# 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 ${latticeconst_converted} lattice fcc 3.51999998837709 Lattice spacing in x,y,z = 3.52 3.52 3.52 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000648022 secs variable mass_converted equal 58.6934*${_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 ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 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 -17658.806 -17658.806 -17800 -17800 273.15 273.15 43614.208 43614.208 3457.8858 3457.8858 1000 -17502.371 -17502.371 -17650.836 -17650.836 287.21511 287.21511 44117.463 44117.463 795.94688 795.94688 Loop time of 9.29427 on 1 procs for 1000 steps with 4000 atoms Performance: 9.296 ns/day, 2.582 hours/ns, 107.593 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.064 | 9.064 | 9.064 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038399 | 0.038399 | 0.038399 | 0.0 | 0.41 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.1739 | 0.1739 | 0.1739 | 0.0 | 1.87 Other | | 0.01793 | | | 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: 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17502.371 -17502.371 -17650.836 -17650.836 287.21511 287.21511 44117.463 44117.463 795.94688 795.94688 2000 -17516.163 -17516.163 -17658.734 -17658.734 275.81285 275.81285 44101.513 44101.513 315.45371 315.45371 Loop time of 11.2868 on 1 procs for 1000 steps with 4000 atoms Performance: 7.655 ns/day, 3.135 hours/ns, 88.599 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.063 | 11.063 | 11.063 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038598 | 0.038598 | 0.038598 | 0.0 | 0.34 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.16699 | 0.16699 | 0.16699 | 0.0 | 1.48 Other | | 0.01819 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535374 ave 535374 max 535374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535374 Ave neighs/atom = 133.844 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17516.163 -17516.163 -17658.734 -17658.734 275.81285 275.81285 44101.513 44101.513 315.45371 315.45371 3000 -17509.882 -17509.882 -17650.558 -17650.558 272.14584 272.14584 44120.766 44120.766 557.56901 557.56901 Loop time of 9.99683 on 1 procs for 1000 steps with 4000 atoms Performance: 8.643 ns/day, 2.777 hours/ns, 100.032 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7838 | 9.7838 | 9.7838 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039134 | 0.039134 | 0.039134 | 0.0 | 0.39 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.1556 | 0.1556 | 0.1556 | 0.0 | 1.56 Other | | 0.01828 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535420 ave 535420 max 535420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535420 Ave neighs/atom = 133.855 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17509.882 -17509.882 -17650.558 -17650.558 272.14584 272.14584 44120.766 44120.766 557.56901 557.56901 4000 -17513.281 -17513.281 -17650.002 -17650.002 264.49648 264.49648 44111.023 44111.023 945.06556 945.06556 Loop time of 10.0123 on 1 procs for 1000 steps with 4000 atoms Performance: 8.629 ns/day, 2.781 hours/ns, 99.878 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8005 | 9.8005 | 9.8005 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038715 | 0.038715 | 0.038715 | 0.0 | 0.39 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.1548 | 0.1548 | 0.1548 | 0.0 | 1.55 Other | | 0.01817 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535304 ave 535304 max 535304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535304 Ave neighs/atom = 133.826 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17513.281 -17513.281 -17650.002 -17650.002 264.49648 264.49648 44111.023 44111.023 945.06556 945.06556 5000 -17510.561 -17510.561 -17653.079 -17653.079 275.71077 275.71077 44151.829 44151.829 -905.56546 -905.56546 Loop time of 10.0768 on 1 procs for 1000 steps with 4000 atoms Performance: 8.574 ns/day, 2.799 hours/ns, 99.238 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.863 | 9.863 | 9.863 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038872 | 0.038872 | 0.038872 | 0.0 | 0.39 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15659 | 0.15659 | 0.15659 | 0.0 | 1.55 Other | | 0.01833 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535344 ave 535344 max 535344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535344 Ave neighs/atom = 133.836 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 275.553295498044, Press = 636.783409444789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17510.561 -17510.561 -17653.079 -17653.079 275.71077 275.71077 44151.829 44151.829 -905.56546 -905.56546 6000 -17512.067 -17512.067 -17651.725 -17651.725 270.17721 270.17721 44152.805 44152.805 -827.68294 -827.68294 Loop time of 9.94112 on 1 procs for 1000 steps with 4000 atoms Performance: 8.691 ns/day, 2.761 hours/ns, 100.592 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7251 | 9.7251 | 9.7251 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038383 | 0.038383 | 0.038383 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15937 | 0.15937 | 0.15937 | 0.0 | 1.60 Other | | 0.01823 