# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.653579071164131*${_u_distance} variable latticeconst_converted equal 5.653579071164131*1 lattice fcc ${latticeconst_converted} lattice fcc 5.65357907116413 Lattice spacing in x,y,z = 5.65358 5.65358 5.65358 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (56.5358 56.5358 56.5358) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000514984 secs variable mass_converted equal 83.798*${_u_mass} variable mass_converted equal 83.798*1 # specify which KIM Model to use pair_style kim LJ_Shifted_Bernardes_1958LowCutoff_Kr__MO_995724792024_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Kr mass 1 ${mass_converted} mass 1 83.798 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 180705.100868827 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 180705.100868827/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 180705.100868827/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 180705.100868827/(1*1*${_u_distance}) variable V0_metal equal 180705.100868827/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 180705.100868827*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 180705.100868827 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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 = 11.91 ghost atom cutoff = 11.91 binsize = 5.955, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.91 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -259.77786 -259.77786 -431.98687 -431.98687 333.15 333.15 180705.1 180705.1 1017.8986 1017.8986 1000 -91.510141 -91.510141 -253.90056 -253.90056 314.15527 314.15527 246255.53 246255.53 1495.7168 1495.7168 Loop time of 30.5729 on 1 procs for 1000 steps with 4000 atoms Performance: 2.826 ns/day, 8.492 hours/ns, 32.709 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.166 | 29.166 | 29.166 | 0.0 | 95.40 Neigh | 0.68022 | 0.68022 | 0.68022 | 0.0 | 2.22 Comm | 0.18998 | 0.18998 | 0.18998 | 0.0 | 0.62 Output | 0.020087 | 0.020087 | 0.020087 | 0.0 | 0.07 Modify | 0.47696 | 0.47696 | 0.47696 | 0.0 | 1.56 Other | | 0.03974 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6384 ave 6384 max 6384 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: 460524 ave 460524 max 460524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460524 Ave neighs/atom = 115.131 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.864 | 5.864 | 5.864 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -91.510141 -91.510141 -253.90056 -253.90056 314.15527 314.15527 246255.53 246255.53 1495.7168 1495.7168 2000 -20.46451 -20.46451 -191.12327 -191.12327 330.15094 330.15094 320470.26 320470.26 744.24705 744.24705 Loop time of 23.4692 on 1 procs for 1000 steps with 4000 atoms Performance: 3.681 ns/day, 6.519 hours/ns, 42.609 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.128 | 22.128 | 22.128 | 0.0 | 94.28 Neigh | 0.57234 | 0.57234 | 0.57234 | 0.0 | 2.44 Comm | 0.20373 | 0.20373 | 0.20373 | 0.0 | 0.87 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.5466 | 0.5466 | 0.5466 | 0.0 | 2.33 Other | | 0.01886 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5863 ave 5863 max 5863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350544 ave 350544 max 350544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350544 Ave neighs/atom = 87.636 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.868 | 5.868 | 5.868 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -20.46451 -20.46451 -191.12327 -191.12327 330.15094 330.15094 320470.26 320470.26 744.24705 744.24705 3000 15.989076 15.989076 -156.18769 -156.18769 333.08763 333.08763 390267.61 390267.61 483.87551 483.87551 Loop time of 19.2221 on 1 procs for 1000 steps with 4000 atoms Performance: 4.495 ns/day, 5.339 hours/ns, 52.023 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.19 | 18.19 | 18.19 | 0.0 | 94.63 Neigh | 0.449 | 0.449 | 0.449 | 0.0 | 2.34 Comm | 0.05943 | 0.05943 | 0.05943 | 0.0 | 0.31 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.46476 | 0.46476 | 0.46476 | 0.0 | 2.42 Other | | 0.05858 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289522 ave 289522 max 289522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289522 Ave neighs/atom = 72.3805 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.871 | 5.871 | 5.871 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 15.989076 15.989076 -156.18769 -156.18769 333.08763 333.08763 390267.61 390267.61 483.87551 483.87551 4000 39.793052 39.793052 -130.27215 -130.27215 329.00266 329.00266 465363.31 465363.31 365.15137 365.15137 Loop time of 16.4534 on 1 procs for 1000 steps with 4000 atoms Performance: 5.251 ns/day, 4.570 hours/ns, 60.778 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.421 | 15.421 | 15.421 | 0.0 | 93.72 Neigh | 0.41094 | 0.41094 | 0.41094 | 0.0 | 2.50 Comm | 0.11717 | 0.11717 | 0.11717 | 0.0 | 0.71 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.46631 | 0.46631 | 0.46631 | 0.0 | 2.83 Other | | 0.03844 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5048 ave 5048 max 5048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 242384 ave 242384 max 242384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 242384 Ave neighs/atom = 60.596 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.875 | 5.875 | 5.875 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 39.793052 39.793052 -130.27215 -130.27215 329.00266 329.00266 465363.31 465363.31 365.15137 365.15137 5000 58.942478 58.942478 -111.61462 -111.61462 329.95427 329.95427 550235.34 550235.34 262.31059 262.31059 Loop time of 14.0002 on 1 procs for 1000 steps with 4000 atoms Performance: 6.171 ns/day, 3.889 hours/ns, 71.427 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.929 | 12.929 | 12.929 | 0.0 | 92.35 Neigh | 0.36256 | 0.36256 | 0.36256 | 0.0 | 2.59 Comm | 0.13509 | 0.13509 | 0.13509 | 0.0 | 0.96 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49611 | 0.49611 | 0.49611 | 0.0 | 3.54 Other | | 0.0779 | | | 0.