# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.5199999883770943*${_u_distance} variable latticeconst_converted equal 3.5199999883770943*1 lattice fcc ${latticeconst_converted} lattice fcc 3.51999998837709 Lattice spacing in x,y,z = 3.52 3.52 3.52 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000649929 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 kim_interactions Ni #=== BEGIN kim_interactions ================================== pair_style kim EAM_CubicNaturalSpline_AngeloMoody_1995_Ni__MO_800536961967_003 pair_coeff * * Ni #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43614.2075679625 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2075679625/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2075679625/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2075679625/(1*1*${_u_distance}) variable V0_metal equal 43614.2075679625/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43614.2075679625*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43614.2075679625 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.84 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17648.467 -17648.467 -17800 -17800 293.15 293.15 43614.208 43614.208 3711.0703 3711.0703 1000 -17479.856 -17479.856 -17639.573 -17639.573 308.98277 308.98277 44164.659 44164.659 675.29275 675.29275 Loop time of 9.971 on 1 procs for 1000 steps with 4000 atoms Performance: 8.665 ns/day, 2.770 hours/ns, 100.291 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6891 | 9.6891 | 9.6891 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051399 | 0.051399 | 0.051399 | 0.0 | 0.52 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.20681 | 0.20681 | 0.20681 | 0.0 | 2.07 Other | | 0.02365 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17479.856 -17479.856 -17639.573 -17639.573 308.98277 308.98277 44164.659 44164.659 675.29275 675.29275 2000 -17495.246 -17495.246 -17647.805 -17647.805 295.13525 295.13525 44166.965 44166.965 -597.90484 -597.90484 Loop time of 11.3405 on 1 procs for 1000 steps with 4000 atoms Performance: 7.619 ns/day, 3.150 hours/ns, 88.179 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.109 | 11.109 | 11.109 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038586 | 0.038586 | 0.038586 | 0.0 | 0.34 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.1741 | 0.1741 | 0.1741 | 0.0 | 1.54 Other | | 0.01868 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534978 ave 534978 max 534978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534978 Ave neighs/atom = 133.744 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17495.246 -17495.246 -17647.805 -17647.805 295.13525 295.13525 44166.965 44166.965 -597.90484 -597.90484 3000 -17487.682 -17487.682 -17638.626 -17638.626 292.01068 292.01068 44180.782 44180.782 13.672098 13.672098 Loop time of 10.1577 on 1 procs for 1000 steps with 4000 atoms Performance: 8.506 ns/day, 2.822 hours/ns, 98.448 timesteps/s 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9407 | 9.9407 | 9.9407 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038943 | 0.038943 | 0.038943 | 0.0 | 0.38 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.15875 | 0.15875 | 0.15875 | 0.0 | 1.56 Other | | 0.01922 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535162 ave 535162 max 535162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535162 Ave neighs/atom = 133.791 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17487.682 -17487.682 -17638.626 -17638.626 292.01068 292.01068 44180.782 44180.782 13.672098 13.672098 4000 -17491.812 -17491.812 -17641.618 -17641.618 289.80983 289.80983 44159.737 44159.737 474.5979 474.5979 Loop time of 9.89854 on 1 procs for 1000 steps with 4000 atoms Performance: 8.729 ns/day, 2.750 hours/ns, 101.025 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6809 | 9.6809 | 9.6809 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038195 | 0.038195 | 0.038195 | 0.0 | 0.39 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.16073 | 0.16073 | 0.16073 | 0.0 | 1.62 Other | | 0.01868 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534962 ave 534962 max 534962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534962 Ave neighs/atom = 133.74 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17491.812 -17491.812 -17641.618 -17641.618 289.80983 289.80983 44159.737 44159.737 474.5979 474.5979 5000 -17488.41 -17488.41 -17642.896 -17642.896 298.86472 298.86472 44192.903 44192.903 -877.70814 -877.70814 Loop time of 10.1461 on 1 procs for 1000 steps with 4000 atoms