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535368 ave 535368 max 535368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535368 Ave neighs/atom = 133.842 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.786513625892, Press = 77.7050915372665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17512.067 -17512.067 -17651.725 -17651.725 270.17721 270.17721 44152.805 44152.805 -827.68294 -827.68294 7000 -17512.64 -17512.64 -17655.843 -17655.843 277.03467 277.03467 44174.792 44174.792 -2119.3886 -2119.3886 Loop time of 9.97623 on 1 procs for 1000 steps with 4000 atoms Performance: 8.661 ns/day, 2.771 hours/ns, 100.238 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7599 | 9.7599 | 9.7599 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038835 | 0.038835 | 0.038835 | 0.0 | 0.39 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15935 | 0.15935 | 0.15935 | 0.0 | 1.60 Other | | 0.01808 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535262 ave 535262 max 535262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535262 Ave neighs/atom = 133.815 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.250091365461, Press = 22.3186762344685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17512.64 -17512.64 -17655.843 -17655.843 277.03467 277.03467 44174.792 44174.792 -2119.3886 -2119.3886 8000 -17509.81 -17509.81 -17651.71 -17651.71 274.51564 274.51564 44184.991 44184.991 -1930.6276 -1930.6276 Loop time of 9.99232 on 1 procs for 1000 steps with 4000 atoms Performance: 8.647 ns/day, 2.776 hours/ns, 100.077 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7758 | 9.7758 | 9.7758 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038925 | 0.038925 | 0.038925 | 0.0 | 0.39 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15934 | 0.15934 | 0.15934 | 0.0 | 1.59 Other | | 0.01826 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535330 ave 535330 max 535330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535330 Ave neighs/atom = 133.833 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.048532138916, Press = 13.4947212654596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17509.81 -17509.81 -17651.71 -17651.71 274.51564 274.51564 44184.991 44184.991 -1930.6276 -1930.6276 9000 -17514.817 -17514.817 -17654.219 -17654.219 269.68294 269.68294 44158.141 44158.141 -1238.9248 -1238.9248 Loop time of 9.87017 on 1 procs for 1000 steps with 4000 atoms Performance: 8.754 ns/day, 2.742 hours/ns, 101.315 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6552 | 9.6552 | 9.6552 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038485 | 0.038485 | 0.038485 | 0.0 | 0.39 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.15837 | 0.15837 | 0.15837 | 0.0 | 1.60 Other | | 0.01811 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535158 ave 535158 max 535158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535158 Ave neighs/atom = 133.79 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.741064088087, Press = 8.33840634396655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17514.817 -17514.817 -17654.219 -17654.219 269.68294 269.68294 44158.141 44158.141 -1238.9248 -1238.9248 10000 -17510.394 -17510.394 -17652.64 -17652.64 275.18345 275.18345 44159.852 44159.852 -1066.9989 -1066.9989 Loop time of 9.94457 on 1 procs for 1000 steps with 4000 atoms Performance: 8.688 ns/day, 2.762 hours/ns, 100.557 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7283 | 9.7283 | 9.7283 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039017 | 0.039017 | 0.039017 | 0.0 | 0.39 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.15909 | 0.15909 | 0.15909 | 0.0 | 1.60 Other | | 0.01811 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535148 ave 535148 max 535148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535148 Ave neighs/atom = 133.787 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.851065298173, Press = 6.71006604647774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17510.394 -17510.394 -17652.64 -17652.64 275.18345 275.18345 44159.852 44159.852 -1066.9989 -1066.9989 11000 -17516.465 -17516.465 -17653.902 -17653.902 265.88147 265.88147 44163.396 44163.396 -1508.1092 -1508.1092 Loop time of 9.90667 on 1 procs for 1000 steps with 4000 atoms Performance: 8.721 ns/day, 2.752 hours/ns, 100.942 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.691 | 9.691 | 9.691 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038451 | 0.038451 | 0.038451 | 0.0 | 0.39 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15905 | 0.15905 | 0.15905 | 0.0 | 1.61 Other | | 0.01818 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535224 ave 535224 max 535224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535224 Ave neighs/atom = 133.806 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.782138620479, Press = 0.935754064114997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17516.465 -17516.465 -17653.902 -17653.902 265.88147 265.88147 44163.396 44163.396 -1508.1092 -1508.1092 12000 -17511.906 -17511.906 -17650.369 -17650.369 267.86694 267.86694 44191.839 44191.839 -2094.7418 -2094.7418 Loop time of 9.86982 on 1 procs for 