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4701 ave 4701 max 4701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206170 ave 206170 max 206170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206170 Ave neighs/atom = 51.5425 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 329.042411649106, Press = 272.804140313491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.875 | 5.875 | 5.875 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 58.942478 58.942478 -111.61462 -111.61462 329.95427 329.95427 550235.34 550235.34 262.31059 262.31059 6000 75.757047 75.757047 -94.273233 -94.273233 328.93511 328.93511 648019.4 648019.4 231.5951 231.5951 Loop time of 12.4234 on 1 procs for 1000 steps with 4000 atoms Performance: 6.955 ns/day, 3.451 hours/ns, 80.494 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.438 | 11.438 | 11.438 | 0.0 | 92.07 Neigh | 0.36947 | 0.36947 | 0.36947 | 0.0 | 2.97 Comm | 0.054139 | 0.054139 | 0.054139 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.50369 | 0.50369 | 0.50369 | 0.0 | 4.05 Other | | 0.05785 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176036 ave 176036 max 176036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176036 Ave neighs/atom = 44.009 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.978714083932, Press = 263.529740300112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.879 | 5.879 | 5.879 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 75.757047 75.757047 -94.273233 -94.273233 328.93511 328.93511 648019.4 648019.4 231.5951 231.5951 7000 90.609713 90.609713 -80.570494 -80.570494 331.15972 331.15972 759666.93 759666.93 210.98311 210.98311 Loop time of 10.5854 on 1 procs for 1000 steps with 4000 atoms Performance: 8.162 ns/day, 2.940 hours/ns, 94.470 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6594 | 9.6594 | 9.6594 | 0.0 | 91.25 Neigh | 0.34075 | 0.34075 | 0.34075 | 0.0 | 3.22 Comm | 0.050459 | 0.050459 | 0.050459 | 0.0 | 0.48 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.49759 | 0.49759 | 0.49759 | 0.0 | 4.70 Other | | 0.03717 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4165 ave 4165 max 4165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 150114 ave 150114 max 150114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150114 Ave neighs/atom = 37.5285 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.637832009871, Press = 240.778661653767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.884 | 5.884 | 5.884 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 90.609713 90.609713 -80.570494 -80.570494 331.15972 331.15972 759666.93 759666.93 210.98311 210.98311 8000 103.28611 103.28611 -70.655006 -70.655006 336.50088 336.50088 892043.99 892043.99 168.05518 168.05518 Loop time of 9.42306 on 1 procs for 1000 steps with 4000 atoms Performance: 9.169 ns/day, 2.618 hours/ns, 106.123 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6834 | 8.6834 | 8.6834 | 0.0 | 92.15 Neigh | 0.29603 | 0.29603 | 0.29603 | 0.0 | 3.14 Comm | 0.028903 | 0.028903 | 0.028903 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39775 | 0.39775 | 0.39775 | 0.0 | 4.22 Other | | 0.01698 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3945 ave 3945 max 3945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128488 ave 128488 max 128488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128488 Ave neighs/atom = 32.122 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.952131500816, Press = 223.867111787871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.889 | 5.889 | 5.889 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 103.28611 103.28611 -70.655006 -70.655006 336.50088 336.50088 892043.99 892043.99 168.05518 168.05518 9000 112.2752 112.2752 -60.967059 -60.967059 335.1489 335.1489 1048235.2 1048235.2 145.98257 145.98257 Loop time of 8.36459 on 1 procs for 1000 steps with 4000 atoms Performance: 10.329 ns/day, 2.323 hours/ns, 119.552 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6104 | 7.6104 | 7.6104 | 0.0 | 90.98 Neigh | 0.25244 | 0.25244 | 0.25244 | 0.0 | 3.02 Comm | 0.067811 | 0.067811 | 0.067811 | 0.0 | 0.81 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39728 | 0.39728 | 0.39728 | 0.0 | 4.75 Other | | 0.03667 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3689 ave 3689 max 3689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 110208 ave 110208 max 110208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110208 Ave neighs/atom = 27.552 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.028073003612, Press = 208.978924877447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.895 | 5.895 | 5.895 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 112.2752 112.2752 -60.967059 -60.967059 335.1489 335.1489 1048235.2 1048235.2 145.98257 145.98257 10000 117.29686 117.29686 -51.880097 -51.880097 327.2843 327.2843 1227742.7 1227742.7 125.58218 125.58218 Loop time of 7.49002 on 1 procs for 1000 steps with 4000 atoms Performance: 11.535 ns/day, 2.081 hours/ns, 133.511 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5765 | 6.5765 | 6.5765 | 0.0 | 87.80 Neigh | 0.29209 | 0.29209 | 0.29209 | 0.0 | 3.90 Comm | 0.02685 | 0.02685 | 0.02685 | 0.0 | 0.36 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.49786 | 0.49786 | 0.49786 | 0.0 | 6.65 Other | | 0.09672 | | | 1.