Performance: 8.516 ns/day, 2.818 hours/ns, 98.560 timesteps/s 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9282 | 9.9282 | 9.9282 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038317 | 0.038317 | 0.038317 | 0.0 | 0.38 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1614 | 0.1614 | 0.1614 | 0.0 | 1.59 Other | | 0.01818 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535020 ave 535020 max 535020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535020 Ave neighs/atom = 133.755 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 295.410444957541, Press = -1.45085862962155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17488.41 -17488.41 -17642.896 -17642.896 298.86472 298.86472 44192.903 44192.903 -877.70814 -877.70814 6000 -17490.959 -17490.959 -17644.471 -17644.471 296.97831 296.97831 44152.51 44152.51 431.65314 431.65314 Loop time of 10.1852 on 1 procs for 1000 steps with 4000 atoms Performance: 8.483 ns/day, 2.829 hours/ns, 98.181 timesteps/s 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9652 | 9.9652 | 9.9652 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038519 | 0.038519 | 0.038519 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16291 | 0.16291 | 0.16291 | 0.0 | 1.60 Other | | 0.01853 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534932 ave 534932 max 534932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534932 Ave neighs/atom = 133.733 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.870152073256, Press = 32.0959888396263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17490.959 -17490.959 -17644.471 -17644.471 296.97831 296.97831 44152.51 44152.51 431.65314 431.65314 7000 -17490.062 -17490.062 -17643.423 -17643.423 296.68809 296.68809 44154.829 44154.829 503.39633 503.39633 Loop time of 9.89315 on 1 procs for 1000 steps with 4000 atoms Performance: 8.733 ns/day, 2.748 hours/ns, 101.080 timesteps/s 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6735 | 9.6735 | 9.6735 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040191 | 0.040191 | 0.040191 | 0.0 | 0.41 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.16078 | 0.16078 | 0.16078 | 0.0 | 1.63 Other | | 0.01865 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535114 ave 535114 max 535114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535114 Ave neighs/atom = 133.779 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.248237009646, Press = 4.21922675610471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17490.062 -17490.062 -17643.423 -17643.423 296.68809 296.68809 44154.829 44154.829 503.39633 503.39633 8000 -17487.563 -17487.563 -17640.637 -17640.637 296.13236 296.13236 44153.041 44153.041 861.54512 861.54512 Loop time of 10.1246 on 1 procs for 1000 steps with 4000 atoms Performance: 8.534 ns/day, 2.812 hours/ns, 98.769 timesteps/s 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9047 | 9.9047 | 9.9047 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038501 | 0.038501 | 0.038501 | 0.0 | 0.38 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16229 | 0.16229 | 0.16229 | 0.0 | 1.60 Other | | 0.01911 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535024 ave 535024 max 535024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535024 Ave neighs/atom = 133.756 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.083178715795, Press = 1.90947023191976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17487.563 -17487.563 -17640.637 -17640.637 296.13236 296.13236 44153.041 44153.041 861.54512 861.54512 9000 -17493.218 -17493.218 -17643.083 -17643.083 289.92452 289.92452 44138.358 44138.358 1124.5011 1124.5011 Loop time of 10.0044 on 1 procs for 1000 steps with 4000 atoms Performance: 8.636 ns/day, 2.779 hours/ns, 99.956 timesteps/s 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7855 | 9.7855 | 9.7855 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038268 | 0.038268 | 0.038268 | 0.0 | 0.38 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.16233 | 0.16233 | 0.16233 | 0.0 | 1.62 Other | | 0.01823 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534896 ave 534896 max 534896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534896 Ave neighs/atom = 133.724 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.831287419134, Press = -11.137602420179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17493.218 -17493.218 -17643.083 -17643.083 289.92452 289.92452 44138.358 44138.358 1124.5011 1124.5011 10000 -17489.227 -17489.227 -17639.907 -17639.907 291.49949 291.49949 44203.898 