# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.519999980926514*${_u_distance} variable latticeconst_converted equal 3.519999980926514*1 lattice fcc ${latticeconst_converted} lattice fcc 3.51999998092651 Lattice spacing in x,y,z = 3.52 3.52 3.52 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000409126 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style adp pair_coeff * * ./SM_477692857359_000-files/b'Ni.adp' Ni Reading potential file ./SM_477692857359_000-files/b'Ni.adp' with DATE: 2011-06-20 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 43614.2072910155 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2072910155/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2072910155/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2072910155/(1*1*${_u_distance}) variable V0_metal equal 43614.2072910155/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43614.2072910155*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43614.2072910155 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7.168 ghost atom cutoff = 7.168 binsize = 3.584, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 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 43614.207 43614.207 3457.8083 3457.8083 1000 -17507.01 -17507.01 -17652.56 -17652.56 281.577 281.577 43875.667 43875.667 490.81727 490.81727 Loop time of 39.7929 on 1 procs for 1000 steps with 4000 atoms Performance: 2.171 ns/day, 11.054 hours/ns, 25.130 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.209 | 39.209 | 39.209 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13264 | 0.13264 | 0.13264 | 0.0 | 0.33 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.4295 | 0.4295 | 0.4295 | 0.0 | 1.08 Other | | 0.02167 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 280000 ave 280000 max 280000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280000 Ave neighs/atom = 70 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17507.01 -17507.01 -17652.56 -17652.56 281.577 281.577 43875.667 43875.667 490.81727 490.81727 2000 -17517.322 -17517.322 -17655.51 -17655.51 267.33437 267.33437 43912.472 43912.472 -1295.9625 -1295.9625 Loop time of 41.404 on 1 procs for 1000 steps with 4000 atoms Performance: 2.087 ns/day, 11.501 hours/ns, 24.152 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.909 | 40.909 | 40.909 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10311 | 0.10311 | 0.10311 | 0.0 | 0.25 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.30009 | 0.30009 | 0.30009 | 0.0 | 0.72 Other | | 0.09164 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8107 ave 8107 max 8107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278846 ave 278846 max 278846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278846 Ave neighs/atom = 69.7115 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17517.322 -17517.322 -17655.51 -17655.51 267.33437 267.33437 43912.472 43912.472 -1295.9625 -1295.9625 3000 -17514.862 -17514.862 -17657.627 -17657.627 276.18875 276.18875 43896.116 43896.116 -522.64407 -522.64407 Loop time of 41.4103 on 1 procs for 1000 steps with 4000 atoms Performance: 2.086 ns/day, 11.503 hours/ns, 24.149 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.8 | 40.8 | 40.8 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11357 | 0.11357 | 0.11357 | 0.0 | 0.27 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.43499 | 0.43499 | 0.43499 | 0.0 | 1.05 Other | | 0.06169 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278853 ave 278853 max 278853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278853 Ave neighs/atom = 69.7133 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17514.862 -17514.862 -17657.627 -17657.627 276.18875 276.18875 43896.116 43896.116 -522.64407 -522.64407 4000 -17512.981 -17512.981 -17657.599 -17657.599 279.77388 279.77388 43877.495 43877.495 296.08342 296.08342 Loop time of 40.0951 on 1 procs for 1000 steps with 4000 atoms Performance: 2.155 ns/day, 11.138 hours/ns, 24.941 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.511 | 39.511 | 39.511 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15368 | 0.15368 | 0.15368 | 0.0 | 0.38 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.36895 | 0.36895 | 0.36895 | 0.0 | 0.92 Other | | 0.06181 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8110 ave 8110 max 8110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278899 ave 278899 max 278899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278899 Ave neighs/atom = 69.7248 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17512.981 -17512.981 -17657.599 -17657.599 279.77388 279.77388 43877.495 43877.495 296.08342 296.08342 5000 -17517.325 -17517.325 -17659.85 -17659.85 275.72547 275.72547 43851.329 43851.329 1217.654 1217.654 Loop time of 40.5493 on 1 procs for 1000 steps with 4000 atoms Performance: 2.131 ns/day, 11.264 hours/ns, 24.661 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.173 | 40.173 | 40.173 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073429 | 0.073429 | 0.073429 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26068 | 0.26068 | 0.26068 | 0.0 | 0.64 Other | | 0.04199 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8119 ave 8119 max 8119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278920 ave 278920 max 278920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278920 Ave neighs/atom = 69.73 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 270.979122190992, Press = 