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3492 ave 3492 max 3492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 94174 ave 94174 max 94174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94174 Ave neighs/atom = 23.5435 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.933557712467, Press = 194.644592293267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.895 | 5.895 | 5.895 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 117.29686 117.29686 -51.880097 -51.880097 327.2843 327.2843 1227742.7 1227742.7 125.58218 125.58218 11000 129.15884 129.15884 -45.361286 -45.361286 337.62103 337.62103 1441544 1441544 111.11077 111.11077 Loop time of 6.81954 on 1 procs for 1000 steps with 4000 atoms Performance: 12.669 ns/day, 1.894 hours/ns, 146.637 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8716 | 5.8716 | 5.8716 | 0.0 | 86.10 Neigh | 0.30506 | 0.30506 | 0.30506 | 0.0 | 4.47 Comm | 0.1058 | 0.1058 | 0.1058 | 0.0 | 1.55 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.50021 | 0.50021 | 0.50021 | 0.0 | 7.33 Other | | 0.03687 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80596 ave 80596 max 80596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80596 Ave neighs/atom = 20.149 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.011511377477, Press = 182.37024776809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.902 | 5.902 | 5.902 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 129.15884 129.15884 -45.361286 -45.361286 337.62103 337.62103 1441544 1441544 111.11077 111.11077 12000 133.82119 133.82119 -38.842487 -38.842487 334.02958 334.02958 1693317.3 1693317.3 96.638841 96.638841 Loop time of 5.8987 on 1 procs for 1000 steps with 4000 atoms Performance: 14.647 ns/day, 1.639 hours/ns, 169.529 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.104 | 5.104 | 5.104 | 0.0 | 86.53 Neigh | 0.28305 | 0.28305 | 0.28305 | 0.0 | 4.80 Comm | 0.084295 | 0.084295 | 0.084295 | 0.0 | 1.43 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3911 | 0.3911 | 0.3911 | 0.0 | 6.63 Other | | 0.03623 | | | 0.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68624 ave 68624 max 68624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68624 Ave neighs/atom = 17.156 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.855680341044, Press = 171.221768965154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.916 | 5.916 | 5.916 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 133.82119 133.82119 -38.842487 -38.842487 334.02958 334.02958 1693317.3 1693317.3 96.638841 96.638841 13000 137.96199 137.96199 -33.936924 -33.936924 332.55011 332.55011 1989004.9 1989004.9 81.837765 81.837765 Loop time of 5.36438 on 1 procs for 1000 steps with 4000 atoms Performance: 16.106 ns/day, 1.490 hours/ns, 186.415 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5073 | 4.5073 | 4.5073 | 0.0 | 84.02 Neigh | 0.21922 | 0.21922 | 0.21922 | 0.0 | 4.09 Comm | 0.063161 | 0.063161 | 0.063161 | 0.0 | 1.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.55863 | 0.55863 | 0.55863 | 0.0 | 10.41 Other | | 0.01609 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2897 ave 2897 max 2897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 58868 ave 58868 max 58868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58868 Ave neighs/atom = 14.717 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.902238435977, Press = 161.025760381254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.924 | 5.924 | 5.924 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 137.96199 137.96199 -33.936924 -33.936924 332.55011 332.55011 1989004.9 1989004.9 81.837765 81.837765 14000 146.69799 146.69799 -28.674678 -28.674678 339.27031 339.27031 2340761 2340761 71.968468 71.968468 Loop time of 4.71285 on 1 procs for 1000 steps with 4000 atoms Performance: 18.333 ns/day, 1.309 hours/ns, 212.186 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8079 | 3.8079 | 3.8079 | 0.0 | 80.80 Neigh | 0.23117 | 0.23117 | 0.23117 | 0.0 | 4.91 Comm | 0.041516 | 0.041516 | 0.041516 | 0.0 | 0.88 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.57681 | 0.57681 | 0.57681 | 0.0 | 12.24 Other | | 0.0554 | | | 1.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2652 ave 2652 max 2652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50366 ave 50366 max 50366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50366 Ave neighs/atom = 12.5915 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.928569101271, Press = 151.843235198949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.933 | 5.933 | 5.933 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 146.69799 146.69799 -28.674678 -28.674678 339.27031 339.27031 2340761 2340761 71.968468 71.968468 15000 147.13977 147.13977 -24.853915 -24.853915 332.73345 332.73345 2754120.9 2754120.9 61.715795 61.715795 Loop time of 4.32498 on 1 procs for 1000 steps with 4000 atoms Performance: 19.977 ns/day, 1.201 hours/ns, 231.215 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6261 | 3.6261 | 3.6261 | 0.0 | 83.84 Neigh | 0.30694 | 0.30694 | 0.30694 | 0.0 | 7.10 Comm | 0.040767 | 0.040767 | 0.040767 | 0.0 | 0.94 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33591 | 0.33591 | 0.33591 | 0.0 | 7.77 Other | | 0.01523 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2475 ave 2475 max 2475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42942 ave 42942 max 42942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42942 Ave neighs/atom = 10.7355 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.854075733543, Press = 143.354097063169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.942 | 5.942 | 5.942 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 147.13977 147.13977 -24.853915 -24.853915 332.73345 332.73345 2754120.9 2754120.9 61.715795 61.715795 16000 149.41536 149.41536 -21.521887 -21.521887 330.6897 330.6897 3237294.3 3237294.3 52.115201 52.115201 Loop time of 3.99608 on 1 procs for 1000 steps with 4000 atoms Performance: 21.621 ns/day, 1.110 hours/ns, 250.245 timesteps/s 32.