# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.666074258089072*${_u_distance} variable latticeconst_converted equal 5.666074258089072*1 lattice fcc ${latticeconst_converted} lattice fcc 5.66607425808907 Lattice spacing in x,y,z = 5.66607 5.66607 5.66607 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (56.6607 56.6607 56.6607) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000455141 secs variable mass_converted equal 232.0381*${_u_mass} variable mass_converted equal 232.0381*1 # specify which KIM Model to use pair_style kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 pair_coeff * * Th mass 1 ${mass_converted} mass 1 232.0381 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 181905.900235895 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 181905.900235895/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 181905.900235895/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 181905.900235895/(1*1*${_u_distance}) variable V0_metal equal 181905.900235895/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 181905.900235895*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 181905.900235895 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 18.26 | 18.26 | 18.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -76883.253 -76883.253 -77024.448 -77024.448 273.15 273.15 181905.9 181905.9 829.18907 829.18907 1000 -76735.69 -76735.69 -76881.881 -76881.881 282.81547 282.81547 182041.48 182041.48 3340.2939 3340.2939 Loop time of 54.7039 on 1 procs for 1000 steps with 4000 atoms Performance: 1.579 ns/day, 15.196 hours/ns, 18.280 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.036 | 54.036 | 54.036 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31235 | 0.31235 | 0.31235 | 0.0 | 0.57 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.30958 | 0.30958 | 0.30958 | 0.0 | 0.57 Other | | 0.04587 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 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: 3.16e+06 ave 3.16e+06 max 3.16e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3160000 Ave neighs/atom = 790 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.26 | 18.26 | 18.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -76735.69 -76735.69 -76881.881 -76881.881 282.81547 282.81547 182041.48 182041.48 3340.2939 3340.2939 2000 -76742.405 -76742.405 -76883.821 -76883.821 273.57873 273.57873 182254.01 182254.01 -3194.5151 -3194.5151 Loop time of 56.0389 on 1 procs for 1000 steps with 4000 atoms Performance: 1.542 ns/day, 15.566 hours/ns, 17.845 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.264 | 55.264 | 55.264 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32142 | 0.32142 | 0.32142 | 0.0 | 0.57 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.40786 | 0.40786 | 0.40786 | 0.0 | 0.73 Other | | 0.04588 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15959e+06 ave 3.15959e+06 max 3.15959e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159586 Ave neighs/atom = 789.896 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -76742.405 -76742.405 -76883.821 -76883.821 273.57873 273.57873 182254.01 182254.01 -3194.5151 -3194.5151 3000 -76743.053 -76743.053 -76883.173 -76883.173 271.07121 271.07121 182142.03 182142.03 213.78179 213.78179 Loop time of 59.9041 on 1 procs for 1000 steps with 4000 atoms Performance: 1.442 ns/day, 16.640 hours/ns, 16.693 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.179 | 59.179 | 59.179 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18171 | 0.18171 | 0.18171 | 0.0 | 0.30 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.45782 | 0.45782 | 0.45782 | 0.0 | 0.76 Other | | 0.08601 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15942e+06 ave 3.15942e+06 max 3.15942e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159420 Ave neighs/atom = 789.855 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -76743.053 -76743.053 -76883.173 -76883.173 271.07121 271.07121 182142.03 182142.03 213.78179 213.78179 4000 -76739.168 -76739.168 -76878.266 -76878.266 269.09482 269.09482 182164.96 182164.96 -263.46253 -263.46253 Loop time of 56.1052 on 1 procs for 1000 steps with 4000 atoms Performance: 1.540 ns/day, 15.585 hours/ns, 17.824 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.598 | 55.598 | 55.598 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20026 | 0.20026 | 0.20026 | 0.0 | 0.36 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.26104 | 0.26104 | 0.26104 | 0.0 | 0.47 Other | | 