1000 steps with 4000 atoms Performance: 8.754 ns/day, 2.742 hours/ns, 101.319 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6552 | 9.6552 | 9.6552 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038268 | 0.038268 | 0.038268 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1582 | 0.1582 | 0.1582 | 0.0 | 1.60 Other | | 0.01814 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535160 ave 535160 max 535160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535160 Ave neighs/atom = 133.79 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.616711549525, Press = -0.579573104277873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17511.906 -17511.906 -17650.369 -17650.369 267.86694 267.86694 44191.839 44191.839 -2094.7418 -2094.7418 13000 -17512.754 -17512.754 -17652.72 -17652.72 270.77315 270.77315 44154.584 44154.584 -1055.0682 -1055.0682 Loop time of 9.90443 on 1 procs for 1000 steps with 4000 atoms Performance: 8.723 ns/day, 2.751 hours/ns, 100.965 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6885 | 9.6885 | 9.6885 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038608 | 0.038608 | 0.038608 | 0.0 | 0.39 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1591 | 0.1591 | 0.1591 | 0.0 | 1.61 Other | | 0.01824 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535088 ave 535088 max 535088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535088 Ave neighs/atom = 133.772 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.706378670273, Press = 2.08408455243927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17512.754 -17512.754 -17652.72 -17652.72 270.77315 270.77315 44154.584 44154.584 -1055.0682 -1055.0682 14000 -17510.631 -17510.631 -17651.71 -17651.71 272.92548 272.92548 44133.653 44133.653 -7.5674671 -7.5674671 Loop time of 9.83191 on 1 procs for 1000 steps with 4000 atoms Performance: 8.788 ns/day, 2.731 hours/ns, 101.710 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6163 | 9.6163 | 9.6163 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039257 | 0.039257 | 0.039257 | 0.0 | 0.40 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15816 | 0.15816 | 0.15816 | 0.0 | 1.61 Other | | 0.01812 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535376 ave 535376 max 535376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535376 Ave neighs/atom = 133.844 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.740166685732, Press = 1.8029079476879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17510.631 -17510.631 -17651.71 -17651.71 272.92548 272.92548 44133.653 44133.653 -7.5674671 -7.5674671 15000 -17510.521 -17510.521 -17653.204 -17653.204 276.03107 276.03107 44151.226 44151.226 -806.04469 -806.04469 Loop time of 9.98062 on 1 procs for 1000 steps with 4000 atoms Performance: 8.657 ns/day, 2.772 hours/ns, 100.194 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7638 | 9.7638 | 9.7638 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038851 | 0.038851 | 0.038851 | 0.0 | 0.39 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.15967 | 0.15967 | 0.15967 | 0.0 | 1.60 Other | | 0.01823 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535220 ave 535220 max 535220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535220 Ave neighs/atom = 133.805 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.742180228485, Press = 3.02148439386981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17510.521 -17510.521 -17653.204 -17653.204 276.03107 276.03107 44151.226 44151.226 -806.04469 -806.04469 16000 -17513.189 -17513.189 -17653.047 -17653.047 270.56507 270.56507 44134.376 44134.376 -248.01244 -248.01244 Loop time of 9.67418 on 1 procs for 1000 steps with 4000 atoms Performance: 8.931 ns/day, 2.687 hours/ns, 103.368 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4622 | 9.4622 | 9.4622 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037907 | 0.037907 | 0.037907 | 0.0 | 0.39 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15628 | 0.15628 | 0.15628 | 0.0 | 1.62 Other | | 0.0178 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535232 ave 535232 max 535232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535232 Ave neighs/atom = 133.808 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.678202971729, Press = 0.196385118356299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17513.189 -17513.189 -17653.047 -17653.047 270.56507 270.56507 44134.376 44134.376 -248.01244 -248.01244 17000 -17510.448 -17510.448 -17651.621 -17651.621 273.11042 273.11042 44108.539 44108.539 982.32151 982.32151 Loop time of 9.65321 on 1 procs for 1000 steps with 4000 atoms Performance: 8.950 ns/day, 2.681 hours/ns, 103.592 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4411 | 9.4411 | 9.4411 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038002 | 0.038002 | 0.038002 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15638 | 0.15638 | 0.15638 | 0.0 | 1.62 Other | | 0.0177 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535308 ave 535308 max 535308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535308 Ave neighs/atom = 133.827 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.769320629724, Press = -2.52683013212005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17510.448 -17510.448 -17651.621 -17651.621 273.11042 273.11042 44108.539 44108.539 982.32151 982.32151 18000 -17507.685 -17507.685 -17650.138 -17650.138 275.58505 275.58505 44077.305 44077.305 2298.0031 2298.0031 Loop time of 9.65444 on 1 procs for 1000 steps with 4000 atoms Performance: 8.949 ns/day, 2.682 hours/ns, 103.579 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4412 | 9.4412 | 9.4412 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037597 | 0.037597 | 0.037597 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15758 | 0.15758 | 0.15758 | 0.0 | 1.63 Other | | 0.01803 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535286 ave 535286 max 535286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535286 Ave neighs/atom = 133.821 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.826550253316, Press = -1.0319442306774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17507.685 -17507.685 -17650.138 -17650.138 275.58505 275.58505 44077.305 44077.305 2298.0031 2298.0031 19000 -17513.369 -17513.369 -17656.042 -17656.042 276.01021 276.01021 44099.279 44099.279 782.48274 782.48274 Loop time of 9.27364 on 1 procs for 1000 steps with 4000 atoms Performance: 9.317 ns/day, 2.576 hours/ns, 107.833 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0672 | 9.0672 | 9.0672 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036581 | 0.036581 | 0.036581 | 0.0 | 0.39 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.15256 | 0.15256 | 0.15256 | 0.0 | 1.65 Other | | 0.01724 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535290 ave 535290 max 535290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535290 Ave neighs/atom = 133.822 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.971476851226, Press = 2.29605203808157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17513.369 -17513.369 -17656.042 -17656.042 276.01021 276.01021 44099.279 44099.279 782.48274 782.48274 20000 -17508.572 -17508.572 -17651.623 -17651.623 276.74285 276.74285 44113.473 44113.473 884.53289 884.53289 Loop time of 9.49468 on 1 procs for 1000 steps with 4000 atoms Performance: 9.100 ns/day, 2.637 hours/ns, 105.322 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2849 | 9.2849 | 9.2849 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037274 | 0.037274 | 0.037274 | 0.0 | 0.39 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.15502 | 0.15502 | 0.15502 | 0.0 | 1.63 Other | | 0.0175 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535354 ave 535354 max 535354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535354 Ave neighs/atom = 133.839 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.056781238576, Press = 4.03152553860514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17508.572 -17508.572 -17651.623 -17651.623 276.74285 276.74285 44113.473 44113.473 884.53289 884.53289 21000 -17513.76 -17513.76 -17655.094 -17655.094 273.41958 273.41958 44098.785 44098.785 968.93586 968.93586 Loop time of 9.64949 on 1 procs for 1000 steps with 4000 atoms Performance: 8.954 ns/day, 2.680 hours/ns, 103.632 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4373 | 9.4373 | 9.4373 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037823 | 0.037823 | 0.037823 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1566 | 0.1566 | 0.1566 | 0.0 | 1.62 Other | | 0.01778 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535114 ave 535114 max 535114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535114 Ave neighs/atom = 133.779 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.127005772874, Press = 5.29979842723859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17513.76 -17513.76 -17655.094 -17655.094 273.41958 273.41958 44098.785 44098.785 968.93586 968.93586 22000 -17511.642 -17511.642 -17654.49 -17654.49 276.34901 276.34901 44124.831 44124.831 10.259629 10.259629 Loop time of 8.63231 on 1 procs for 1000 steps with 4000 atoms Performance: 10.009 ns/day, 2.398 hours/ns, 115.844 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4348 | 8.4348 | 8.4348 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035015 | 0.035015 | 0.035015 | 0.0 | 0.41 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14622 | 0.14622 | 0.14622 | 0.0 | 1.69 Other | | 0.01624 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535284 ave 535284 max 535284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535284 Ave neighs/atom = 133.821 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.168324738852, Press = 6.25569354651406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17511.642 -17511.642 -17654.49 -17654.49 276.34901 276.34901 44124.831 44124.831 10.259629 10.259629 23000 -17516.305 -17516.305 -17656.273 -17656.273 270.77793 270.77793 44147.75 44147.75 -1112.0837 -1112.0837 Loop time of 8.86043 on 1 procs for 1000 steps with 4000 atoms Performance: 9.751 ns/day, 2.461 hours/ns, 112.861 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6616 | 8.6616 | 8.6616 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034927 | 0.034927 | 