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2225 | 3.2225 | 3.2225 | 0.0 | 80.64 Neigh | 0.18047 | 0.18047 | 0.18047 | 0.0 | 4.52 Comm | 0.059748 | 0.059748 | 0.059748 | 0.0 | 1.50 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47807 | 0.47807 | 0.47807 | 0.0 | 11.96 Other | | 0.0553 | | | 1.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2346 ave 2346 max 2346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36578 ave 36578 max 36578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36578 Ave neighs/atom = 9.1445 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.744493710961, Press = 135.502534379041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.952 | 5.952 | 5.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 149.41536 149.41536 -21.521887 -21.521887 330.6897 330.6897 3237294.3 3237294.3 52.115201 52.115201 17000 153.54322 153.54322 -18.645704 -18.645704 333.11115 333.11115 3809871.6 3809871.6 44.336445 44.336445 Loop time of 3.56352 on 1 procs for 1000 steps with 4000 atoms Performance: 24.246 ns/day, 0.990 hours/ns, 280.622 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8016 | 2.8016 | 2.8016 | 0.0 | 78.62 Neigh | 0.13285 | 0.13285 | 0.13285 | 0.0 | 3.73 Comm | 0.058231 | 0.058231 | 0.058231 | 0.0 | 1.63 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.51594 | 0.51594 | 0.51594 | 0.0 | 14.48 Other | | 0.0549 | | | 1.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2169 ave 2169 max 2169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31064 ave 31064 max 31064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31064 Ave neighs/atom = 7.766 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.658344246028, Press = 128.32281567618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.974 | 5.974 | 5.974 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 153.54322 153.54322 -18.645704 -18.645704 333.11115 333.11115 3809871.6 3809871.6 44.336445 44.336445 18000 157.10443 157.10443 -15.27455 -15.27455 333.47883 333.47883 4480240.9 4480240.9 39.417796 39.417796 Loop time of 3.22782 on 1 procs for 1000 steps with 4000 atoms Performance: 26.767 ns/day, 0.897 hours/ns, 309.807 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5316 | 2.5316 | 2.5316 | 0.0 | 78.43 Neigh | 0.1309 | 0.1309 | 0.1309 | 0.0 | 4.06 Comm | 0.057332 | 0.057332 | 0.057332 | 0.0 | 1.78 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.45347 | 0.45347 | 0.45347 | 0.0 | 14.05 Other | | 0.05447 | | | 1.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2034 ave 2034 max 2034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26510 ave 26510 max 26510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26510 Ave neighs/atom = 6.6275 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.580698435144, Press = 121.683655026112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.986 | 5.986 | 5.986 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 157.10443 157.10443 -15.27455 -15.27455 333.47883 333.47883 4480240.9 4480240.9 39.417796 39.417796 19000 161.37693 161.37693 -12.827577 -12.827577 337.01042 337.01042 5278273.7 5278273.7 33.958491 33.958491 Loop time of 3.01803 on 1 procs for 1000 steps with 4000 atoms Performance: 28.628 ns/day, 0.838 hours/ns, 331.342 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2675 | 2.2675 | 2.2675 | 0.0 | 75.13 Neigh | 0.10366 | 0.10366 | 0.10366 | 0.0 | 3.43 Comm | 0.056881 | 0.056881 | 0.056881 | 0.0 | 1.88 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.53529 | 0.53529 | 0.53529 | 0.0 | 17.74 Other | | 0.05469 | | | 1.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1900 ave 1900 max 1900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22522 ave 22522 max 22522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22522 Ave neighs/atom = 5.6305 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.594153459774, Press = 115.604728041758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.012 | 6.012 | 6.012 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 161.37693 161.37693 -12.827577 -12.827577 337.01042 337.01042 5278273.7 5278273.7 33.958491 33.958491 20000 158.02245 158.02245 -11.107364 -11.107364 327.1931 327.1931 6221720.3 6221720.3 27.710399 27.710399 Loop time of 2.7885 on 1 procs for 1000 steps with 4000 atoms Performance: 30.984 ns/day, 0.775 hours/ns, 358.616 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1349 | 2.1349 | 2.1349 | 0.0 | 76.56 Neigh | 0.087381 | 0.087381 | 0.087381 | 0.0 | 3.13 Comm | 0.11631 | 0.11631 | 0.11631 | 0.0 | 4.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39553 | 0.39553 | 0.39553 | 0.0 | 14.18 Other | | 0.05436 | | | 1.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1775 ave 1775 max 1775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19144 ave 19144 max 19144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19144 Ave neighs/atom = 4.786 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.620188247841, Press = 109.99095532841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 158.02245 158.02245 -11.107364 -11.107364 327.1931 327.1931 6221720.3 6221720.3 27.710399 27.710399 21000 163.00603 163.00603 -9.5966383 -9.5966383 333.91157 333.91157 7321985.3 7321985.3 24.050119 24.050119 Loop time of 2.5554 on 1 procs for 1000 steps with 4000 atoms Performance: 33.811 ns/day, 0.710 hours/ns, 391.329 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8671 | 1.8671 | 1.8671 | 0.0 | 73.07 Neigh | 0.084391 | 0.084391 | 0.084391 | 0.0 | 3.30 Comm | 0.035253 | 0.035253 | 0.035253 | 0.0 | 1.38 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.45451 | 0.45451 | 0.45451 | 0.0 | 17.79 Other | | 0.1141 | | | 4.