0.04569 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15956e+06 ave 3.15956e+06 max 3.15956e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159560 Ave neighs/atom = 789.89 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -76739.168 -76739.168 -76878.266 -76878.266 269.09482 269.09482 182164.96 182164.96 -263.46253 -263.46253 5000 -76744.043 -76744.043 -76886.804 -76886.804 276.18062 276.18062 182068.73 182068.73 2296.5501 2296.5501 Loop time of 54.8842 on 1 procs for 1000 steps with 4000 atoms Performance: 1.574 ns/day, 15.246 hours/ns, 18.220 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.111 | 54.111 | 54.111 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27217 | 0.27217 | 0.27217 | 0.0 | 0.50 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.45459 | 0.45459 | 0.45459 | 0.0 | 0.83 Other | | 0.04595 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15944e+06 ave 3.15944e+06 max 3.15944e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159442 Ave neighs/atom = 789.861 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 270.159348324791, Press = 201.605197040882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -76744.043 -76744.043 -76886.804 -76886.804 276.18062 276.18062 182068.73 182068.73 2296.5501 2296.5501 6000 -76739.045 -76739.045 -76876.472 -76876.472 265.86256 265.86256 182183.11 182183.11 -727.83146 -727.83146 Loop time of 56.6885 on 1 procs for 1000 steps with 4000 atoms Performance: 1.524 ns/day, 15.747 hours/ns, 17.640 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.948 | 55.948 | 55.948 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3019 | 0.3019 | 0.3019 | 0.0 | 0.53 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36258 | 0.36258 | 0.36258 | 0.0 | 0.64 Other | | 0.07606 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15973e+06 ave 3.15973e+06 max 3.15973e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159730 Ave neighs/atom = 789.933 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.982150279937, Press = 2.29506190690023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -76739.045 -76739.045 -76876.472 -76876.472 265.86256 265.86256 182183.11 182183.11 -727.83146 -727.83146 7000 -76743.743 -76743.743 -76881.295 -76881.295 266.10391 266.10391 182255.96 182255.96 -3144.1407 -3144.1407 Loop time of 54.6385 on 1 procs for 1000 steps with 4000 atoms Performance: 1.581 ns/day, 15.177 hours/ns, 18.302 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.948 | 53.948 | 53.948 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24135 | 0.24135 | 0.24135 | 0.0 | 0.44 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38336 | 0.38336 | 0.38336 | 0.0 | 0.70 Other | | 0.06592 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15948e+06 ave 3.15948e+06 max 3.15948e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159482 Ave neighs/atom = 789.87 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.877081099335, Press = -3.95501711976991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -76743.743 -76743.743 -76881.295 -76881.295 266.10391 266.10391 182255.96 182255.96 -3144.1407 -3144.1407 8000 -76741.678 -76741.678 -76887.162 -76887.162 281.44915 281.44915 182132.12 182132.12 364.31474 364.31474 Loop time of 53.4289 on 1 procs for 1000 steps with 4000 atoms Performance: 1.617 ns/day, 14.841 hours/ns, 18.716 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.79 | 52.79 | 52.79 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1814 | 0.1814 | 0.1814 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3012 | 0.3012 | 0.3012 | 0.0 | 0.56 Other | | 0.1558 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15941e+06 ave 3.15941e+06 max 3.15941e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159414 Ave neighs/atom = 789.854 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.9522187314, Press = 1.48717484068037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -76741.678 -76741.678 -76887.162 -76887.162 281.44915 281.44915 182132.12 182132.12 364.31474 364.31474 9000 -76742.682 -76742.682 -76886.573 -76886.573 278.36798 278.36798 182082.86 182082.86 1864.9672 1864.9672 Loop time of 52.9755 on 1 procs for 1000 steps with 4000 atoms Performance: 1.631 ns/day, 14.715 hours/ns, 18.877 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.368 | 52.368 | 52.368 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16207 | 0.16207 | 0.16207 | 0.0 | 0.31 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.38909 | 