0.034927 | 0.0 | 0.39 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14744 | 0.14744 | 0.14744 | 0.0 | 1.66 Other | | 0.01645 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535172 ave 535172 max 535172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535172 Ave neighs/atom = 133.793 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.079371516091, Press = 6.78654254743626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17516.305 -17516.305 -17656.273 -17656.273 270.77793 270.77793 44147.75 44147.75 -1112.0837 -1112.0837 24000 -17514.901 -17514.901 -17653.35 -17653.35 267.83988 267.83988 44139.258 44139.258 -515.16452 -515.16452 Loop time of 8.88539 on 1 procs for 1000 steps with 4000 atoms Performance: 9.724 ns/day, 2.468 hours/ns, 112.544 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6853 | 8.6853 | 8.6853 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035408 | 0.035408 | 0.035408 | 0.0 | 0.40 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14825 | 0.14825 | 0.14825 | 0.0 | 1.67 Other | | 0.0164 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535214 ave 535214 max 535214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535214 Ave neighs/atom = 133.804 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.053418270114, Press = 4.87742080872714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17514.901 -17514.901 -17653.35 -17653.35 267.83988 267.83988 44139.258 44139.258 -515.16452 -515.16452 25000 -17506.441 -17506.441 -17650.31 -17650.31 278.32578 278.32578 44149.991 44149.991 -380.42723 -380.42723 Loop time of 8.67775 on 1 procs for 1000 steps with 4000 atoms Performance: 9.956 ns/day, 2.410 hours/ns, 115.237 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4805 | 8.4805 | 8.4805 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034837 | 0.034837 | 0.034837 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14617 | 0.14617 | 0.14617 | 0.0 | 1.68 Other | | 0.01621 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535300 ave 535300 max 535300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535300 Ave neighs/atom = 133.825 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.099502836431, Press = 3.17755199611034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17506.441 -17506.441 -17650.31 -17650.31 278.32578 278.32578 44149.991 44149.991 -380.42723 -380.42723 26000 -17511.623 -17511.623 -17651.771 -17651.771 271.12515 271.12515 44147.974 44147.974 -613.10822 -613.10822 Loop time of 9.34611 on 1 procs for 1000 steps with 4000 atoms Performance: 9.244 ns/day, 2.596 hours/ns, 106.996 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.14 | 9.14 | 9.14 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036458 | 0.036458 | 0.036458 | 0.0 | 0.39 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1524 | 0.1524 | 0.1524 | 0.0 | 1.63 Other | | 0.0172 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535188 ave 535188 max 535188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535188 Ave neighs/atom = 133.797 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.143227506747, Press = 4.18310769587233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17511.623 -17511.623 -17651.771 -17651.771 271.12515 271.12515 44147.974 44147.974 -613.10822 -613.10822 27000 -17515.627 -17515.627 -17654.636 -17654.636 268.92364 268.92364 44167.2 44167.2 -1721.8716 -1721.8716 Loop time of 9.00443 on 1 procs for 1000 steps with 4000 atoms Performance: 9.595 ns/day, 2.501 hours/ns, 111.056 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8021 | 8.8021 | 8.8021 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035632 | 0.035632 | 0.035632 | 0.0 | 0.40 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.1498 | 0.1498 | 0.1498 | 0.0 | 1.66 Other | | 0.01681 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535236 ave 535236 max 535236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535236 Ave neighs/atom = 133.809 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.137523821359, Press = 3.36731035919801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17515.627 -17515.627 -17654.636 -17654.636 268.92364 268.92364 44167.2 44167.2 -1721.8716 -1721.8716 28000 -17513.31 -17513.31 -17653.838 -17653.838 271.86224 271.86224 44155.548 44155.548 -1179.9423 -1179.9423 Loop time of 8.87006 on 1 procs for 1000 steps with 4000 atoms Performance: 9.741 ns/day, 2.464 hours/ns, 112.739 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6691 | 8.6691 | 8.6691 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035447 | 0.035447 | 0.035447 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14884 | 0.14884 | 0.14884 | 0.0 | 1.68 Other | | 0.01661 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535176 ave 535176 max 535176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535176 Ave neighs/atom = 133.794 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.046728916656, Press = 2.93604625020123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17513.31 -17513.31 -17653.838 -17653.838 271.86224 271.86224 44155.548 44155.548 -1179.9423 -1179.9423 29000 -17511.876 -17511.876 -17654.146 -17654.146 275.23078 275.23078 44144.354 44144.354 -682.31992 -682.31992 Loop time of 9.20882 on 1 procs for 1000 steps with 4000 atoms Performance: 9.382 ns/day, 2.558 hours/ns, 108.592 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0043 | 9.0043 | 9.0043 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035817 | 0.035817 | 0.035817 | 0.0 | 0.39 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.1517 | 0.1517 | 0.1517 | 0.0 | 1.65 Other | | 0.01694 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535258 ave 535258 max 535258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535258 Ave neighs/atom = 133.815 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.072206752235, Press = 1.92478985519851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17511.876 -17511.876 -17654.146 -17654.146 275.23078 275.23078 44144.354 44144.354 -682.31992 -682.31992 30000 -17511.727 -17511.727 -17653.688 -17653.688 274.63313 274.63313 44153.179 44153.179 -918.30683 -918.30683 Loop time of 8.68738 on 1 procs for 1000 steps with 4000 atoms Performance: 9.945 ns/day, 2.413 hours/ns, 115.110 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4911 | 8.4911 | 8.4911 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034239 | 0.034239 | 0.034239 | 0.0 | 0.39 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14597 | 0.14597 | 0.14597 | 0.0 | 1.68 Other | | 0.016 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535266 ave 535266 max 535266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535266 Ave neighs/atom = 133.816 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.064049737605, Press = 1.568566734384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17511.727 -17511.727 -17653.688 -17653.688 274.63313 274.63313 44153.179 44153.179 -918.30683 -918.30683 31000 -17510.707 -17510.707 -17652.152 -17652.152 273.63437 273.63437 44149.585 44149.585 -705.88878 -705.88878 Loop time of 8.44424 on 1 procs for 1000 steps with 4000 atoms Performance: 10.232 ns/day, 2.346 hours/ns, 118.424 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2505 | 8.2505 | 8.2505 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033997 | 0.033997 | 0.033997 | 0.0 | 0.40 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14391 | 0.14391 | 0.14391 | 0.0 | 1.70 Other | | 0.0158 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535164 ave 535164 max 535164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535164 Ave neighs/atom = 133.791 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.087868368951, Press = 0.796900355194344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17510.707 -17510.707 -17652.152 -17652.152 273.63437 273.63437 44149.585 44149.585 -705.88878 -705.88878 32000 -17513.724 -17513.724 -17655.201 -17655.201 273.69864 273.69864 44124.205 44124.205 -95.686751 -95.686751 Loop time of 8.54683 on 1 procs for 1000 steps with 4000 atoms Performance: 10.109 ns/day, 2.374 hours/ns, 117.002 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3519 | 8.3519 | 8.3519 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034077 | 0.034077 | 0.034077 | 0.0 | 0.40 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.14491 | 0.14491 | 0.14491 | 0.0 | 1.70 Other | | 0.01597 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535234 ave 535234 max 535234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535234 Ave neighs/atom = 133.809 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.035469813081, Press = -1.65004686667057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17513.724 -17513.724 -17655.201 -17655.201 273.69864 273.69864 44124.205 44124.205 -95.686751 -95.686751 33000 -17513.639 -17513.639 -17654.532 -17654.532 272.56682 272.56682 44079.182 44079.182 1749.9044 1749.9044 Loop time of 8.88981 on 1 procs for 1000 steps with 4000 atoms Performance: 9.719 ns/day, 2.469 hours/ns, 112.488 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.688 | 8.688 | 8.688 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034977 | 0.034977 | 0.034977 | 0.0 | 0.39 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.15039 | 0.15039 | 0.15039 | 0.0 | 1.69 Other | | 0.0164 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535312 ave 535312 max 535312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535312 Ave neighs/atom = 133.828 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.013873111002, Press = -0.391285161416965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17513.639 -17513.639 -17654.532 -17654.532 272.56682 272.56682 44079.182 44079.182 1749.9044 1749.9044 34000 -17507.512 -17507.512 -17651.285 -17651.285 278.13835 278.13835 44097.605 44097.605 1399.3351 1399.3351 Loop time of 8.57481 on 1 procs for 1000 steps with 4000 atoms Performance: 10.076 ns/day, 2.382 hours/ns, 116.621 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3796 | 8.3796 | 8.3796 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034158 | 0.034158 | 0.034158 | 0.0 | 0.40 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14493 | 0.14493 | 0.14493 | 0.0 | 1.69 Other | | 0.01607 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535388 ave 