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1671 ave 1671 max 1671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16280 ave 16280 max 16280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16280 Ave neighs/atom = 4.07 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.675346256478, Press = 104.775742913671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.058 | 6.058 | 6.058 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 163.00603 163.00603 -9.5966383 -9.5966383 333.91157 333.91157 7321985.3 7321985.3 24.050119 24.050119 22000 162.74308 162.74308 -8.0930018 -8.0930018 330.49399 330.49399 8627011.9 8627011.9 20.778455 20.778455 Loop time of 2.34916 on 1 procs for 1000 steps with 4000 atoms Performance: 36.779 ns/day, 0.653 hours/ns, 425.683 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7269 | 1.7269 | 1.7269 | 0.0 | 73.51 Neigh | 0.12144 | 0.12144 | 0.12144 | 0.0 | 5.17 Comm | 0.014675 | 0.014675 | 0.014675 | 0.0 | 0.62 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.45228 | 0.45228 | 0.45228 | 0.0 | 19.25 Other | | 0.03389 | | | 1.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1583 ave 1583 max 1583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13874 ave 13874 max 13874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13874 Ave neighs/atom = 3.4685 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.648481775403, Press = 99.9621087974288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.093 | 6.093 | 6.093 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 162.74308 162.74308 -8.0930018 -8.0930018 330.49399 330.49399 8627011.9 8627011.9 20.778455 20.778455 23000 164.47602 164.47602 -7.1001575 -7.1001575 331.92575 331.92575 10159632 10159632 17.552822 17.552822 Loop time of 2.22713 on 1 procs for 1000 steps with 4000 atoms Performance: 38.794 ns/day, 0.619 hours/ns, 449.008 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6044 | 1.6044 | 1.6044 | 0.0 | 72.04 Neigh | 0.16205 | 0.16205 | 0.16205 | 0.0 | 7.28 Comm | 0.053852 | 0.053852 | 0.053852 | 0.0 | 2.42 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.35318 | 0.35318 | 0.35318 | 0.0 | 15.86 Other | | 0.05358 | | | 2.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1497 ave 1497 max 1497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11656 ave 11656 max 11656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11656 Ave neighs/atom = 2.914 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.667579386609, Press = 95.4941673804057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.131 | 6.131 | 6.131 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 164.47602 164.47602 -7.1001575 -7.1001575 331.92575 331.92575 10159632 10159632 17.552822 17.552822 24000 165.72953 165.72953 -6.254072 -6.254072 332.71395 332.71395 11960451 11960451 14.93651 14.93651 Loop time of 2.07484 on 1 procs for 1000 steps with 4000 atoms Performance: 41.642 ns/day, 0.576 hours/ns, 481.966 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4387 | 1.4387 | 1.4387 | 0.0 | 69.34 Neigh | 0.11831 | 0.11831 | 0.11831 | 0.0 | 5.70 Comm | 0.033253 | 0.033253 | 0.033253 | 0.0 | 1.60 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45137 | 0.45137 | 0.45137 | 0.0 | 21.75 Other | | 0.03317 | | | 1.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1421 ave 1421 max 1421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10026 ave 10026 max 10026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10026 Ave neighs/atom = 2.5065 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.698911525502, Press = 91.344710176407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.174 | 6.174 | 6.174 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 165.72953 165.72953 -6.254072 -6.254072 332.71395 332.71395 11960451 11960451 14.93651 14.93651 25000 168.75174 168.75174 -5.0485342 -5.0485342 336.22841 336.22841 14086904 14086904 12.935059 12.935059 Loop time of 2.01471 on 1 procs for 1000 steps with 4000 atoms Performance: 42.885 ns/day, 0.560 hours/ns, 496.350 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3335 | 1.3335 | 1.3335 | 0.0 | 66.19 Neigh | 0.080518 | 0.080518 | 0.080518 | 0.0 | 4.00 Comm | 0.073062 | 0.073062 | 0.073062 | 0.0 | 3.63 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.49419 | 0.49419 | 0.49419 | 0.0 | 24.53 Other | | 0.03337 | | | 1.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1346 ave 1346 max 1346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8588 ave 8588 max 8588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8588 Ave neighs/atom = 2.147 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.681678716152, Press = 87.4926758546436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.22 | 6.22 | 6.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 168.75174 168.75174 -5.0485342 -5.0485342 336.22841 336.22841 14086904 14086904 12.935059 12.935059 26000 170.35526 170.35526 -4.1882914 -4.1882914 337.66633 337.66633 16577148 16577148 11.071533 11.071533 Loop time of 1.94456 on 1 procs for 1000 steps with 4000 atoms Performance: 44.432 ns/day, 0.540 hours/ns, 514.255 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.242 | 1.242 | 1.242 | 0.0 | 63.87 Neigh | 0.12104 | 0.12104 | 0.12104 | 0.0 | 6.22 Comm | 0.032898 | 0.032898 | 0.032898 | 0.0 | 1.69 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.51522 | 0.51522 | 0.51522 | 0.0 | 26.50 Other | | 0.03342 | | | 1.