1.60161613255794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17517.325 -17517.325 -17659.85 -17659.85 275.72547 275.72547 43851.329 43851.329 1217.654 1217.654 6000 -17512.933 -17512.933 -17652.879 -17652.879 270.73621 270.73621 43869.905 43869.905 661.54152 661.54152 Loop time of 41.0886 on 1 procs for 1000 steps with 4000 atoms Performance: 2.103 ns/day, 11.413 hours/ns, 24.338 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.558 | 40.558 | 40.558 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17666 | 0.17666 | 0.17666 | 0.0 | 0.43 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3122 | 0.3122 | 0.3122 | 0.0 | 0.76 Other | | 0.04181 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8135 ave 8135 max 8135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278901 ave 278901 max 278901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278901 Ave neighs/atom = 69.7253 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.606000629163, Press = 38.8412689724546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17512.933 -17512.933 -17652.879 -17652.879 270.73621 270.73621 43869.905 43869.905 661.54152 661.54152 7000 -17517.368 -17517.368 -17656.237 -17656.237 268.65168 268.65168 43926.359 43926.359 -1711.0327 -1711.0327 Loop time of 40.0622 on 1 procs for 1000 steps with 4000 atoms Performance: 2.157 ns/day, 11.128 hours/ns, 24.961 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.659 | 39.659 | 39.659 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082659 | 0.082659 | 0.082659 | 0.0 | 0.21 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.27914 | 0.27914 | 0.27914 | 0.0 | 0.70 Other | | 0.04162 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8104 ave 8104 max 8104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278870 ave 278870 max 278870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278870 Ave neighs/atom = 69.7175 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.918382196523, Press = 10.9908350638655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17517.368 -17517.368 -17656.237 -17656.237 268.65168 268.65168 43926.359 43926.359 -1711.0327 -1711.0327 8000 -17512.773 -17512.773 -17651.98 -17651.98 269.30538 269.30538 43928.922 43928.922 -1587.5124 -1587.5124 Loop time of 42.0706 on 1 procs for 1000 steps with 4000 atoms Performance: 2.054 ns/day, 11.686 hours/ns, 23.770 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.647 | 41.647 | 41.647 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072822 | 0.072822 | 0.072822 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29694 | 0.29694 | 0.29694 | 0.0 | 0.71 Other | | 0.05398 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8111 ave 8111 max 8111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278834 ave 278834 max 278834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278834 Ave neighs/atom = 69.7085 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.02715315243, Press = -9.74472665657209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17512.773 -17512.773 -17651.98 -17651.98 269.30538 269.30538 43928.922 43928.922 -1587.5124 -1587.5124 9000 -17512.377 -17512.377 -17655.916 -17655.916 277.68449 277.68449 43884.865 43884.865 40.91391 40.91391 Loop time of 41.7407 on 1 procs for 1000 steps with 4000 atoms Performance: 2.070 ns/day, 11.595 hours/ns, 23.957 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.321 | 41.321 | 41.321 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083225 | 0.083225 | 0.083225 | 0.0 | 0.20 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.27462 | 0.27462 | 0.27462 | 0.0 | 0.66 Other | | 0.06165 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8090 ave 8090 max 8090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278777 ave 278777 max 278777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278777 Ave neighs/atom = 69.6942 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.779663927822, Press = -6.94707057531553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17512.377 -17512.377 -17655.916 -17655.916 277.68449 277.68449 43884.865 43884.865 40.91391 40.91391 10000 -17514.825 -17514.825 -17655.284 -17655.284 271.72687 271.72687 43862.31 43862.31 975.50024 975.50024 Loop time of 41.8 on 1 procs for 1000 steps with 4000 atoms Performance: 2.067 ns/day, 11.611 hours/ns, 23.923 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.263 | 41.263 | 41.263 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11331 | 0.11331 | 0.11331 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3295 | 0.3295 | 0.3295 | 0.0 | 0.79 Other | | 0.09401 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8112 ave 8112 max 8112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278895 ave 278895 max 278895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278895 Ave neighs/atom = 69.7237 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.947802251062, Press = -2.34598538471047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17514.825 -17514.825 -17655.284 -17655.284 271.72687 271.72687 43862.31 43862.31 975.50024 975.50024 11000 -17513.177 -17513.177 -17654.749 -17654.749 273.88006 273.88006 43876.606 43876.606 369.3124 369.3124 Loop time of 43.771 on 1 procs for 1000 steps with 4000 atoms Performance: 1.974 ns/day, 12.159 hours/ns, 22.846 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.119 | 43.119 | 43.119 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19373 | 0.19373 | 0.19373 