44203.898 -978.76275 -978.76275 Loop time of 10.2904 on 1 procs for 1000 steps with 4000 atoms Performance: 8.396 ns/day, 2.858 hours/ns, 97.177 timesteps/s 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.067 | 10.067 | 10.067 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039552 | 0.039552 | 0.039552 | 0.0 | 0.38 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.16538 | 0.16538 | 0.16538 | 0.0 | 1.61 Other | | 0.01874 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534970 ave 534970 max 534970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534970 Ave neighs/atom = 133.743 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.9222194492, Press = -10.9562992168971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17489.227 -17489.227 -17639.907 -17639.907 291.49949 291.49949 44203.898 44203.898 -978.76275 -978.76275 11000 -17494.496 -17494.496 -17643.025 -17643.025 287.33991 287.33991 44205.119 44205.119 -1467.5821 -1467.5821 Loop time of 10.1391 on 1 procs for 1000 steps with 4000 atoms Performance: 8.521 ns/day, 2.816 hours/ns, 98.628 timesteps/s 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9145 | 9.9145 | 9.9145 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03824 | 0.03824 | 0.03824 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16688 | 0.16688 | 0.16688 | 0.0 | 1.65 Other | | 0.01943 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534772 ave 534772 max 534772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534772 Ave neighs/atom = 133.693 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.891749281704, Press = 2.30253185673592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17494.496 -17494.496 -17643.025 -17643.025 287.33991 287.33991 44205.119 44205.119 -1467.5821 -1467.5821 12000 -17487.828 -17487.828 -17641.086 -17641.086 296.48695 296.48695 44176.516 44176.516 -40.617529 -40.617529 Loop time of 10.0879 on 1 procs for 1000 steps with 4000 atoms Performance: 8.565 ns/day, 2.802 hours/ns, 99.129 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8683 | 9.8683 | 9.8683 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038476 | 0.038476 | 0.038476 | 0.0 | 0.38 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16249 | 0.16249 | 0.16249 | 0.0 | 1.61 Other | | 0.01858 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534868 ave 534868 max 534868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534868 Ave neighs/atom = 133.717 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.793320772956, Press = 3.14405841523359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17487.828 -17487.828 -17641.086 -17641.086 296.48695 296.48695 44176.516 44176.516 -40.617529 -40.617529 13000 -17490.833 -17490.833 -17641 -17641 290.50713 290.50713 44161.476 44161.476 494.0599 494.0599 Loop time of 10.1657 on 1 procs for 1000 steps with 4000 atoms Performance: 8.499 ns/day, 2.824 hours/ns, 98.370 timesteps/s 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9451 | 9.9451 | 9.9451 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039209 | 0.039209 | 0.039209 | 0.0 | 0.39 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.16266 | 0.16266 | 0.16266 | 0.0 | 1.60 Other | | 0.01862 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534868 ave 534868 max 534868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534868 Ave neighs/atom = 133.717 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.775706827481, Press = 2.18863972137293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17490.833 -17490.833 -17641 -17641 290.50713 290.50713 44161.476 44161.476 494.0599 494.0599 14000 -17488.516 -17488.516 -17644.777 -17644.777 302.29683 302.29683 44178.32 44178.32 -497.6484 -497.6484 Loop time of 9.87983 on 1 procs for 1000 steps with 4000 atoms Performance: 8.745 ns/day, 2.744 hours/ns, 101.216 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6642 | 9.6642 | 9.6642 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037828 | 0.037828 | 0.037828 | 0.0 | 0.38 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15964 | 0.15964 | 0.15964 | 0.0 | 1.62 Other | | 0.0181 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534930 ave 534930 max 534930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534930 Ave neighs/atom = 133.732 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.875160599189, Press = -0.330822551775884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17488.516 -17488.516 -17644.777 -17644.777 302.29683 302.29683 44178.32 44178.32 -497.6484 -497.6484 15000 -17493.767 -17493.767 -17642.622 -17642.622 287.97024 287.97024 44148.649 44148.649 612.69581 612.69581 Loop time of 9.99047 on 1 procs for 1000 steps with 4000 atoms Performance: 8.648 ns/day, 2.775 hours/ns, 100.095 timesteps/s 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7739 | 9.7739 | 9.7739 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03814 | 0.03814 | 0.03814 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16026 | 0.16026 | 0.16026 | 0.0 | 1.60 Other | | 0.01811 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534968 ave 534968 max 534968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534968 Ave neighs/atom = 133.742 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.856865838806, Press = -0.306051895574888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17493.767 -17493.767 -17642.622 -17642.622 287.97024 287.97024 44148.649 44148.649 612.69581 612.69581 16000 -17489.473 -17489.473 -17640.627 -17640.627 292.41674 292.41674 44148.333 44148.333 1011.8598 1011.8598 Loop time of 9.82799 on 1 procs for 1000 steps with 4000 atoms Performance: 8.791 ns/day, 2.730 hours/ns, 101.750 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6127 | 9.6127 | 9.6127 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037618 | 0.037618 | 0.037618 | 0.0 | 0.38 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.15993 | 0.15993 | 0.15993 | 0.0 | 1.63 Other | | 0.0177 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535004 ave 535004 max 535004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535004 Ave neighs/atom = 133.751 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.746911510669, Press = -0.592638453947539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17489.473 -17489.473 -17640.627 -17640.627 292.41674 292.41674 44148.333 44148.333 1011.8598 1011.8598 17000 -17493.678 -17493.678 -17644.793 -17644.793 292.34173 292.34173 44160.94 44160.94 58.15426 58.15426 Loop time of 9.65807 on 1 procs for 1000 steps with 4000 atoms Performance: 8.946 ns/day, 2.683 hours/ns, 103.540 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.445 | 9.445 | 9.445 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037084 | 0.037084 | 0.037084 | 0.0 | 0.38 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15838 | 0.15838 | 0.15838 | 0.0 | 1.64 Other | | 0.01761 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534906 ave 534906 max 534906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534906 Ave neighs/atom = 133.726 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.764500087403, Press = -3.55515156571799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17493.678 -17493.678 -17644.793 -17644.793 292.34173 292.34173 44160.94 44160.94 58.15426 58.15426 18000 -17490.685 -17490.685 -17642.729 -17642.729 294.13985 294.13985 44197.745 44197.745 -1140.1246 -1140.1246 Loop time of 9.63995 on 1 procs for 1000 steps with 4000 atoms Performance: 8.963 ns/day, 2.678 hours/ns, 103.735 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4285 | 9.4285 | 9.4285 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037147 | 0.037147 | 0.037147 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15676 | 0.15676 | 0.15676 | 0.0 | 1.63 Other | | 0.01753 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535020 ave 535020 max 535020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535020 Ave neighs/atom = 133.755 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.800227726754, Press = -1.80677562459808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17490.685 -17490.685 -17642.729 -17642.729 294.13985 294.13985 44197.745 44197.745 -1140.1246 -1140.1246 19000 -17491.176 -17491.176 -17641.441 -17641.441 290.69874 290.69874 44217.708 44217.708 -1781.0219 -1781.0219 Loop time of 9.70925 on 1 procs for 1000 steps with 4000 atoms Performance: 8.899 ns/day, 2.697 hours/ns, 102.995 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4957 | 9.4957 | 9.4957 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037905 | 0.037905 | 0.037905 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15781 | 0.15781 | 0.15781 | 0.0 | 1.63 Other | | 0.01777 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534928 ave 534928 max 534928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534928 Ave neighs/atom = 133.732 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.800276389101, Press = 2.28875895256464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17491.176 -17491.176 -17641.441 -17641.441 290.69874 290.69874 44217.708 44217.708 -1781.0219 -1781.0219 20000 -17490.006 -17490.006 -17642.204 -17642.204 294.43794 294.43794 44151.792 44151.792 648.93406 648.93406 Loop time of 9.02082 on 1 procs for 1000 steps with 4000 atoms Performance: 9.578 ns/day, 2.506 hours/ns, 110.855 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8174 | 8.8174 | 8.8174 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035536 | 0.035536 | 0.035536 | 0.0 | 0.39 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.15119 | 0.15119 | 0.15119 | 0.0 | 1.68 Other | | 0.0167 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534908 ave 534908 max 534908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534908 Ave neighs/atom = 133.727 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.868798137143, Press = 4.26167229907858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17490.006 -17490.006 -17642.204 -17642.204 294.43794 294.43794 44151.792 44151.792 648.93406 648.93406 21000 -17491.845 -17491.845 -17642.785 -17642.785 292.00395 292.00395 44125.277 44125.277 1516.2869 1516.2869 Loop time of 9.40514 on 1 procs for 1000 steps with 4000 atoms Performance: 9.186 ns/day, 2.613 hours/ns, 106.325 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1956 | 9.1956 | 9.1956 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036842 | 0.036842 | 0.036842 | 0.0 | 0.39 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15536 | 0.15536 | 0.15536 | 0.0 | 1.65 Other | | 0.01735 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534934 ave 534934 max 534934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534934 Ave neighs/atom = 133.733 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.78547450713, Press = 0.806864081683506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17491.845 -17491.845 -17642.785 -17642.785 292.00395 292.00395 44125.277 44125.277 1516.2869 1516.2869 22000 -17487.796 -17487.796 -17641.283 -17641.283 296.93071 296.93071 44161.15 44161.15 475.06574 475.06574 Loop time of 9.52023 on 1 procs for 1000 steps with 4000 atoms Performance: 9.075 ns/day, 2.645 hours/ns, 105.040 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3107 | 9.3107 | 9.3107 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036356 | 0.036356 | 0.036356 | 0.0 | 0.38 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15576 | 0.15576 | 0.15576 | 0.0 | 1.64 Other | | 0.01736 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535114 ave 535114 max 535114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535114 Ave neighs/atom = 133.779 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.819827805334, Press = -0.758268624979608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17487.796 -17487.796 -17641.283 -17641.283 296.93071 296.93071 44161.15 44161.15 475.06574 475.06574 23000 -17487.473 -17487.473 -17639.492 -17639.492 294.09245 294.09245 44182.092 44182.092 -53.597257 -53.597257 Loop time of 9.05481 on 1 procs for 1000 steps with 4000 atoms Performance: 9.542 ns/day, 2.515 hours/ns, 110.439 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8508 | 8.8508 | 8.8508 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035263 | 0.035263 | 0.035263 | 0.0 | 0.39 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.15194 | 0.15194 | 0.15194 | 0.0 | 1.68 Other | | 0.01673 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534950 ave 534950 max 534950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534950 Ave neighs/atom = 133.738 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.86176686754, Press = -0.368956978439348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17487.473 -17487.473 -17639.492 -17639.492 294.09245 294.09245 44182.092 44182.092 -53.597257 -53.597257 24000 -17492.219 -17492.219 -17641.793 -17641.793 289.36006 289.36006 44183.749 44183.749 -536.32198 -536.32198 Loop time of 8.54994 on 1 procs for 1000 steps with 4000 atoms Performance: 10.105 ns/day, 2.375 hours/ns, 116.960 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.354 | 8.354 | 8.354 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033948 | 0.033948 | 0.033948 | 0.0 | 0.40 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.14601 | 0.14601 | 0.14601 | 0.0 | 1.71 Other | | 0.01601 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534764 ave 534764 max 534764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534764 Ave neighs/atom = 133.691 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.965676915533, Press = 0.560718586566181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17492.219 -17492.219 -17641.793 -17641.793 289.36006 289.36006 44183.749 44183.749 -536.32198 -536.32198 25000 -17491.509 -17491.509 -17640.871 -17640.871 288.95078 288.95078 44165.845 44165.845 294.2182 294.2182 Loop time of 9.15725 on 1 procs for 1000 steps with 4000 atoms Performance: 9.435 ns/day, 2.544 hours/ns, 109.203 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9538 | 8.9538 | 8.9538 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035622 | 0.035622 | 0.035622 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15084 | 0.15084 | 0.15084 | 0.0 | 1.65 Other | | 0.01693 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534976 ave 534976 max 534976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534976 Ave neighs/atom = 133.744 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.040878201637, Press = 1.06680507303474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17491.509 -17491.509 -17640.871 -17640.871 288.95078 288.95078 44165.845 44165.845 294.2182 294.2182 26000 -17492.388 -17492.388 -17642.556 -17642.556 290.50946 290.50946 44141.69 44141.69 991.09859 991.09859 Loop time of 9.18693 on 1 procs for 1000 steps with 4000 atoms Performance: 9.405 ns/day, 2.552 hours/ns, 108.850 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9827 | 8.9827 | 8.9827 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035489 | 0.035489 | 0.035489 | 0.0 | 0.39 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.15178 | 0.15178 | 0.15178 | 0.0 | 1.65 Other | | 0.01693 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534944 ave 534944 max 534944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534944 Ave neighs/atom = 133.736 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.092956770642, Press = -0.468565477759227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17492.388 -17492.388 -17642.556 -17642.556 290.50946 290.50946 44141.69 44141.69 991.09859 991.09859 27000 -17490.779 -17490.779 -17643.933 -17643.933 296.28604 296.28604 44146.161 44146.161 794.41346 794.41346 Loop time of 8.64185 on 1 procs for 1000 steps with 4000 atoms Performance: 9.998 ns/day, 2.401 hours/ns, 115.716 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4434 | 8.4434 | 8.4434 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034308 | 0.034308 | 0.034308 | 0.0 | 0.40 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.14805 | 0.14805 | 0.14805 | 0.0 | 1.71 Other | | 0.01602 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535014 ave 535014 max 535014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535014 Ave neighs/atom = 133.754 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.096587748228, Press = -2.53013526656652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17490.779 -17490.779 -17643.933 -17643.933 296.28604 296.28604 44146.161 44146.161 794.41346 794.41346 28000 -17492.513 -17492.513 -17644.393 -17644.393 293.82198 293.82198 44195.109 44195.109 -1181.9269 -1181.9269 Loop time of 8.78556 on 1 procs for 1000 steps with 4000 atoms Performance: 9.834 ns/day, 2.440 hours/ns, 113.823 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5863 | 8.5863 | 8.5863 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034619 | 0.034619 | 0.034619 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14816 | 0.14816 | 0.14816 | 0.0 | 1.69 Other | | 0.01642 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534946 ave 534946 max 534946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534946 Ave neighs/atom = 133.737 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.154604094758, Press = -3.03207557239039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17492.513 -17492.513 -17644.393 -17644.393 293.82198 293.82198 44195.109 44195.109 -1181.9269 -1181.9269 29000 -17489.147 -17489.147 -17640.055 -17640.055 291.9415 291.9415 44207.579 44207.579 -1126.7073 -1126.7073 Loop time of 8.95037 on 1 procs for 1000 steps with 4000 atoms Performance: 9.653 ns/day, 2.486 hours/ns, 111.727 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.749 | 8.749 | 8.749 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035123 | 0.035123 | 0.035123 | 0.0 | 0.39 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14958 | 0.14958 | 0.14958 | 0.0 | 1.67 Other | | 0.0166 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534986 ave 534986 max 534986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534986 Ave neighs/atom = 133.746 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 44170.9081811138 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0