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1269 ave 1269 max 1269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7336 ave 7336 max 7336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7336 Ave neighs/atom = 1.834 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.709472286664, Press = 83.9052592741101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.271 | 6.271 | 6.271 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 170.35526 170.35526 -4.1882914 -4.1882914 337.66633 337.66633 16577148 16577148 11.071533 11.071533 27000 164.57628 164.57628 -3.9474788 -3.9474788 326.02065 326.02065 19508070 19508070 9.0626196 9.0626196 Loop time of 1.85831 on 1 procs for 1000 steps with 4000 atoms Performance: 46.494 ns/day, 0.516 hours/ns, 538.124 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0753 | 1.0753 | 1.0753 | 0.0 | 57.87 Neigh | 0.20375 | 0.20375 | 0.20375 | 0.0 | 10.96 Comm | 0.012437 | 0.012437 | 0.012437 | 0.0 | 0.67 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.49372 | 0.49372 | 0.49372 | 0.0 | 26.57 Other | | 0.07303 | | | 3.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1202 ave 1202 max 1202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6242 ave 6242 max 6242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6242 Ave neighs/atom = 1.5605 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.682941392776, Press = 80.5639012143978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 164.57628 164.57628 -3.9474788 -3.9474788 326.02065 326.02065 19508070 19508070 9.0626196 9.0626196 28000 169.77111 169.77111 -3.3125129 -3.3125129 334.84201 334.84201 22940139 22940139 7.9177938 7.9177938 Loop time of 1.72361 on 1 procs for 1000 steps with 4000 atoms Performance: 50.127 ns/day, 0.479 hours/ns, 580.179 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1206 | 1.1206 | 1.1206 | 0.0 | 65.02 Neigh | 0.059739 | 0.059739 | 0.059739 | 0.0 | 3.47 Comm | 0.051328 | 0.051328 | 0.051328 | 0.0 | 2.98 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41952 | 0.41952 | 0.41952 | 0.0 | 24.34 Other | | 0.07237 | | | 4.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1127 ave 1127 max 1127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5246 ave 5246 max 5246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5246 Ave neighs/atom = 1.3115 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.618783846682, Press = 77.4465140680049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.417 | 6.417 | 6.417 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 169.77111 169.77111 -3.3125129 -3.3125129 334.84201 334.84201 22940139 22940139 7.9177938 7.9177938 29000 169.99245 169.99245 -2.7808342 -2.7808342 334.24163 334.24163 26964536 26964536 6.768444 6.768444 Loop time of 1.7269 on 1 procs for 1000 steps with 4000 atoms Performance: 50.032 ns/day, 0.480 hours/ns, 579.074 timesteps/s 32.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1248 | 1.1248 | 1.1248 | 0.0 | 65.13 Neigh | 0.12408 | 0.12408 | 0.12408 | 0.0 | 7.18 Comm | 0.051597 | 0.051597 | 0.051597 | 0.0 | 2.99 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39355 | 0.39355 | 0.39355 | 0.0 | 22.79 Other | | 0.03289 | | | 1.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1087 ave 1087 max 1087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4398 Ave neighs/atom = 1.0995 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.608024468376, Press = 74.5344691794711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.519 | 6.519 | 6.519 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 169.99245 169.99245 -2.7808342 -2.7808342 334.24163 334.24163 26964536 26964536 6.768444 6.768444 30000 171.74493 171.74493 -2.5199327 -2.5199327 337.12719 337.12719 31691016 31691016 5.7944286 5.7944286 Loop time of 1.62645 on 1 procs for 1000 steps with 4000 atoms Performance: 53.122 ns/day, 0.452 hours/ns, 614.834 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0265 | 1.0265 | 1.0265 | 0.0 | 63.11 Neigh | 0.083519 | 0.083519 | 0.083519 | 0.0 | 5.14 Comm | 0.031022 | 0.031022 | 0.031022 | 0.0 | 1.91 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.4128 | 0.4128 | 0.4128 | 0.0 | 25.38 Other | | 0.07262 | | | 4.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3852 ave 3852 max 3852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3852 Ave neighs/atom = 0.963 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.633867520506, Press = 71.8120694298062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.632 | 6.632 | 6.632 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 171.74493 171.74493 -2.5199327 -2.5199327 337.12719 337.12719 31691016 31691016 5.7944286 5.7944286 31000 167.71104 167.71104 -2.3432739 -2.3432739 328.9816 328.9816 37275319 37275319 4.8206238 4.8206238 Loop time of 1.56402 on 1 procs for 1000 steps with 4000 atoms Performance: 55.242 ns/day, 0.434 hours/ns, 639.380 timesteps/s 32.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88401 | 0.88401 | 0.88401 | 0.0 | 56.52 Neigh | 0.16659 | 0.16659 | 0.16659 | 0.0 | 10.65 Comm | 0.030576 | 0.030576 | 0.030576 | 0.0 | 1.95 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.41055 | 0.41055 | 0.41055 | 0.0 | 26.25 Other | | 0.07226 | | | 4.