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41573 | 0.41573 | 0.41573 | 0.0 | 0.95 Other | | 0.04201 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8122 ave 8122 max 8122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278948 ave 278948 max 278948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278948 Ave neighs/atom = 69.737 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.320708173327, Press = 2.48631361896883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17513.177 -17513.177 -17654.749 -17654.749 273.88006 273.88006 43876.606 43876.606 369.3124 369.3124 12000 -17520.928 -17520.928 -17657.357 -17657.357 263.93077 263.93077 43915.057 43915.057 -1458.936 -1458.936 Loop time of 40.5843 on 1 procs for 1000 steps with 4000 atoms Performance: 2.129 ns/day, 11.273 hours/ns, 24.640 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.911 | 39.911 | 39.911 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14358 | 0.14358 | 0.14358 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44773 | 0.44773 | 0.44773 | 0.0 | 1.10 Other | | 0.08176 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278824 ave 278824 max 278824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278824 Ave neighs/atom = 69.706 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.236559967391, Press = 1.45501428712825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17520.928 -17520.928 -17657.357 -17657.357 263.93077 263.93077 43915.057 43915.057 -1458.936 -1458.936 13000 -17514.84 -17514.84 -17655.098 -17655.098 271.33757 271.33757 43931.67 43931.67 -1915.2381 -1915.2381 Loop time of 40.7846 on 1 procs for 1000 steps with 4000 atoms Performance: 2.118 ns/day, 11.329 hours/ns, 24.519 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.146 | 40.146 | 40.146 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11288 | 0.11288 | 0.11288 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48338 | 0.48338 | 0.48338 | 0.0 | 1.19 Other | | 0.0418 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8115 ave 8115 max 8115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278882 ave 278882 max 278882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278882 Ave neighs/atom = 69.7205 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.165323430715, Press = -8.53133445723784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17514.84 -17514.84 -17655.098 -17655.098 271.33757 271.33757 43931.67 43931.67 -1915.2381 -1915.2381 14000 -17511.512 -17511.512 -17654.749 -17654.749 277.10234 277.10234 43867.188 43867.188 856.0886 856.0886 Loop time of 39.7514 on 1 procs for 1000 steps with 4000 atoms Performance: 2.174 ns/day, 11.042 hours/ns, 25.156 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.301 | 39.301 | 39.301 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14455 | 0.14455 | 0.14455 | 0.0 | 0.36 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28447 | 0.28447 | 0.28447 | 0.0 | 0.72 Other | | 0.02181 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8109 ave 8109 max 8109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278814 ave 278814 max 278814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278814 Ave neighs/atom = 69.7035 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.138240590085, Press = -4.5148165624656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17511.512 -17511.512 -17654.749 -17654.749 277.10234 277.10234 43867.188 43867.188 856.0886 856.0886 15000 -17515.369 -17515.369 -17656.694 -17656.694 273.40223 273.40223 43868.636 43868.636 564.57046 564.57046 Loop time of 37.4755 on 1 procs for 1000 steps with 4000 atoms Performance: 2.306 ns/day, 10.410 hours/ns, 26.684 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.096 | 37.096 | 37.096 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093275 | 0.093275 | 0.093275 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26442 | 0.26442 | 0.26442 | 0.0 | 0.71 Other | | 0.02221 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8132 ave 8132 max 8132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278871 ave 278871 max 278871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278871 Ave neighs/atom = 69.7177 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.331335063929, Press = -0.356062196035516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17515.369 -17515.369 -17656.694 -17656.694 273.40223 273.40223 43868.636 43868.636 564.57046 564.57046 16000 -17510.426 -17510.426 -17652.851 -17652.851 275.52922 275.52922 43889.464 43889.464 -79.620091 -79.620091 Loop time of 40.5377 on 1 procs for 1000 steps with 4000 atoms Performance: 2.131 ns/day, 11.260 hours/ns, 24.668 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.086 | 40.086 | 40.086 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1334 | 0.1334 | 0.1334 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26664 | 0.26664 | 0.26664 | 0.0 | 0.66 Other | | 0.05189 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8083 ave 8083 max 8083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278888 ave 278888 max 278888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278888 Ave neighs/atom = 69.722 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.371235990408, Press = 1.13744800882637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17510.426 -17510.426 -17652.851 -17652.851 275.52922 275.52922 43889.464 43889.464 -79.620091 -79.620091 17000 -17515.075 -17515.075 -17656.265 -17656.265 273.14143 273.14143 