0.38909 | 0.38909 | 0.0 | 0.73 Other | | 0.05585 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15959e+06 ave 3.15959e+06 max 3.15959e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159594 Ave neighs/atom = 789.899 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.555375666875, Press = 2.70324274539493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -76742.682 -76742.682 -76886.573 -76886.573 278.36798 278.36798 182082.86 182082.86 1864.9672 1864.9672 10000 -76738.202 -76738.202 -76878.297 -76878.297 271.02347 271.02347 182185.26 182185.26 -865.11503 -865.11503 Loop time of 53.0668 on 1 procs for 1000 steps with 4000 atoms Performance: 1.628 ns/day, 14.741 hours/ns, 18.844 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.38 | 52.38 | 52.38 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30229 | 0.30229 | 0.30229 | 0.0 | 0.57 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31793 | 0.31793 | 0.31793 | 0.0 | 0.60 Other | | 0.06616 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1596e+06 ave 3.1596e+06 max 3.1596e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159598 Ave neighs/atom = 789.899 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.657959054437, Press = 0.77041766177489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -76738.202 -76738.202 -76878.297 -76878.297 271.02347 271.02347 182185.26 182185.26 -865.11503 -865.11503 11000 -76742.874 -76742.874 -76887.711 -76887.711 280.19863 280.19863 182125.52 182125.52 532.94901 532.94901 Loop time of 54.3151 on 1 procs for 1000 steps with 4000 atoms Performance: 1.591 ns/day, 15.088 hours/ns, 18.411 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.504 | 53.504 | 53.504 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32215 | 0.32215 | 0.32215 | 0.0 | 0.59 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.46298 | 0.46298 | 0.46298 | 0.0 | 0.85 Other | | 0.0262 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15951e+06 ave 3.15951e+06 max 3.15951e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159508 Ave neighs/atom = 789.877 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.876840270611, Press = 0.537316641000147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -76742.874 -76742.874 -76887.711 -76887.711 280.19863 280.19863 182125.52 182125.52 532.94901 532.94901 12000 -76742.261 -76742.261 -76880.084 -76880.084 266.62741 266.62741 182125.78 182125.78 846.55171 846.55171 Loop time of 53.3737 on 1 procs for 1000 steps with 4000 atoms Performance: 1.619 ns/day, 14.826 hours/ns, 18.736 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.614 | 52.614 | 52.614 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24042 | 0.24042 | 0.24042 | 0.0 | 0.45 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.47397 | 0.47397 | 0.47397 | 0.0 | 0.89 Other | | 0.04576 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15965e+06 ave 3.15965e+06 max 3.15965e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159646 Ave neighs/atom = 789.912 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.192957917341, Press = 1.29255760308401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -76742.261 -76742.261 -76880.084 -76880.084 266.62741 266.62741 182125.78 182125.78 846.55171 846.55171 13000 -76738.946 -76738.946 -76881.639 -76881.639 276.05035 276.05035 182145.06 182145.06 223.89971 223.89971 Loop time of 52.0719 on 1 procs for 1000 steps with 4000 atoms Performance: 1.659 ns/day, 14.464 hours/ns, 19.204 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.465 | 51.465 | 51.465 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24355 | 0.24355 | 0.24355 | 0.0 | 0.47 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29738 | 0.29738 | 0.29738 | 0.0 | 0.57 Other | | 0.06608 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15949e+06 ave 3.15949e+06 max 3.15949e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159492 Ave neighs/atom = 789.873 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.145012615735, Press = 1.48298330440189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -76738.946 -76738.946 -76881.639 -76881.639 276.05035 276.05035 182145.06 182145.06 223.89971 223.89971 14000 -76741.981 -76741.981 -76877.589 -76877.589 262.34197 262.34197 182112.63 182112.63 1328.6646 1328.6646 Loop time of 54.6261 on 1 procs for 1000 steps with 4000 atoms Performance: 1.582 ns/day, 15.174 hours/ns, 18.306 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.892 | 53.892 | 53.892 