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 944 ave 944 max 944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3360 ave 3360 max 3360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3360 Ave neighs/atom = 0.84 Neighbor list builds = 33 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.685529716916, Press = 69.2649642144125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.758 | 6.758 | 6.758 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 167.71104 167.71104 -2.3432739 -2.3432739 328.9816 328.9816 37275319 37275319 4.8206238 4.8206238 32000 166.05839 166.05839 -1.9517081 -1.9517081 325.02693 325.02693 43792254 43792254 4.0400228 4.0400228 Loop time of 1.56036 on 1 procs for 1000 steps with 4000 atoms Performance: 55.372 ns/day, 0.433 hours/ns, 640.879 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87761 | 0.87761 | 0.87761 | 0.0 | 56.24 Neigh | 0.086305 | 0.086305 | 0.086305 | 0.0 | 5.53 Comm | 0.030245 | 0.030245 | 0.030245 | 0.0 | 1.94 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.53378 | 0.53378 | 0.53378 | 0.0 | 34.21 Other | | 0.03239 | | | 2.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 890 ave 890 max 890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2772 ave 2772 max 2772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2772 Ave neighs/atom = 0.693 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.676774078407, Press = 66.8753964318535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.896 | 6.896 | 6.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 166.05839 166.05839 -1.9517081 -1.9517081 325.02693 325.02693 43792254 43792254 4.0400228 4.0400228 33000 168.52885 168.52885 -1.3583709 -1.3583709 328.65836 328.65836 51444220 51444220 3.5307682 3.5307682 Loop time of 1.48033 on 1 procs for 1000 steps with 4000 atoms Performance: 58.365 ns/day, 0.411 hours/ns, 675.523 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80658 | 0.80658 | 0.80658 | 0.0 | 54.49 Neigh | 0.18764 | 0.18764 | 0.18764 | 0.0 | 12.68 Comm | 0.050003 | 0.050003 | 0.050003 | 0.0 | 3.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40433 | 0.40433 | 0.40433 | 0.0 | 27.31 Other | | 0.03174 | | | 2.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 837 ave 837 max 837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2422 ave 2422 max 2422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2422 Ave neighs/atom = 0.6055 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.701884376625, Press = 64.632546405599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.048 | 7.048 | 7.048 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 168.52885 168.52885 -1.3583709 -1.3583709 328.65836 328.65836 51444220 51444220 3.5307682 3.5307682 34000 169.81865 169.81865 -1.1778515 -1.1778515 330.80434 330.80434 60426146 60426146 3.0203421 3.0203421 Loop time of 1.50169 on 1 procs for 1000 steps with 4000 atoms Performance: 57.535 ns/day, 0.417 hours/ns, 665.917 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75117 | 0.75117 | 0.75117 | 0.0 | 50.02 Neigh | 0.17142 | 0.17142 | 0.17142 | 0.0 | 11.41 Comm | 0.049826 | 0.049826 | 0.049826 | 0.0 | 3.32 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43708 | 0.43708 | 0.43708 | 0.0 | 29.11 Other | | 0.09215 | | | 6.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 787 ave 787 max 787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2078 ave 2078 max 2078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2078 Ave neighs/atom = 0.5195 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.725686825106, Press = 62.5244714917256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.214 | 7.214 | 7.214 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 169.81865 169.81865 -1.1778515 -1.1778515 330.80434 330.80434 60426146 60426146 3.0203421 3.0203421 35000 172.32529 172.32529 -0.98962283 -0.98962283 335.28946 335.28946 70927760 70927760 2.6169946 2.6169946 Loop time of 1.52203 on 1 procs for 1000 steps with 4000 atoms Performance: 56.766 ns/day, 0.423 hours/ns, 657.016 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92718 | 0.92718 | 0.92718 | 0.0 | 60.92 Neigh | 0.077998 | 0.077998 | 0.077998 | 0.0 | 5.12 Comm | 0.049705 | 0.049705 | 0.049705 | 0.0 | 3.27 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.4551 | 0.4551 | 0.4551 | 0.0 | 29.90 Other | | 0.01202 | | | 0.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 748 ave 748 max 748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1782 ave 1782 max 1782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1782 Ave neighs/atom = 0.4455 Neighbor list builds = 39 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.738246542821, Press = 60.5399969026891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.458 | 7.458 | 7.458 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 172.32529 172.32529 -0.98962283 -0.98962283 335.28946 335.28946 70927760 70927760 2.6169946 2.6169946 36000 174.07631 174.07631 -0.90719778 -0.90719778 338.51746 338.51746 83235308 83235308 2.2263756 2.2263756 Loop time of 1.47339 on 1 procs for 1000 steps with 4000 atoms Performance: 58.640 ns/day, 0.409 hours/ns, 678.709 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79562 | 0.79562 | 0.79562 | 0.0 | 54.00 Neigh | 0.16294 | 0.16294 | 0.16294 | 0.0 | 11.06 Comm | 0.010029 | 0.010029 | 0.010029 | 0.0 | 0.68 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45288 | 0.45288 | 0.45288 | 0.0 | 30.74 Other | | 0.05188 | | | 3.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 713 ave 713 max 713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1554 ave 1554 max 1554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1554 Ave neighs/atom = 0.3885 Neighbor list builds = 41 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.745957310287, Press = 58.6698717760909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.73 | 7.73 | 7.