43917.943 43917.943 -1316.8673 -1316.8673 Loop time of 38.2755 on 1 procs for 1000 steps with 4000 atoms Performance: 2.257 ns/day, 10.632 hours/ns, 26.126 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.74 | 37.74 | 37.74 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094278 | 0.094278 | 0.094278 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38732 | 0.38732 | 0.38732 | 0.0 | 1.01 Other | | 0.05335 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8139 ave 8139 max 8139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278833 ave 278833 max 278833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278833 Ave neighs/atom = 69.7083 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.450406500624, Press = -1.69688244230447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17515.075 -17515.075 -17656.265 -17656.265 273.14143 273.14143 43917.943 43917.943 -1316.8673 -1316.8673 18000 -17513.951 -17513.951 -17656.057 -17656.057 274.91442 274.91442 43894.645 43894.645 -421.4882 -421.4882 Loop time of 37.4102 on 1 procs for 1000 steps with 4000 atoms Performance: 2.310 ns/day, 10.392 hours/ns, 26.731 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.884 | 36.884 | 36.884 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11421 | 0.11421 | 0.11421 | 0.0 | 0.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37038 | 0.37038 | 0.37038 | 0.0 | 0.99 Other | | 0.04148 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8114 ave 8114 max 8114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278853 ave 278853 max 278853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278853 Ave neighs/atom = 69.7133 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.41083661326, Press = -6.20283078976971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17513.951 -17513.951 -17656.057 -17656.057 274.91442 274.91442 43894.645 43894.645 -421.4882 -421.4882 19000 -17517.02 -17517.02 -17658.571 -17658.571 273.83956 273.83956 43823.49 43823.49 2272.247 2272.247 Loop time of 37.8366 on 1 procs for 1000 steps with 4000 atoms Performance: 2.284 ns/day, 10.510 hours/ns, 26.429 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.396 | 37.396 | 37.396 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072598 | 0.072598 | 0.072598 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33609 | 0.33609 | 0.33609 | 0.0 | 0.89 Other | | 0.03203 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8137 ave 8137 max 8137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278823 ave 278823 max 278823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278823 Ave neighs/atom = 69.7057 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.450649147816, Press = -2.0186898703122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17517.02 -17517.02 -17658.571 -17658.571 273.83956 273.83956 43823.49 43823.49 2272.247 2272.247 20000 -17512.005 -17512.005 -17655.636 -17655.636 277.86352 277.86352 43861.365 43861.365 939.73248 939.73248 Loop time of 37.8238 on 1 procs for 1000 steps with 4000 atoms Performance: 2.284 ns/day, 10.507 hours/ns, 26.438 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.4 | 37.4 | 37.4 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068886 | 0.068886 | 0.068886 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31521 | 0.31521 | 0.31521 | 0.0 | 0.83 Other | | 0.03971 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8133 ave 8133 max 8133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278984 ave 278984 max 278984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278984 Ave neighs/atom = 69.746 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.487541331324, Press = 1.72562341470991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17512.005 -17512.005 -17655.636 -17655.636 277.86352 277.86352 43861.365 43861.365 939.73248 939.73248 21000 -17513.04 -17513.04 -17651.725 -17651.725 268.29552 268.29552 43909.313 43909.313 -855.9813 -855.9813 Loop time of 39.7028 on 1 procs for 1000 steps with 4000 atoms Performance: 2.176 ns/day, 11.029 hours/ns, 25.187 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.268 | 39.268 | 39.268 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10755 | 0.10755 | 0.10755 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30588 | 0.30588 | 0.30588 | 0.0 | 0.77 Other | | 0.02166 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8110 ave 8110 max 8110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278892 ave 278892 max 278892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278892 Ave neighs/atom = 69.723 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.529301206111, Press = 0.972222511170425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17513.04 -17513.04 -17651.725 -17651.725 268.29552 268.29552 43909.313 43909.313 -855.9813 -855.9813 22000 -17513.75 -17513.75 -17655.983 -17655.983 275.15904 275.15904 43914.247 43914.247 -1219.3874 -1219.3874 Loop time of 45.5832 on 1 procs for 1000 steps with 4000 atoms Performance: 1.895 ns/day, 12.662 hours/ns, 21.938 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.905 | 44.905 | 44.905 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15033 | 0.15033 | 0.15033 | 0.0 | 0.33 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.50581 | 0.50581 | 0.50581 | 0.0 | 1.11 Other | | 0.02165 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8101 ave 8101 max 8101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278802 ave 278802 max 