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22168 | 0.22168 | 0.22168 | 0.0 | 0.41 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.44638 | 0.44638 | 0.44638 | 0.0 | 0.82 Other | | 0.06589 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15957e+06 ave 3.15957e+06 max 3.15957e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159570 Ave neighs/atom = 789.893 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.198978071441, Press = -1.05290283701899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -76741.981 -76741.981 -76877.589 -76877.589 262.34197 262.34197 182112.63 182112.63 1328.6646 1328.6646 15000 -76737.521 -76737.521 -76881.459 -76881.459 278.45933 278.45933 182176.96 182176.96 -720.52346 -720.52346 Loop time of 51.8582 on 1 procs for 1000 steps with 4000 atoms Performance: 1.666 ns/day, 14.405 hours/ns, 19.283 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.015 | 51.015 | 51.015 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31189 | 0.31189 | 0.31189 | 0.0 | 0.60 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44484 | 0.44484 | 0.44484 | 0.0 | 0.86 Other | | 0.08602 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15953e+06 ave 3.15953e+06 max 3.15953e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159526 Ave neighs/atom = 789.881 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.339200883085, Press = 1.78890668726892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -76737.521 -76737.521 -76881.459 -76881.459 278.45933 278.45933 182176.96 182176.96 -720.52346 -720.52346 16000 -76745.205 -76745.205 -76883.067 -76883.067 266.70359 266.70359 182137.2 182137.2 354.449 354.449 Loop time of 51.7058 on 1 procs for 1000 steps with 4000 atoms Performance: 1.671 ns/day, 14.363 hours/ns, 19.340 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.935 | 50.935 | 50.935 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32226 | 0.32226 | 0.32226 | 0.0 | 0.62 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38267 | 0.38267 | 0.38267 | 0.0 | 0.74 Other | | 0.06601 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15951e+06 ave 3.15951e+06 max 3.15951e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159514 Ave neighs/atom = 789.879 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.305932255445, Press = 0.782655847083766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -76745.205 -76745.205 -76883.067 -76883.067 266.70359 266.70359 182137.2 182137.2 354.449 354.449 17000 -76738.532 -76738.532 -76881.163 -76881.163 275.92874 275.92874 182164.88 182164.88 -357.59461 -357.59461 Loop time of 50.7049 on 1 procs for 1000 steps with 4000 atoms Performance: 1.704 ns/day, 14.085 hours/ns, 19.722 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.997 | 49.997 | 49.997 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24194 | 0.24194 | 0.24194 | 0.0 | 0.48 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38243 | 0.38243 | 0.38243 | 0.0 | 0.75 Other | | 0.08385 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15956e+06 ave 3.15956e+06 max 3.15956e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159556 Ave neighs/atom = 789.889 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.32674960781, Press = 0.480935663818982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -76738.532 -76738.532 -76881.163 -76881.163 275.92874 275.92874 182164.88 182164.88 -357.59461 -357.59461 18000 -76742.485 -76742.485 -76883.547 -76883.547 272.89527 272.89527 182190.43 182190.43 -1249.9256 -1249.9256 Loop time of 49.9732 on 1 procs for 1000 steps with 4000 atoms Performance: 1.729 ns/day, 13.881 hours/ns, 20.011 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.352 | 49.352 | 49.352 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20247 | 0.20247 | 0.20247 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35285 | 0.35285 | 0.35285 | 0.0 | 0.71 Other | | 0.06595 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15952e+06 ave 3.15952e+06 max 3.15952e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159518 Ave neighs/atom = 789.88 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.39438684137, Press = 0.75419942533509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -76742.485 -76742.485 -76883.547 -76883.547 272.89527 272.89527 182190.43 182190.43 -1249.9256 -1249.9256 19000 -76742.881 -76742.881 -76887.786 -76887.786 280.32721 280.32721 182104.64 182104.64 1168.2051 1168.2051 Loop time of 51.238 on 1 procs for 1000 steps with 4000 