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 174.07631 174.07631 -0.90719778 -0.90719778 338.51746 338.51746 83235308 83235308 2.2263756 2.2263756 37000 166.23971 166.23971 -0.76998516 -0.76998516 323.09159 323.09159 97654296 97654296 1.8228088 1.8228088 Loop time of 1.409 on 1 procs for 1000 steps with 4000 atoms Performance: 61.320 ns/day, 0.391 hours/ns, 709.721 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73388 | 0.73388 | 0.73388 | 0.0 | 52.09 Neigh | 0.16451 | 0.16451 | 0.16451 | 0.0 | 11.68 Comm | 0.0094795 | 0.0094795 | 0.0094795 | 0.0 | 0.67 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44975 | 0.44975 | 0.44975 | 0.0 | 31.92 Other | | 0.05134 | | | 3.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 650 ave 650 max 650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1302 ave 1302 max 1302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1302 Ave neighs/atom = 0.3255 Neighbor list builds = 43 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.738889647813, Press = 56.9053380684012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.03 | 8.03 | 8.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 166.23971 166.23971 -0.76998516 -0.76998516 323.09159 323.09159 97654296 97654296 1.8228088 1.8228088 38000 170.91534 170.91534 -0.51125011 -0.51125011 331.63636 331.63636 1.144874e+08 1.144874e+08 1.6020996 1.6020996 Loop time of 1.41468 on 1 procs for 1000 steps with 4000 atoms Performance: 61.074 ns/day, 0.393 hours/ns, 706.875 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57045 | 0.57045 | 0.57045 | 0.0 | 40.32 Neigh | 0.23153 | 0.23153 | 0.23153 | 0.0 | 16.37 Comm | 0.0086987 | 0.0086987 | 0.0086987 | 0.0 | 0.61 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.57249 | 0.57249 | 0.57249 | 0.0 | 40.47 Other | | 0.03148 | | | 2.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 613 ave 613 max 613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1088 ave 1088 max 1088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1088 Ave neighs/atom = 0.272 Neighbor list builds = 45 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.694937738476, Press = 55.2383339444663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.361 | 8.361 | 8.361 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 170.91534 170.91534 -0.51125011 -0.51125011 331.63636 331.63636 1.144874e+08 1.144874e+08 1.6020996 1.6020996 39000 171.68504 171.68504 -0.3821147 -0.3821147 332.87558 332.87558 1.3427171e+08 1.3427171e+08 1.3692521 1.3692521 Loop time of 1.46152 on 1 procs for 1000 steps with 4000 atoms Performance: 59.116 ns/day, 0.406 hours/ns, 684.219 timesteps/s 32.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7059 | 0.7059 | 0.7059 | 0.0 | 48.30 Neigh | 0.28 | 0.28 | 0.28 | 0.0 | 19.16 Comm | 0.049037 | 0.049037 | 0.049037 | 0.0 | 3.36 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.41532 | 0.41532 | 0.41532 | 0.0 | 28.42 Other | | 0.01123 | | | 0.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 595 ave 595 max 595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 870 ave 870 max 870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 870 Ave neighs/atom = 0.2175 Neighbor list builds = 47 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.69816587691, Press = 53.661851842429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.724 | 8.724 | 8.724 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 171.68504 171.68504 -0.3821147 -0.3821147 332.87558 332.87558 1.3427171e+08 1.3427171e+08 1.3692521 1.3692521 40000 172.23503 172.23503 -0.480263 -0.480263 334.12946 334.12946 1.5743121e+08 1.5743121e+08 1.1720166 1.1720166 Loop time of 1.42475 on 1 procs for 1000 steps with 4000 atoms Performance: 60.642 ns/day, 0.396 hours/ns, 701.879 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70203 | 0.70203 | 0.70203 | 0.0 | 49.27 Neigh | 0.22895 | 0.22895 | 0.22895 | 0.0 | 16.07 Comm | 0.009604 | 0.009604 | 0.009604 | 0.0 | 0.67 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.45318 | 0.45318 | 0.45318 | 0.0 | 31.81 Other | | 0.03095 | | | 2.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 573 ave 573 max 573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734 ave 734 max 734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734 Ave neighs/atom = 0.1835 Neighbor list builds = 50 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.716179737676, Press = 52.1690053012675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.439 | 9.439 | 9.439 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 172.23503 172.23503 -0.480263 -0.480263 334.12946 334.12946 1.5743121e+08 1.5743121e+08 1.1720166 1.1720166 41000 173.32077 173.32077 -0.37532298 -0.37532298 336.02688 336.02688 1.8445984e+08 1.8445984e+08 1.0071381 1.0071381 Loop time of 1.44377 on 1 procs for 1000 steps with 4000 atoms Performance: 59.843 ns/day, 0.401 hours/ns, 692.629 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77345 | 0.77345 | 0.77345 | 0.0 | 53.57 Neigh | 0.13775 | 0.13775 | 0.13775 | 0.0 | 9.54 Comm | 0.048822 | 0.048822 | 0.048822 | 0.0 | 3.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47271 | 0.47271 | 0.47271 | 0.0 | 32.74 Other | | 0.01101 | | | 0.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 546 ave 546 max 546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 690 ave 690 max 690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 690 Ave neighs/atom = 0.1725 Neighbor list builds = 52 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 184459843.651855 A^3 has become larger than 180705100.868827 A^3. Aborting calculation. Total wall time: 0:03:52