 0.0 | 0.05 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.12426 | 0.12426 | 0.12426 | 0.0 | 0.28 Other | | 0.009928 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3275.00 ave 3275 max 3275 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: 120718.0 ave 120718 max 120718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120718 Ave neighs/atom = 60.359000 Neighbor list builds = 18 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -3133.1378 -3133.1378 -3211.7086 -3211.7086 304.07709 304.07709 44925.784 44925.784 -453.25147 -453.25147 2000 -3141.0779 -3141.0779 -3216.627 -3216.627 292.38275 292.38275 44479.186 44479.186 364.22951 364.22951 Loop time of 48.2574 on 1 procs for 1000 steps with 2000 atoms Performance: 1.790 ns/day, 13.405 hours/ns, 20.722 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.936 | 47.936 | 47.936 | 0.0 | 99.33 Neigh | 0.15675 | 0.15675 | 0.15675 | 0.0 | 0.32 Comm | 0.022961 | 0.022961 | 0.022961 | 0.0 | 0.05 Output | 4.73e-05 | 4.73e-05 | 4.73e-05 | 0.0 | 0.00 Modify | 0.13231 | 0.13231 | 0.13231 | 0.0 | 0.27 Other | | 0.009693 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3271.00 ave 3271 max 3271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121056.0 ave 121056 max 121056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121056 Ave neighs/atom = 60.528000 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -3141.0779 -3141.0779 -3216.627 -3216.627 292.38275 292.38275 44479.186 44479.186 364.22951 364.22951 3000 -3133.8302 -3133.8302 -3211.6718 -3211.6718 301.25508 301.25508 44649.961 44649.961 229.41364 229.41364 Loop time of 45.3772 on 1 procs for 1000 steps with 2000 atoms Performance: 1.904 ns/day, 12.605 hours/ns, 22.038 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.098 | 45.098 | 45.098 | 0.0 | 99.39 Neigh | 0.13139 | 0.13139 | 0.13139 | 0.0 | 0.29 Comm | 0.022831 | 0.022831 | 0.022831 | 0.0 | 0.05 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.11503 | 0.11503 | 0.11503 | 0.0 | 0.25 Other | | 0.009595 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3321.00 ave 3321 max 3321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121098.0 ave 121098 max 121098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121098 Ave neighs/atom = 60.549000 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -3133.8302 -3133.8302 -3211.6718 -3211.6718 301.25508 301.25508 44649.961 44649.961 229.41364 229.41364 4000 -3139.5052 -3139.5052 -3214.1393 -3214.1393 288.84162 288.84162 44713.701 44713.701 -130.34897 -130.34897 Loop time of 46.4914 on 1 procs for 1000 steps with 2000 atoms Performance: 1.858 ns/day, 12.914 hours/ns, 21.509 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.221 | 46.221 | 46.221 | 0.0 | 99.42 Neigh | 0.13191 | 0.13191 | 0.13191 | 0.0 | 0.28 Comm | 0.023031 | 0.023031 | 0.023031 | 0.0 | 0.05 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.10554 | 0.10554 | 0.10554 | 0.0 | 0.23 Other | | 0.009813 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3312.00 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120980.0 ave 120980 max 120980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120980 Ave neighs/atom = 60.490000 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -3139.5052 -3139.5052 -3214.1393 -3214.1393 288.84162 288.84162 44713.701 44713.701 -130.34897 -130.34897 5000 -3135.3979 -3135.3979 -3213.5799 -3213.5799 302.57233 302.57233 44798.032 44798.032 -252.10061 -252.10061 Loop time of 46.6013 on 1 procs for 1000 steps with 2000 atoms Performance: 1.854 ns/day, 12.945 hours/ns, 21.459 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.302 | 46.302 | 46.302 | 0.0 | 99.36 Neigh | 0.16238 | 0.16238 | 0.16238 | 0.0 | 0.35 Comm | 0.022948 | 0.022948 | 0.022948 | 0.0 | 0.05 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.10444 | 0.10444 | 0.10444 | 0.0 | 0.22 Other | | 0.00995 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3281.00 ave 3281 max 3281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120752.0 ave 120752 max 120752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120752 Ave neighs/atom = 60.376000 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 297.33580779077, Press = -262.677804479286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -3135.3979 -3135.3979 -3213.5799 -3213.5799 302.57233 302.57233 44798.032 44798.032 -252.10061 -252.10061 6000 -3139.3909 -3139.3909 -3212.3522 -3212.3522 282.36773 282.36773 44551.729 44551.729 377.08212 377.08212 Loop time of 45.8046 on 1 procs for 1000 steps with 2000 atoms Performance: 1.886 ns/day, 12.723 hours/ns, 21.832 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.533 | 45.533 | 45.533 | 0.0 | 99.41 Neigh | 0.13009 | 0.13009 | 0.13009 | 0.0 | 0.28 Comm | 0.022909 | 0.022909 | 0.022909 | 0.0 | 0.05 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.10885 | 0.10885 | 0.10885 | 0.0 | 0.24 Other | | 0.009805 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327.00 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121068.0 ave 121068 max 121068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121068 Ave neighs/atom = 60.534000 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.915718572685, Press = -29.5263507651432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -3139.3909 -3139.3909 -3212.3522 -3212.3522 282.36773 282.36773 44551.729 44551.729 377.08212 377.08212 7000 -3134.5638 -3134.5638 -3210.4337 -3210.4337 293.62437 293.62437 44703.309 44703.309 125.9879 125.9879 Loop time of 46.1136 on 1 procs for 1000 steps with 2000 atoms Performance: 1.874 ns/day, 12.809 hours/ns, 21.686 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.844 | 45.844 | 45.844 | 0.0 | 99.42 Neigh | 0.12859 | 0.12859 | 0.12859 | 0.0 | 0.28 Comm | 0.022819 | 0.022819 | 0.022819 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.10828 | 0.10828 | 0.10828 | 0.0 | 0.23 Other | | 0.009666 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272.00 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120934.0 ave 120934 max 120934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120934 Ave neighs/atom = 60.467000 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.18864458741, Press = -1.94785920672267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -3134.5638 -3134.5638 -3210.4337 -3210.4337 293.62437 293.62437 44703.309 44703.309 125.9879 125.9879 8000 -3139.4995 -3139.4995 -3213.7843 -3213.7843 287.49007 287.49007 44658.917 44658.917 -41.482537 -41.482537 Loop time of 45.465 on 1 procs for 1000 steps with 2000 atoms Performance: 1.900 ns/day, 12.629 hours/ns, 21.995 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.136 | 45.136 | 45.136 | 0.0 | 99.28 Neigh | 0.16804 | 0.16804 | 0.16804 | 0.0 | 0.37 Comm | 0.022779 | 0.022779 | 0.022779 | 0.0 | 0.05 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.12822 | 0.12822 | 0.12822 | 0.0 | 0.28 Other | | 0.009636 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3319.00 ave 3319 max 3319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121018.0 ave 121018 max 121018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121018 Ave neighs/atom = 60.509000 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.889362575899, Press = -3.30663701159881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -3139.4995 -3139.4995 -3213.7843 -3213.7843 287.49007 287.49007 44658.917 44658.917 -41.482537 -41.482537 9000 -3137.3365 -3137.3365 -3212.8553 -3212.8553 292.26561 292.26561 44739.717 44739.717 -119.43889 -119.43889 Loop time of 48.3129 on 1 procs for 1000 steps with 2000 atoms Performance: 1.788 ns/day, 13.420 hours/ns, 20.698 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.984 | 47.984 | 47.984 | 0.0 | 99.32 Neigh | 0.19296 | 0.19296 | 0.19296 | 0.0 | 0.40 Comm | 0.03827 | 0.03827 | 0.03827 | 0.0 | 0.08 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.088274 | 0.088274 | 0.088274 | 0.0 | 0.18 Other | | 0.009838 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284.00 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121116.0 ave 121116 max 121116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121116 Ave neighs/atom = 60.558000 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.976124794154, Press = -5.90203308536275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -3137.3365 -3137.3365 -3212.8553 -3212.8553 292.26561 292.26561 44739.717 44739.717 -119.43889 -119.43889 10000 -3139.286 -3139.286 -3214.1091 -3214.1091 289.57323 289.57323 44666.468 44666.468 -31.679397 -31.679397 Loop time of 45.9747 on 1 procs for 1000 steps with 2000 atoms Performance: 1.879 ns/day, 12.771 hours/ns, 21.751 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.703 | 45.703 | 45.703 | 0.0 | 99.41 Neigh | 0.13206 | 0.13206 | 0.13206 | 0.0 | 0.29 Comm | 0.022739 | 0.022739 | 0.022739 | 0.0 | 0.05 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.087709 | 0.087709 | 0.087709 | 0.0 | 0.19 Other | | 0.0296 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3288.00 ave 3288 max 3288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121112.0 ave 121112 max 121112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121112 Ave neighs/atom = 60.556000 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 294.475895204146, Press = -6.4349290828441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -3139.286 -3139.286 -3214.1091 -3214.1091 289.57323 289.57323 44666.468 44666.468 -31.679397 -31.679397 11000 -3135.4435 -3135.4435 -3211.3361 -3211.3361 293.71222 293.71222 44591.802 44591.802 317.10147 317.10147 Loop time of 47.5012 on 1 procs for 1000 steps with 2000 atoms Performance: 1.819 ns/day, 13.195 hours/ns, 21.052 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.185 | 47.185 | 47.185 | 0.0 | 99.33 Neigh | 0.17284 | 0.17284 | 0.17284 | 0.0 | 0.36 Comm | 0.023632 | 0.023632 | 0.023632 | 0.0 | 0.05 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.10986 | 0.10986 | 0.10986 | 0.0 | 0.23 Other | | 0.009706 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3317.00 ave 3317 max 3317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121396.0 ave 121396 max 121396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121396 Ave neighs/atom = 60.698000 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.205896943492, Press = -10.9406589697927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -3135.4435 -3135.4435 -3211.3361 -3211.3361 293.71222 293.71222 44591.802 44591.802 317.10147 317.10147 12000 -3138.255 -3138.255 -3212.5388 -3212.5388 287.48591 287.48591 44431.933 44431.933 663.65396 663.65396 Loop time of 46.8697 on 1 procs for 1000 steps with 2000 atoms Performance: 1.843 ns/day, 13.019 hours/ns, 21.336 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.584 | 46.584 | 46.584 | 0.0 | 99.39 Neigh | 0.11405 | 0.11405 | 0.11405 | 0.0 | 0.24 Comm | 0.022789 | 0.022789 | 0.022789 | 0.0 | 0.05 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.13948 | 0.13948 | 0.13948 | 0.0 | 0.30 Other | | 0.009701 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3288.00 ave 3288 max 3288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121484.0 ave 121484 max 121484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121484 Ave neighs/atom = 60.742000 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.803776910592, Press = 2.23209748753849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -3138.255 -3138.255 -3212.5388 -3212.5388 287.48591 287.48591 44431.933 44431.933 663.65396 663.65396 13000 -3138.0737 -3138.0737 -3212.4891 -3212.4891 287.99552 287.99552 44870.76 44870.76 -502.79309 -502.79309 Loop time of 46.0795 on 1 procs for 1000 steps with 2000 atoms Performance: 1.875 ns/day, 12.800 hours/ns, 21.702 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.805 | 45.805 | 45.805 | 0.0 | 99.40 Neigh | 0.15044 | 0.15044 | 0.15044 | 0.0 | 0.33 Comm | 0.025965 | 0.025965 | 0.025965 | 0.0 | 0.06 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.088847 | 0.088847 | 0.088847 | 0.0 | 0.19 Other | | 0.009644 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3291.00 ave 3291 max 3291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121076.0 ave 121076 max 121076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121076 Ave neighs/atom = 60.538000 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.871140062945, Press = 1.29034467192645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -3138.0737 -3138.0737 -3212.4891 -3212.4891 287.99552 287.99552 44870.76 44870.76 -502.79309 -502.79309 14000 -3135.5529 -3135.5529 -3210.9104 -3210.9104 291.64118 291.64118 44783.93 44783.93 -149.5484 -149.5484 Loop time of 46.0447 on 1 procs for 1000 steps with 2000 atoms Performance: 1.876 ns/day, 12.790 hours/ns, 21.718 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.776 | 45.776 | 45.776 | 0.0 | 99.42 Neigh | 0.1349 | 0.1349 | 0.1349 | 0.0 | 0.29 Comm | 0.036664 | 0.036664 | 0.036664 | 0.0 | 0.08 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.087077 | 0.087077 | 0.087077 | 0.0 | 0.19 Other | | 0.009642 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3315.00 ave 3315 max 3315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121148.0 ave 121148 max 121148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121148 Ave neighs/atom = 60.574000 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.632489309442, Press = -2.74930238492581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -3135.5529 -3135.5529 -3210.9104 -3210.9104 291.64118 291.64118 44783.93 44783.93 -149.5484 -149.5484 15000 -3139.932 -3139.932 -3216.8561 -3216.8561 297.70438 297.70438 44613.206 44613.206 54.465932 54.465932 Loop time of 45.8394 on 1 procs for 1000 steps with 2000 atoms Performance: 1.885 ns/day, 12.733 hours/ns, 21.815 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.549 | 45.549 | 45.549 | 0.0 | 99.37 Neigh | 0.12974 | 0.12974 | 0.12974 | 0.0 | 0.28 Comm | 0.042822 | 0.042822 | 0.042822 | 0.0 | 0.09 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.10801 | 0.10801 | 0.10801 | 0.0 | 0.24 Other | | 0.009617 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3313.00 ave 3313 max 3313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121092.0 ave 121092 max 121092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121092 Ave neighs/atom = 60.546000 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.639279435371, Press = -3.35944743170259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -3139.932 -3139.932 -3216.8561 -3216.8561 297.70438 297.70438 44613.206 44613.206 54.465932 54.465932 16000 -3134.7675 -3134.7675 -3212.7251 -3212.7251 301.704 301.704 44595.186 44595.186 276.32775 276.32775 Loop time of 46.2116 on 1 procs for 1000 steps with 2000 atoms Performance: 1.870 ns/day, 12.837 hours/ns, 21.640 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.92 | 45.92 | 45.92 | 0.0 | 99.37 Neigh | 0.13248 | 0.13248 | 0.13248 | 0.0 | 0.29 Comm | 0.022454 | 0.022454 | 0.022454 | 0.0 | 0.05 Output | 2.69e-05 | 2.69e-05 | 2.69e-05 | 0.0 | 0.00 Modify | 0.10738 | 0.10738 | 0.10738 | 0.0 | 0.23 Other | | 0.02964 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367.00 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121184.0 ave 121184 max 121184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121184 Ave neighs/atom = 60.592000 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.564040251842, Press = -2.27811980528018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -3134.7675 -3134.7675 -3212.7251 -3212.7251 301.704 301.704 44595.186 44595.186 276.32775 276.32775 17000 -3136.6207 -3136.6207 -3211.9268 -3211.9268 291.44245 291.44245 44753.897 44753.897 -104.94132 -104.94132 Loop time of 46.8411 on 1 procs for 1000 steps with 2000 atoms Performance: 1.845 ns/day, 13.011 hours/ns, 21.349 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.514 | 46.514 | 46.514 | 0.0 | 99.30 Neigh | 0.16595 | 0.16595 | 0.16595 | 0.0 | 0.35 Comm | 0.023435 | 0.023435 | 0.023435 | 0.0 | 0.05 Output | 2.56e-05 | 2.56e-05 | 2.56e-05 | 0.0 | 0.00 Modify | 0.12821 | 0.12821 | 0.12821 | 0.0 | 0.27 Other | | 0.009719 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3313.00 ave 3313 max 3313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120894.0 ave 120894 max 120894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120894 Ave neighs/atom = 60.447000 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.445787793301, Press = -0.648178960852916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -3136.6207 -3136.6207 -3211.9268 -3211.9268 291.44245 291.44245 44753.897 44753.897 -104.94132 -104.94132 18000 -3143.8639 -3143.8639 -3217.3482 -3217.3482 284.39182 284.39182 44865.317 44865.317 -745.20551 -745.20551 Loop time of 42.0697 on 1 procs for 1000 steps with 2000 atoms Performance: 2.054 ns/day, 11.686 hours/ns, 23.770 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.819 | 41.819 | 41.819 | 0.0 | 99.40 Neigh | 0.13087 | 0.13087 | 0.13087 | 0.0 | 0.31 Comm | 0.022744 | 0.022744 | 0.022744 | 0.0 | 0.05 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.087841 | 0.087841 | 0.087841 | 0.0 | 0.21 Other | | 0.009666 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3316.00 ave 3316 max 3316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120828.0 ave 120828 max 120828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120828 Ave neighs/atom = 60.414000 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.28553856135, Press = -1.34459247502201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -3143.8639 -3143.8639 -3217.3482 -3217.3482 284.39182 284.39182 44865.317 44865.317 -745.20551 -745.20551 19000 -3136.1103 -3136.1103 -3212.8181 -3212.8181 296.86713 296.86713 44774.966 44774.966 -165.65405 -165.65405 Loop time of 43.0856 on 1 procs for 1000 steps with 2000 atoms Performance: 2.005 ns/day, 11.968 hours/ns, 23.210 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.793 | 42.793 | 42.793 | 0.0 | 99.32 Neigh | 0.17236 | 0.17236 | 0.17236 | 0.0 | 0.40 Comm | 0.02281 | 0.02281 | 0.02281 | 0.0 | 0.05 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.087758 | 0.087758 | 0.087758 | 0.0 | 0.20 Other | | 0.009607 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3278.00 ave 3278 max 3278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120942.0 ave 120942 max 120942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120942 Ave neighs/atom = 60.471000 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.11486396463, Press = -3.03825104039359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -3136.1103 -3136.1103 -3212.8181 -3212.8181 296.86713 296.86713 44774.966 44774.966 -165.65405 -165.65405 20000 -3140.1946 -3140.1946 -3214.9642 -3214.9642 289.36589 289.36589 44522.072 44522.072 334.16069 334.16069 Loop time of 43.2609 on 1 procs for 1000 steps with 2000 atoms Performance: 1.997 ns/day, 12.017 hours/ns, 23.116 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.005 | 43.005 | 43.005 | 0.0 | 99.41 Neigh | 0.13469 | 0.13469 | 0.13469 | 0.0 | 0.31 Comm | 0.023033 | 0.023033 | 0.023033 | 0.0 | 0.05 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.088359 | 0.088359 | 0.088359 | 0.0 | 0.20 Other | | 0.009826 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260.00 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121166.0 ave 121166 max 121166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121166 Ave neighs/atom = 60.583000 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.010524577257, Press = -2.81397789286758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -3140.1946 -3140.1946 -3214.9642 -3214.9642 289.36589 289.36589 44522.072 44522.072 334.16069 334.16069 21000 -3133.2243 -3133.2243 -3212.5755 -3212.5755 307.09711 307.09711 44665.739 44665.739 188.65646 188.65646 Loop time of 43.1836 on 1 procs for 1000 steps with 2000 atoms Performance: 2.001 ns/day, 11.995 hours/ns, 23.157 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.929 | 42.929 | 42.929 | 0.0 | 99.41 Neigh | 0.13311 | 0.13311 | 0.13311 | 0.0 | 0.31 Comm | 0.022952 | 0.022952 | 0.022952 | 0.0 | 0.05 Output | 5.57e-05 | 5.57e-05 | 5.57e-05 | 0.0 | 0.00 Modify | 0.08885 | 0.08885 | 0.08885 | 0.0 | 0.21 Other | | 0.009786 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290.00 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121066.0 ave 121066 max 121066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121066 Ave neighs/atom = 60.533000 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.00802616151, Press = -0.405656383126843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -3133.2243 -3133.2243 -3212.5755 -3212.5755 307.09711 307.09711 44665.739 44665.739 188.65646 188.65646 22000 -3139.082 -3139.082 -3213.6622 -3213.6622 288.63319 288.63319 44657.995 44657.995 35.245303 35.245303 Loop time of 42.6551 on 1 procs for 1000 steps with 2000 atoms Performance: 2.026 ns/day, 11.849 hours/ns, 23.444 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.393 | 42.393 | 42.393 | 0.0 | 99.38 Neigh | 0.10207 | 0.10207 | 0.10207 | 0.0 | 0.24 Comm | 0.042499 | 0.042499 | 0.042499 | 0.0 | 0.10 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.10847 | 0.10847 | 0.10847 | 0.0 | 0.25 Other | | 0.009568 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340.00 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121094.0 ave 121094 max 121094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121094 Ave neighs/atom = 60.547000 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.11986505538, Press = -0.992034799793033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -3139.082 -3139.082 -3213.6622 -3213.6622 288.63319 288.63319 44657.995 44657.995 35.245303 35.245303 23000 -3136.5595 -3136.5595 -3211.7809 -3211.7809 291.11434 291.11434 44811.825 44811.825 -299.35398 -299.35398 Loop time of 40.9643 on 1 procs for 1000 steps with 2000 atoms Performance: 2.109 ns/day, 11.379 hours/ns, 24.412 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.671 | 40.671 | 40.671 | 0.0 | 99.28 Neigh | 0.13233 | 0.13233 | 0.13233 | 0.0 | 0.32 Comm | 0.023025 | 0.023025 | 0.023025 | 0.0 | 0.06 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.10854 | 0.10854 | 0.10854 | 0.0 | 0.26 Other | | 0.02978 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338.00 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120820.0 ave 120820 max 120820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120820 Ave neighs/atom = 60.410000 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.136007682754, Press = -2.61390025453392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -3136.5595 -3136.5595 -3211.7809 -3211.7809 291.11434 291.11434 44811.825 44811.825 -299.35398 -299.35398 24000 -3137.5541 -3137.5541 -3214.3802 -3214.3802 297.32469 297.32469 44605.078 44605.078 162.52871 162.52871 Loop time of 43.3387 on 1 procs for 1000 steps with 2000 atoms Performance: 1.994 ns/day, 12.039 hours/ns, 23.074 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.041 | 43.041 | 43.041 | 0.0 | 99.31 Neigh | 0.13276 | 0.13276 | 0.13276 | 0.0 | 0.31 Comm | 0.02622 | 0.02622 | 0.02622 | 0.0 | 0.06 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.12912 | 0.12912 | 0.12912 | 0.0 | 0.30 Other | | 0.009675 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3307.00 ave 3307 max 3307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121006.0 ave 121006 max 121006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121006 Ave neighs/atom = 60.503000 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.180976815963, Press = -2.60257722635937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -3137.5541 -3137.5541 -3214.3802 -3214.3802 297.32469 297.32469 44605.078 44605.078 162.52871 162.52871 25000 -3137.1671 -3137.1671 -3213.8007 -3213.8007 296.57984 296.57984 44471.223 44471.223 606.99391 606.99391 Loop time of 41.5658 on 1 procs for 1000 steps with 2000 atoms Performance: 2.079 ns/day, 11.546 hours/ns, 24.058 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.297 | 41.297 | 41.297 | 0.0 | 99.35 Neigh | 0.12385 | 0.12385 | 0.12385 | 0.0 | 0.30 Comm | 0.02337 | 0.02337 | 0.02337 | 0.0 | 0.06 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.11186 | 0.11186 | 0.11186 | 0.0 | 0.27 Other | | 0.009844 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325.00 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121252.0 ave 121252 max 121252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121252 Ave neighs/atom = 60.626000 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.255245065995, Press = -1.37748384091131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -3137.1671 -3137.1671 -3213.8007 -3213.8007 296.57984 296.57984 44471.223 44471.223 606.99391 606.99391 26000 -3138.1377 -3138.1377 -3213.0999 -3213.0999 290.11136 290.11136 44603.651 44603.651 174.46635 174.46635 Loop time of 38.9344 on 1 procs for 1000 steps with 2000 atoms Performance: 2.219 ns/day, 10.815 hours/ns, 25.684 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.682 | 38.682 | 38.682 | 0.0 | 99.35 Neigh | 0.1098 | 0.1098 | 0.1098 | 0.0 | 0.28 Comm | 0.023185 | 0.023185 | 0.023185 | 0.0 | 0.06 Output | 4.79e-05 | 4.79e-05 | 4.79e-05 | 0.0 | 0.00 Modify | 0.1099 | 0.1099 | 0.1099 | 0.0 | 0.28 Other | | 0.009748 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3299.00 ave 3299 max 3299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121102.0 ave 121102 max 121102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121102 Ave neighs/atom = 60.551000 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.152899730648, Press = 0.80714144572853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -3138.1377 -3138.1377 -3213.0999 -3213.0999 290.11136 290.11136 44603.651 44603.651 174.46635 174.46635 27000 -3140.7793 -3140.7793 -3216.4775 -3216.4775 292.95964 292.95964 44739.393 44739.393 -252.39943 -252.39943 Loop time of 39.2842 on 1 procs for 1000 steps with 2000 atoms Performance: 2.199 ns/day, 10.912 hours/ns, 25.456 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.035 | 39.035 | 39.035 | 0.0 | 99.37 Neigh | 0.1193 | 0.1193 | 0.1193 | 0.0 | 0.30 Comm | 0.0315 | 0.0315 | 0.0315 | 0.0 | 0.08 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.088507 | 0.088507 | 0.088507 | 0.0 | 0.23 Other | | 0.00966 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3358.00 ave 3358 max 3358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121002.0 ave 121002 max 121002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121002 Ave neighs/atom = 60.501000 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.154914546227, Press = -1.49617632769247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -3140.7793 -3140.7793 -3216.4775 -3216.4775 292.95964 292.95964 44739.393 44739.393 -252.39943 -252.39943 28000 -3136.3564 -3136.3564 -3211.7406 -3211.7406 291.74446 291.74446 44740.657 44740.657 -113.66112 -113.66112 Loop time of 39.607 on 1 procs for 1000 steps with 2000 atoms Performance: 2.181 ns/day, 11.002 hours/ns, 25.248 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.349 | 39.349 | 39.349 | 0.0 | 99.35 Neigh | 0.134 | 0.134 | 0.134 | 0.0 | 0.34 Comm | 0.022786 | 0.022786 | 0.022786 | 0.0 | 0.06 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.09178 | 0.09178 | 0.09178 | 0.0 | 0.23 Other | | 0.009775 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254.00 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121062.0 ave 121062 max 121062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121062 Ave neighs/atom = 60.531000 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.097935246586, Press = -1.58470738767655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -3136.3564 -3136.3564 -3211.7406 -3211.7406 291.74446 291.74446 44740.657 44740.657 -113.66112 -113.66112 29000 -3141.9937 -3141.9937 -3217.0951 -3217.0951 290.65008 290.65008 44508.099 44508.099 219.62654 219.62654 Loop time of 39.7235 on 1 procs for 1000 steps with 2000 atoms Performance: 2.175 ns/day, 11.034 hours/ns, 25.174 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.489 | 39.489 | 39.489 | 0.0 | 99.41 Neigh | 0.10805 | 0.10805 | 0.10805 | 0.0 | 0.27 Comm | 0.022811 | 0.022811 | 0.022811 | 0.0 | 0.06 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.093852 | 0.093852 | 0.093852 | 0.0 | 0.24 Other | | 0.009764 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3286.00 ave 3286 max 3286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121202.0 ave 121202 max 121202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121202 Ave neighs/atom = 60.601000 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.018486248668, Press = -0.999993982854956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -3141.9937 -3141.9937 -3217.0951 -3217.0951 290.65008 290.65008 