278802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278802 Ave neighs/atom = 69.7005 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.441902110448, Press = -2.05669399444759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17513.75 -17513.75 -17655.983 -17655.983 275.15904 275.15904 43914.247 43914.247 -1219.3874 -1219.3874 23000 -17521.729 -17521.729 -17659.043 -17659.043 265.64369 265.64369 43864.274 43864.274 437.97272 437.97272 Loop time of 41.973 on 1 procs for 1000 steps with 4000 atoms Performance: 2.058 ns/day, 11.659 hours/ns, 23.825 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.359 | 41.359 | 41.359 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13329 | 0.13329 | 0.13329 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43921 | 0.43921 | 0.43921 | 0.0 | 1.05 Other | | 0.04174 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8109 ave 8109 max 8109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278844 ave 278844 max 278844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278844 Ave neighs/atom = 69.711 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.364521578572, Press = -4.2625280538441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17521.729 -17521.729 -17659.043 -17659.043 265.64369 265.64369 43864.274 43864.274 437.97272 437.97272 24000 -17511.881 -17511.881 -17654.224 -17654.224 275.37344 275.37344 43801.54 43801.54 3335.3725 3335.3725 Loop time of 44.3463 on 1 procs for 1000 steps with 4000 atoms Performance: 1.948 ns/day, 12.318 hours/ns, 22.550 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.806 | 43.806 | 43.806 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14827 | 0.14827 | 0.14827 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34926 | 0.34926 | 0.34926 | 0.0 | 0.79 Other | | 0.04228 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8121 ave 8121 max 8121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278896 ave 278896 max 278896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278896 Ave neighs/atom = 69.724 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.290410749086, Press = -1.08679244015831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17511.881 -17511.881 -17654.224 -17654.224 275.37344 275.37344 43801.54 43801.54 3335.3725 3335.3725 25000 -17515.991 -17515.991 -17653.683 -17653.683 266.3757 266.3757 43861.399 43861.399 882.80148 882.80148 Loop time of 43.3198 on 1 procs for 1000 steps with 4000 atoms Performance: 1.994 ns/day, 12.033 hours/ns, 23.084 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.591 | 42.591 | 42.591 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13323 | 0.13323 | 0.13323 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.55439 | 0.55439 | 0.55439 | 0.0 | 1.28 Other | | 0.04155 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8102 ave 8102 max 8102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278911 ave 278911 max 278911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278911 Ave neighs/atom = 69.7278 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.32770053469, Press = 1.53705090693964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17515.991 -17515.991 -17653.683 -17653.683 266.3757 266.3757 43861.399 43861.399 882.80148 882.80148 26000 -17511.078 -17511.078 -17654.425 -17654.425 277.31405 277.31405 43911.475 43911.475 -1011.0793 -1011.0793 Loop time of 41.0627 on 1 procs for 1000 steps with 4000 atoms Performance: 2.104 ns/day, 11.406 hours/ns, 24.353 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.623 | 40.623 | 40.623 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092519 | 0.092519 | 0.092519 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32569 | 0.32569 | 0.32569 | 0.0 | 0.79 Other | | 0.02154 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8135 ave 8135 max 8135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278884 ave 278884 max 278884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278884 Ave neighs/atom = 69.721 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.388908670808, Press = 0.731077632412858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17511.078 -17511.078 -17654.425 -17654.425 277.31405 277.31405 43911.475 43911.475 -1011.0793 -1011.0793 27000 -17514.52 -17514.52 -17655.857 -17655.857 273.42531 273.42531 43915.081 43915.081 -1280.8577 -1280.8577 Loop time of 41.3614 on 1 procs for 1000 steps with 4000 atoms Performance: 2.089 ns/day, 11.489 hours/ns, 24.177 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.723 | 40.723 | 40.723 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12281 | 0.12281 | 0.12281 | 0.0 | 0.30 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.49425 | 0.49425 | 0.49425 | 0.0 | 1.19 Other | | 0.0217 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8071 ave 8071 max 8071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278760 ave 278760 max 278760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278760 Ave neighs/atom = 69.69 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.380543476974, Press = -1.12259431941879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17514.52 -17514.52 -17655.857 -17655.857 273.42531 273.42531 43915.081 43915.081 -1280.8577 -1280.8577 28000 -17515.663 -17515.663 -17656.091 -17656.091 271.666 271.666 43884.459 43884.459 13.813527 13.813527 Loop time of 38.2896 on 1 procs for 1000 steps with 4000 atoms Performance: 2.256 ns/day, 10.636 hours/ns, 26.117 