535388 max 535388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535388 Ave neighs/atom = 133.847 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.994340932908, Press = 1.31693583538876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17507.512 -17507.512 -17651.285 -17651.285 278.13835 278.13835 44097.605 44097.605 1399.3351 1399.3351 35000 -17512.935 -17512.935 -17655.857 -17655.857 276.49254 276.49254 44091.386 44091.386 1144.7865 1144.7865 Loop time of 8.24505 on 1 procs for 1000 steps with 4000 atoms Performance: 10.479 ns/day, 2.290 hours/ns, 121.285 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0542 | 8.0542 | 8.0542 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03318 | 0.03318 | 0.03318 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14211 | 0.14211 | 0.14211 | 0.0 | 1.72 Other | | 0.01555 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535348 ave 535348 max 535348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535348 Ave neighs/atom = 133.837 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.027404354853, Press = 2.55600022227745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17512.935 -17512.935 -17655.857 -17655.857 276.49254 276.49254 44091.386 44091.386 1144.7865 1144.7865 36000 -17511.533 -17511.533 -17652.276 -17652.276 272.27718 272.27718 44110.144 44110.144 770.30442 770.30442 Loop time of 8.69062 on 1 procs for 1000 steps with 4000 atoms Performance: 9.942 ns/day, 2.414 hours/ns, 115.067 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4948 | 8.4948 | 8.4948 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03427 | 0.03427 | 0.03427 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14533 | 0.14533 | 0.14533 | 0.0 | 1.67 Other | | 0.01619 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535408 ave 535408 max 535408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535408 Ave neighs/atom = 133.852 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.060974586719, Press = 2.26982189124924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17511.533 -17511.533 -17652.276 -17652.276 272.27718 272.27718 44110.144 44110.144 770.30442 770.30442 37000 -17509.074 -17509.074 -17652.527 -17652.527 277.51972 277.51972 44117.619 44117.619 525.2284 525.2284 Loop time of 8.65548 on 1 procs for 1000 steps with 4000 atoms Performance: 9.982 ns/day, 2.404 hours/ns, 115.534 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4559 | 8.4559 | 8.4559 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035209 | 0.035209 | 0.035209 | 0.0 | 0.41 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14811 | 0.14811 | 0.14811 | 0.0 | 1.71 Other | | 0.01622 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535288 ave 535288 max 535288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535288 Ave neighs/atom = 133.822 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.082196479202, Press = 2.34561841278432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17509.074 -17509.074 -17652.527 -17652.527 277.51972 277.51972 44117.619 44117.619 525.2284 525.2284 38000 -17514.423 -17514.423 -17656.657 -17656.657 275.16085 275.16085 44096.422 44096.422 824.37468 824.37468 Loop time of 8.42752 on 1 procs for 1000 steps with 4000 atoms Performance: 10.252 ns/day, 2.341 hours/ns, 118.659 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2326 | 8.2326 | 8.2326 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034365 | 0.034365 | 0.034365 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1445 | 0.1445 | 0.1445 | 0.0 | 1.71 Other | | 0.01607 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535300 ave 535300 max 535300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535300 Ave neighs/atom = 133.825 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.1353446785, Press = 3.11566012644462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17514.423 -17514.423 -17656.657 -17656.657 275.16085 275.16085 44096.422 44096.422 824.37468 824.37468 39000 -17510.685 -17510.685 -17652.642 -17652.642 274.62428 274.62428 44124.49 44124.49 239.34951 239.34951 Loop time of 8.62771 on 1 procs for 1000 steps with 4000 atoms Performance: 10.014 ns/day, 2.397 hours/ns, 115.906 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4313 | 8.4313 | 8.4313 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034453 | 0.034453 | 0.034453 | 0.0 | 0.40 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 0.14598 | 0.14598 | 0.14598 | 0.0 | 1.69 Other | | 0.01595 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535400 ave 535400 max 535400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535400 Ave neighs/atom = 133.85 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.169807899426, Press = 3.59028729302808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17510.685 -17510.685 -17652.642 -17652.642 274.62428 274.62428 44124.49 44124.49 239.34951 239.34951 40000 -17513.722 -17513.722 -17656.524 -17656.524 276.25968 276.25968 44111.275 44111.275 280.47998 280.47998 Loop time of 8.60679 on 1 procs for 1000 steps with 4000 atoms Performance: 10.039 ns/day, 2.391 hours/ns, 116.187 