atoms Performance: 1.686 ns/day, 14.233 hours/ns, 19.517 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.596 | 50.596 | 50.596 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2022 | 0.2022 | 0.2022 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35379 | 0.35379 | 0.35379 | 0.0 | 0.69 Other | | 0.08631 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15941e+06 ave 3.15941e+06 max 3.15941e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159410 Ave neighs/atom = 789.852 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.407470371923, Press = 0.448007541233453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -76742.881 -76742.881 -76887.786 -76887.786 280.32721 280.32721 182104.64 182104.64 1168.2051 1168.2051 20000 -76737.978 -76737.978 -76885.089 -76885.089 284.59656 284.59656 182157.81 182157.81 -302.32849 -302.32849 Loop time of 51.3276 on 1 procs for 1000 steps with 4000 atoms Performance: 1.683 ns/day, 14.258 hours/ns, 19.483 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.648 | 50.648 | 50.648 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20156 | 0.20156 | 0.20156 | 0.0 | 0.39 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.45235 | 0.45235 | 0.45235 | 0.0 | 0.88 Other | | 0.02583 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15979e+06 ave 3.15979e+06 max 3.15979e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159794 Ave neighs/atom = 789.948 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.480237781988, Press = 0.255193723474064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -76737.978 -76737.978 -76885.089 -76885.089 284.59656 284.59656 182157.81 182157.81 -302.32849 -302.32849 21000 -76739.758 -76739.758 -76880.257 -76880.257 271.80331 271.80331 182129.81 182129.81 722.91934 722.91934 Loop time of 54.5363 on 1 procs for 1000 steps with 4000 atoms Performance: 1.584 ns/day, 15.149 hours/ns, 18.336 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.846 | 53.846 | 53.846 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26214 | 0.26214 | 0.26214 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39205 | 0.39205 | 0.39205 | 0.0 | 0.72 Other | | 0.03603 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15959e+06 ave 3.15959e+06 max 3.15959e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159588 Ave neighs/atom = 789.897 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.465403155389, Press = 1.29749094600006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -76739.758 -76739.758 -76880.257 -76880.257 271.80331 271.80331 182129.81 182129.81 722.91934 722.91934 22000 -76744.506 -76744.506 -76882.197 -76882.197 266.37282 266.37282 182164.68 182164.68 -441.82868 -441.82868 Loop time of 60.7473 on 1 procs for 1000 steps with 4000 atoms Performance: 1.422 ns/day, 16.874 hours/ns, 16.462 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.106 | 60.106 | 60.106 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18341 | 0.18341 | 0.18341 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39171 | 0.39171 | 0.39171 | 0.0 | 0.64 Other | | 0.06592 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15957e+06 ave 3.15957e+06 max 3.15957e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159572 Ave neighs/atom = 789.893 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.341554732137, Press = 0.323141513657068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -76744.506 -76744.506 -76882.197 -76882.197 266.37282 266.37282 182164.68 182164.68 -441.82868 -441.82868 23000 -76741.043 -76741.043 -76883.58 -76883.58 275.74668 275.74668 182131.59 182131.59 541.68539 541.68539 Loop time of 54.6437 on 1 procs for 1000 steps with 4000 atoms Performance: 1.581 ns/day, 15.179 hours/ns, 18.300 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.819 | 53.819 | 53.819 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24518 | 0.24518 | 0.24518 | 0.0 | 0.