44508.099 44508.099 219.62654 219.62654 30000 -3137.1134 -3137.1134 -3212.824 -3212.824 293.00794 293.00794 44658.886 44658.886 65.21937 65.21937 Loop time of 38.9013 on 1 procs for 1000 steps with 2000 atoms Performance: 2.221 ns/day, 10.806 hours/ns, 25.706 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.655 | 38.655 | 38.655 | 0.0 | 99.37 Neigh | 0.10517 | 0.10517 | 0.10517 | 0.0 | 0.27 Comm | 0.042763 | 0.042763 | 0.042763 | 0.0 | 0.11 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.088338 | 0.088338 | 0.088338 | 0.0 | 0.23 Other | | 0.00965 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391.00 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121148.0 ave 121148 max 121148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121148 Ave neighs/atom = 60.574000 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.941086184053, Press = 0.0451507538958854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -3137.1134 -3137.1134 -3212.824 -3212.824 293.00794 293.00794 44658.886 44658.886 65.21937 65.21937 31000 -3133.4131 -3133.4131 -3210.4775 -3210.4775 298.24693 298.24693 44840.631 44840.631 -251.55789 -251.55789 Loop time of 39.4834 on 1 procs for 1000 steps with 2000 atoms Performance: 2.188 ns/day, 10.968 hours/ns, 25.327 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.237 | 39.237 | 39.237 | 0.0 | 99.38 Neigh | 0.10637 | 0.10637 | 0.10637 | 0.0 | 0.27 Comm | 0.042659 | 0.042659 | 0.042659 | 0.0 | 0.11 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.087962 | 0.087962 | 0.087962 | 0.0 | 0.22 Other | | 0.009668 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3259.00 ave 3259 max 3259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120968.0 ave 120968 max 120968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120968 Ave neighs/atom = 60.484000 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.009670958755, Press = -0.875018029021485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -3133.4131 -3133.4131 -3210.4775 -3210.4775 298.24693 298.24693 44840.631 44840.631 -251.55789 -251.55789 32000 -3138.2511 -3138.2511 -3216.0819 -3216.0819 301.21328 301.21328 44655.507 44655.507 21.281839 21.281839 Loop time of 36.7737 on 1 procs for 1000 steps with 2000 atoms Performance: 2.350 ns/day, 10.215 hours/ns, 27.193 timesteps/s 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.542 | 36.542 | 36.542 | 0.0 | 99.37 Neigh | 0.11112 | 0.11112 | 0.11112 | 0.0 | 0.30 Comm | 0.022808 | 0.022808 | 0.022808 | 0.0 | 0.06 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.088166 | 0.088166 | 0.088166 | 0.0 | 0.24 Other | | 0.009673 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339.00 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121024.0 ave 121024 max 121024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121024 Ave neighs/atom = 60.512000 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.050173438853, Press = -1.35023582402805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -3138.2511 -3138.2511 -3216.0819 -3216.0819 301.21328 301.21328 44655.507 44655.507 21.281839 21.281839 33000 -3134.9835 -3134.9835 -3212.984 -3212.984 301.87004 301.87004 44572.942 44572.942 374.22463 374.22463 Loop time of 36.0563 on 1 procs for 1000 steps with 2000 atoms Performance: 2.396 ns/day, 10.016 hours/ns, 27.734 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.822 | 35.822 | 35.822 | 0.0 | 99.35 Neigh | 0.11432 | 0.11432 | 0.11432 | 0.0 | 0.32 Comm | 0.022773 | 0.022773 | 0.022773 | 0.0 | 0.06 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.087547 | 0.087547 | 0.087547 | 0.0 | 0.24 Other | | 0.009712 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3292.00 ave 3292 max 3292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121092.0 ave 121092 max 121092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121092 Ave neighs/atom = 60.546000 Neighbor list builds = 23 Dangerous builds = 0 if "${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" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 44687.212960373 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0