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.84 | 37.84 | 37.84 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14293 | 0.14293 | 0.14293 | 0.0 | 0.37 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.26731 | 0.26731 | 0.26731 | 0.0 | 0.70 Other | | 0.03923 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8129 ave 8129 max 8129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278859 ave 278859 max 278859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278859 Ave neighs/atom = 69.7147 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.453810169896, Press = -2.60921616458987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17515.663 -17515.663 -17656.091 -17656.091 271.666 271.666 43884.459 43884.459 13.813527 13.813527 29000 -17510.557 -17510.557 -17655.273 -17655.273 279.96437 279.96437 43806.161 43806.161 3222.9778 3222.9778 Loop time of 39.525 on 1 procs for 1000 steps with 4000 atoms Performance: 2.186 ns/day, 10.979 hours/ns, 25.300 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.016 | 39.016 | 39.016 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092865 | 0.092865 | 0.092865 | 0.0 | 0.23 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.38479 | 0.38479 | 0.38479 | 0.0 | 0.97 Other | | 0.03174 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8115 ave 8115 max 8115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278863 ave 278863 max 278863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278863 Ave neighs/atom = 69.7157 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.475928813185, Press = -0.756942782233048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17510.557 -17510.557 -17655.273 -17655.273 279.96437 279.96437 43806.161 43806.161 3222.9778 3222.9778 30000 -17515.093 -17515.093 -17657.451 -17657.451 275.40206 275.40206 43854.429 43854.429 1179.7042 1179.7042 Loop time of 38.988 on 1 procs for 1000 steps with 4000 atoms Performance: 2.216 ns/day, 10.830 hours/ns, 25.649 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.581 | 38.581 | 38.581 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072569 | 0.072569 | 0.072569 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29293 | 0.29293 | 0.29293 | 0.0 | 0.75 Other | | 0.04155 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8143 ave 8143 max 8143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278982 ave 278982 max 278982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278982 Ave neighs/atom = 69.7455 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.474832797271, Press = 1.57210042791864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17515.093 -17515.093 -17657.451 -17657.451 275.40206 275.40206 43854.429 43854.429 1179.7042 1179.7042 31000 -17514.127 -17514.127 -17654.596 -17654.596 271.74726 271.74726 43904.651 43904.651 -685.53013 -685.53013 Loop time of 37.6146 on 1 procs for 1000 steps with 4000 atoms Performance: 2.297 ns/day, 10.449 hours/ns, 26.585 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.156 | 37.156 | 37.156 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11318 | 0.11318 | 0.11318 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32406 | 0.32406 | 0.32406 | 0.0 | 0.86 Other | | 0.02153 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8111 ave 8111 max 8111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278941 ave 278941 max 278941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278941 Ave neighs/atom = 69.7352 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.461176576721, Press = 0.79682032636755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17514.127 -17514.127 -17654.596 -17654.596 271.74726 271.74726 43904.651 43904.651 -685.53013 -685.53013 32000 -17522.674 -17522.674 -17659.411 -17659.411 264.52864 264.52864 43905.3 43905.3 -1125.2316 -1125.2316 Loop time of 39.1296 on 1 procs for 1000 steps with 4000 atoms Performance: 2.208 ns/day, 10.869 hours/ns, 25.556 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.637 | 38.637 | 38.637 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11134 | 0.11134 | 0.11134 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30253 | 0.30253 | 0.30253 | 0.0 | 0.77 Other | | 0.07837 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8110 ave 8110 max 8110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278876 ave 278876 max 278876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278876 Ave neighs/atom = 69.719 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.398726881619, Press = -0.719426056312361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17522.674 -17522.674 -17659.411 -17659.411 264.52864 264.52864 43905.3 43905.3 -1125.2316 -1125.2316 33000 -17513.638 -17513.638 -17657.754 -17657.754 278.80086 278.80086 43884.391 43884.391 -43.336028 -43.336028 Loop time of 36.9567 on 1 procs for 1000 steps with 4000 atoms Performance: 2.338 ns/day, 10.266 hours/ns, 27.059 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.57 | 36.57 | 36.57 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072638 | 0.072638 | 0.072638 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27238 | 0.27238 | 0.27238 | 0.0 | 0.74 Other | | 0.04135 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8110 ave 8110 max 8110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278869 ave 278869 max 278869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278869 Ave neighs/atom = 69.7173 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.340847376878, Press = -1.46606927546621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17513.638 -17513.638 -17657.754 -17657.754 278.80086 278.80086 43884.391 43884.391 -43.336028 -43.336028 34000 -17515.242 -17515.242 -17656.263 -17656.263 272.81312 272.81312 43817.88 43817.88 2665.048 2665.048 Loop time of 37.1418 on 1 procs for 1000 steps with 4000 atoms Performance: 2.326 ns/day, 10.317 hours/ns, 26.924 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.663 | 36.663 | 36.663 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21312 | 0.21312 | 0.21312 | 0.0 | 0.57 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22439 | 0.22439 | 0.22439 | 0.0 | 0.60 Other | | 0.04144 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8145 ave 8145 max 8145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278853 ave 278853 max 278853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278853 Ave neighs/atom = 69.7133 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.303147344147, Press = -0.691801908541246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17515.242 -17515.242 -17656.263 -17656.263 272.81312 272.81312 43817.88 43817.88 2665.048 2665.048 35000 -17515.626 -17515.626 -17655.91 -17655.91 271.38805 271.38805 43829.599 43829.599 2103.6982 2103.6982 Loop time of 37.0963 on 1 procs for 1000 steps with 4000 atoms Performance: 2.329 ns/day, 10.305 hours/ns, 26.957 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.598 | 36.598 | 36.598 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092616 | 0.092616 | 0.092616 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36419 | 0.36419 | 0.36419 | 0.0 | 0.98 Other | | 0.04145 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8131 ave 8131 max 8131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278944 ave 278944 max 278944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278944 Ave neighs/atom = 69.736 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.226878366543, Press = 2.12477009967296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17515.626 -17515.626 -17655.91 -17655.91 271.38805 271.38805 43829.599 43829.599 2103.6982 2103.6982 36000 -17516.947 -17516.947 -17653.129 -17653.129 263.45456 263.45456 43902.774 43902.774 -749.85034 -749.85034 Loop time of 36.9244 on 1 procs for 1000 steps with 4000 atoms Performance: 2.340 ns/day, 10.257 hours/ns, 27.082 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.526 | 36.526 | 36.526 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11305 | 0.11305 | 0.11305 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26345 | 0.26345 | 0.26345 | 0.0 | 0.71 Other | | 0.02142 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8141 ave 8141 max 8141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278915 ave 278915 max 278915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278915 Ave neighs/atom = 69.7288 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.231119961923, Press = 1.54834791308647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17516.947 -17516.947 -17653.129 -17653.129 263.45456 263.45456 43902.774 43902.774 -749.85034 -749.85034 37000 -17510.86 -17510.86 -17656.145 -17656.145 281.06339 281.06339 43924.378 43924.378 -1529.8623 -1529.8623 Loop time of 36.9611 on 1 procs for 1000 steps with 4000 atoms Performance: 2.338 ns/day, 10.267 hours/ns, 27.055 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.584 | 36.584 | 36.584 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052239 | 0.052239 | 0.052239 | 0.0 | 0.14 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.30385 | 0.30385 | 0.30385 | 0.0 | 0.82 Other | | 0.02142 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8132 ave 8132 max 8132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278839 ave 278839 max 278839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278839 Ave neighs/atom = 69.7097 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.275055128194, Press = -0.384988148193428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17510.86 -17510.86 -17656.145 -17656.145 281.06339 281.06339 43924.378 43924.378 -1529.8623 -1529.8623 38000 -17517.268 -17517.268 -17656.531 -17656.531 269.41365 269.41365 43883.715 43883.715 -111.8554 -111.8554 Loop time of 36.7177 on 1 procs for 1000 steps with 4000 atoms Performance: 2.353 ns/day, 10.199 hours/ns, 27.235 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.281 | 36.281 | 36.281 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11156 | 0.11156 | 0.11156 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26406 | 0.26406 | 0.26406 | 0.0 | 0.72 Other | | 0.06137 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8066 ave 8066 max 8066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278787 ave 278787 max 278787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278787 Ave neighs/atom = 69.6967 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.287043535173, Press = -1.17642508127249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17517.268 -17517.268 -17656.531 -17656.531 269.41365 269.41365 43883.715 43883.715 -111.8554 -111.8554 39000 -17506.82 -17506.82 -17650.258 -17650.258 277.4902 277.4902 43855.218 43855.218 1424.7515 1424.7515 Loop time of 37.2149 on 1 procs for 1000 steps with 4000 atoms Performance: 2.322 ns/day, 10.337 hours/ns, 26.871 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.597 | 36.597 | 36.597 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17286 | 0.17286 | 0.17286 | 0.0 | 0.46 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.42393 | 0.42393 | 0.42393 | 0.0 | 1.14 Other | | 0.0214 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8117 ave 8117 max 8117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278862 ave 278862 max 278862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278862 Ave neighs/atom = 69.7155 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.311812865234, Press = -0.656235864287275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17506.82 -17506.82 -17650.258 -17650.258 277.4902 277.4902 43855.218 43855.218 1424.7515 1424.7515 40000 -17515.028 -17515.028 -17657.412 -17657.412 275.45125 275.45125 43816.906 43816.906 2577.8716 2577.8716 Loop time of 34.9409 on 1 procs for 1000 steps with 4000 atoms Performance: 2.473 ns/day, 9.706 hours/ns, 28.620 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.464 | 34.464 | 34.464 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11295 | 0.11295 | 0.11295 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28223 | 0.28223 | 0.28223 | 0.0 | 0.81 Other | | 0.08156 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8122 ave 8122 max 8122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278864 ave 278864 max 278864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278864 Ave neighs/atom = 69.716 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.337588384882, Press = 1.6188553542256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17515.028 -17515.028 -17657.412 -17657.412 275.45125 275.45125 43816.906 43816.906 2577.8716 2577.8716 41000 -17512.714 -17512.714 -17653.326 -17653.326 272.02348 272.02348 43912.461 43912.461 -1080.383 -1080.383 Loop time of 36.8123 on 1 procs for 1000 steps with 4000 atoms Performance: 2.347 ns/day, 10.226 hours/ns, 27.165 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.252 | 36.252 | 36.252 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15234 | 0.15234 | 0.15234 | 0.0 | 0.41 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34683 | 0.34683 | 0.34683 | 0.0 | 0.94 Other | | 0.06152 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8145 ave 8145 max 8145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278948 ave 278948 max 278948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278948 Ave neighs/atom = 69.737 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.31721553896, Press = 1.61993034692895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17512.714 -17512.714 -17653.326 -17653.326 272.02348 272.02348 43912.461 43912.461 -1080.383 -1080.383 42000 -17516.535 -17516.535 -17656.806 -17656.806 271.36412 271.36412 43914.493 43914.493 -1324.8597 -1324.8597 Loop time of 35.0824 on 1 procs for 1000 steps with 4000 atoms Performance: 2.463 ns/day, 9.745 hours/ns, 28.504 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.707 | 34.707 | 34.707 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052402 | 0.052402 | 0.052402 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28169 | 0.28169 | 0.28169 | 0.0 | 0.80 Other | | 0.04136 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8107 ave 8107 max 8107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278765 ave 278765 max 278765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278765 Ave neighs/atom = 69.6912 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.299890145978, Press = -0.221208032285283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17516.535 -17516.535 -17656.806 -17656.806 271.36412 271.36412 43914.493 43914.493 -1324.8597 -1324.8597 43000 -17513.843 -17513.843 -17653.43 -17653.43 270.04027 270.04027 43886.021 43886.021 70.705667 70.705667 Loop time of 32.5909 on 1 procs for 1000 steps with 4000 atoms Performance: 2.651 ns/day, 9.053 hours/ns, 30.683 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.199 | 32.199 | 32.199 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077509 | 0.077509 | 0.077509 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29266 | 0.29266 | 0.29266 | 0.0 | 0.90 Other | | 0.02159 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8104 ave 8104 max 8104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278823 ave 278823 max 278823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278823 Ave neighs/atom = 69.7057 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.283095725385, Press = -0.754112431739398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17513.843 -17513.843 -17653.43 -17653.43 270.04027 270.04027 43886.021 43886.021 70.705667 70.705667 44000 -17514.811 -17514.811 -17657.117 -17657.117 275.30029 275.30029 43843.699 43843.699 1500.8563 1500.8563 Loop time of 35.2764 on 1 procs for 1000 steps with 4000 atoms Performance: 2.449 ns/day, 9.799 hours/ns, 28.348 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.679 | 34.679 | 34.679 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092234 | 0.092234 | 0.092234 | 0.0 | 0.26 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.46359 | 0.46359 | 0.46359 | 0.0 | 1.31 Other | | 0.04148 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8105 ave 8105 max 8105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278866 ave 278866 max 278866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278866 Ave neighs/atom = 69.7165 Neighbor list builds = 0 Dangerous builds = 0 if "${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 43883.7848366732 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0