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.51271 | 0.51271 | 0.51271 | 0.0 | 0.94 Other | | 0.06638 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15947e+06 ave 3.15947e+06 max 3.15947e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159472 Ave neighs/atom = 789.868 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.291116031757, Press = 0.525487509342013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -76741.043 -76741.043 -76883.58 -76883.58 275.74668 275.74668 182131.59 182131.59 541.68539 541.68539 24000 -76737.435 -76737.435 -76880.105 -76880.105 276.00444 276.00444 182155.7 182155.7 -32.610768 -32.610768 Loop time of 54.0726 on 1 procs for 1000 steps with 4000 atoms Performance: 1.598 ns/day, 15.020 hours/ns, 18.494 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.46 | 53.46 | 53.46 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28509 | 0.28509 | 0.28509 | 0.0 | 0.53 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26159 | 0.26159 | 0.26159 | 0.0 | 0.48 Other | | 0.06575 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15963e+06 ave 3.15963e+06 max 3.15963e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159626 Ave neighs/atom = 789.907 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.235952058886, Press = 0.332694811109073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -76737.435 -76737.435 -76880.105 -76880.105 276.00444 276.00444 182155.7 182155.7 -32.610768 -32.610768 25000 -76744.967 -76744.967 -76886.549 -76886.549 273.89915 273.89915 182145.67 182145.67 -34.56032 -34.56032 Loop time of 57.497 on 1 procs for 1000 steps with 4000 atoms Performance: 1.503 ns/day, 15.971 hours/ns, 17.392 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.906 | 56.906 | 56.906 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16111 | 0.16111 | 0.16111 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35335 | 0.35335 | 0.35335 | 0.0 | 0.61 Other | | 0.0761 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15957e+06 ave 3.15957e+06 max 3.15957e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159570 Ave neighs/atom = 789.893 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.276072944937, Press = 0.320481771878932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -76744.967 -76744.967 -76886.549 -76886.549 273.89915 273.89915 182145.67 182145.67 -34.56032 -34.56032 26000 -76741.895 -76741.895 -76883.816 -76883.816 274.55492 274.55492 182175.91 182175.91 -817.8389 -817.8389 Loop time of 57.2245 on 1 procs for 1000 steps with 4000 atoms Performance: 1.510 ns/day, 15.896 hours/ns, 17.475 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.496 | 56.496 | 56.496 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22189 | 0.22189 | 0.22189 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.46134 | 0.46134 | 0.46134 | 0.0 | 0.81 Other | | 0.04564 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15961e+06 ave 3.15961e+06 max 3.15961e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159608 Ave neighs/atom = 789.902 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.268507377094, Press = -0.467330063126618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -76741.895 -76741.895 -76883.816 -76883.816 274.55492 274.55492 182175.91 182175.91 -817.8389 -817.8389 27000 -76741.671 -76741.671 -76885.595 -76885.595 278.42941 278.42941 182131.35 182131.35 449.39422 449.39422 Loop time of 55.7098 on 1 procs for 1000 steps with 4000 atoms Performance: 1.551 ns/day, 15.475 hours/ns, 17.950 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.061 | 55.061 | 55.061 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24196 | 0.24196 | 0.24196 | 0.0 | 0.43 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32053 | 0.32053 | 0.32053 | 0.0 | 0.58 Other | | 0.08587 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15955e+06 ave 3.15955e+06 max 3.15955e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159552 Ave neighs/atom = 789.888 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.183456498866, Press = 0.803809740585738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -76741.671 -76741.671 -76885.595 -76885.595 278.42941 278.42941 182131.35 182131.35 449.39422 449.39422 28000 -76747.092 -76747.092 -76889.902 -76889.902 276.27554 276.27554 182099.33 182099.33 1213.1757 1213.1757 Loop time of 55.1978 on 1 procs for 1000 steps with 4000 atoms Performance: 1.565 ns/day, 15.333 hours/ns, 18.117 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.26 | 54.26 | 54.26 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39326 | 0.39326 | 0.39326 | 0.0 | 0.71 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.51835 | 0.51835 | 0.51835 | 0.0 | 0.94 Other | | 0.02582 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.15957e+06 ave 3.15957e+06 max 3.15957e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3159566 Ave neighs/atom = 789.891 Neighbor list builds = 0 Dangerous builds = 0 if "${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 182150.152508783 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0