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4111 | 8.4111 | 8.4111 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034244 | 0.034244 | 0.034244 | 0.0 | 0.40 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14543 | 0.14543 | 0.14543 | 0.0 | 1.69 Other | | 0.01599 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535180 ave 535180 max 535180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535180 Ave neighs/atom = 133.795 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.21201290832, Press = 2.840486769863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17513.722 -17513.722 -17656.524 -17656.524 276.25968 276.25968 44111.275 44111.275 280.47998 280.47998 41000 -17507.544 -17507.544 -17649.036 -17649.036 273.72506 273.72506 44142.155 44142.155 -35.845824 -35.845824 Loop time of 8.26767 on 1 procs for 1000 steps with 4000 atoms Performance: 10.450 ns/day, 2.297 hours/ns, 120.953 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0762 | 8.0762 | 8.0762 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033334 | 0.033334 | 0.033334 | 0.0 | 0.40 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14249 | 0.14249 | 0.14249 | 0.0 | 1.72 Other | | 0.01561 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535314 ave 535314 max 535314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535314 Ave neighs/atom = 133.828 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.225341044827, Press = 2.60568517258095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17507.544 -17507.544 -17649.036 -17649.036 273.72506 273.72506 44142.155 44142.155 -35.845824 -35.845824 42000 -17512.46 -17512.46 -17655.227 -17655.227 276.19229 276.19229 44140.288 44140.288 -714.62881 -714.62881 Loop time of 8.82725 on 1 procs for 1000 steps with 4000 atoms Performance: 9.788 ns/day, 2.452 hours/ns, 113.286 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6282 | 8.6282 | 8.6282 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034848 | 0.034848 | 0.034848 | 0.0 | 0.39 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14779 | 0.14779 | 0.14779 | 0.0 | 1.67 Other | | 0.01635 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535076 ave 535076 max 535076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535076 Ave neighs/atom = 133.769 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.289846339597, Press = 1.76976964317008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17512.46 -17512.46 -17655.227 -17655.227 276.19229 276.19229 44140.288 44140.288 -714.62881 -714.62881 43000 -17513.438 -17513.438 -17654.832 -17654.832 273.53695 273.53695 44139.642 44139.642 -663.82784 -663.82784 Loop time of 9.08465 on 1 procs for 1000 steps with 4000 atoms Performance: 9.511 ns/day, 2.524 hours/ns, 110.076 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8805 | 8.8805 | 8.8805 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036073 | 0.036073 | 0.036073 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15104 | 0.15104 | 0.15104 | 0.0 | 1.66 Other | | 0.01706 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535302 ave 535302 max 535302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535302 Ave neighs/atom = 133.826 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.292418926927, Press = 1.56576199919813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17513.438 -17513.438 -17654.832 -17654.832 273.53695 273.53695 44139.642 44139.642 -663.82784 -663.82784 44000 -17509.735 -17509.735 -17653.225 -17653.225 277.59129 277.59129 44163.151 44163.151 -1329.2093 -1329.2093 Loop time of 9.11438 on 1 procs for 1000 steps with 4000 atoms Performance: 9.480 ns/day, 2.532 hours/ns, 109.717 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9086 | 8.9086 | 8.9086 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03639 | 0.03639 | 0.03639 | 0.0 | 0.40 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.15239 | 0.15239 | 0.15239 | 0.0 | 1.67 Other | | 0.01695 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535290 ave 535290 max 535290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535290 Ave neighs/atom = 133.822 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.301261605536, Press = 0.915844294501057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17509.735 -17509.735 -17653.225 -17653.225 277.59129 277.59129 44163.151 44163.151 -1329.2093 -1329.2093 45000 -17516.513 -17516.513 -17652.417 -17652.417 262.91606 262.91606 44166.943 44166.943 -1525.655 -1525.655 Loop time of 8.79703 on 1 procs for 1000 steps with 4000 atoms Performance: 9.821 ns/day, 2.444 hours/ns, 113.675 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5969 | 8.5969 | 8.5969 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035945 | 0.035945 | 0.035945 | 0.0 | 0.41 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14789 | 0.14789 | 0.14789 | 0.0 | 1.68 Other | | 0.01629 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535228 ave 535228 max 535228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535228 Ave neighs/atom = 133.807 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 44128.0457923818 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0