# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.235186479985714*${_u_distance} variable latticeconst_converted equal 5.235186479985714*1 lattice fcc ${latticeconst_converted} lattice fcc 5.23518647998571 Lattice spacing in x,y,z = 5.23519 5.23519 5.23519 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.3519 52.3519 52.3519) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000519037 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*1 # specify which KIM Model to use pair_style kim Exp6_KongChakrabarty_1973_ArNe__MO_946046425752_002 WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1084) WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ar mass 1 ${mass_converted} mass 1 39.948 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 143481.684999044 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 143481.684999044/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 143481.684999044/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 143481.684999044/(1*1*${_u_distance}) variable V0_metal equal 143481.684999044/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 143481.684999044*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 143481.684999044 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.15 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -189.72502 -189.72502 -341.25757 -341.25757 293.15 293.15 143481.68 143481.68 1128.0506 1128.0506 1000 -42.368428 -42.368428 -182.68623 -182.68623 271.4543 271.4543 198142.28 198142.28 1843.0355 1843.0355 Loop time of 25.3296 on 1 procs for 1000 steps with 4000 atoms Performance: 3.411 ns/day, 7.036 hours/ns, 39.480 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.27 | 24.27 | 24.27 | 0.0 | 95.82 Neigh | 0.5186 | 0.5186 | 0.5186 | 0.0 | 2.05 Comm | 0.082361 | 0.082361 | 0.082361 | 0.0 | 0.33 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.41948 | 0.41948 | 0.41948 | 0.0 | 1.66 Other | | 0.03879 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5819 ave 5819 max 5819 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: 350290 ave 350290 max 350290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350290 Ave neighs/atom = 87.5725 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -42.368428 -42.368428 -182.68623 -182.68623 271.4543 271.4543 198142.28 198142.28 1843.0355 1843.0355 2000 18.114033 18.114033 -133.25972 -133.25972 292.8428 292.8428 263643.41 263643.41 969.51677 969.51677 Loop time of 20.1208 on 1 procs for 1000 steps with 4000 atoms Performance: 4.294 ns/day, 5.589 hours/ns, 49.700 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.042 | 19.042 | 19.042 | 0.0 | 94.64 Neigh | 0.43468 | 0.43468 | 0.43468 | 0.0 | 2.16 Comm | 0.12093 | 0.12093 | 0.12093 | 0.0 | 0.60 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.50505 | 0.50505 | 0.50505 | 0.0 | 2.51 Other | | 0.01785 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5230 ave 5230 max 5230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265524 ave 265524 max 265524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265524 Ave neighs/atom = 66.381 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 18.114033 18.114033 -133.25972 -133.25972 292.8428 292.8428 263643.41 263643.41 969.51677 969.51677 3000 45.504197 45.504197 -107.82644 -107.82644 296.62852 296.62852 326044.2 326044.2 600.05473 600.05473 Loop time of 16.1912 on 1 procs for 1000 steps with 4000 atoms Performance: 5.336 ns/day, 4.498 hours/ns, 61.762 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.279 | 15.279 | 15.279 | 0.0 | 94.37 Neigh | 0.34445 | 0.34445 | 0.34445 | 0.0 | 2.13 Comm | 0.076028 | 0.076028 | 0.076028 | 0.0 | 0.47 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.45364 | 0.45364 | 0.45364 | 0.0 | 2.80 Other | | 0.03755 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212674 ave 212674 max 212674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212674 Ave neighs/atom = 53.1685 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.38 | 5.38 | 5.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 45.504197 45.504197 -107.82644 -107.82644 296.62852 296.62852 326044.2 326044.2 600.05473 600.05473 4000 61.625047 61.625047 -89.459972 -89.459972 292.28421 292.28421 393974.36 393974.36 437.54666 437.54666 Loop time of 13.8771 on 1 procs for 1000 steps with 4000 atoms Performance: 6.226 ns/day, 3.855 hours/ns, 72.061 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.973 | 12.973 | 12.973 | 0.0 | 93.49 Neigh | 0.32814 | 0.32814 | 0.32814 | 0.0 | 2.36 Comm | 0.15402 | 0.15402 | 0.15402 | 0.0 | 1.11 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.35408 | 0.35408 | 0.35408 | 0.0 | 2.55 Other | | 0.06746 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4461 ave 4461 max 4461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176522 ave 176522 max 176522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176522 Ave neighs/atom = 44.1305 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.384 | 5.384 | 5.384 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 61.625047 61.625047 -89.459972 -89.459972 292.28421 292.28421 393974.36 393974.36 437.54666 437.54666 5000 78.168785 78.168785 -74.48911 -74.48911 295.32705 295.32705 471870.94 471870.94 335.78923 335.78923 Loop time of 11.8294 on 1 procs for 1000 steps with 4000 atoms Performance: 7.304 ns/day, 3.286 hours/ns, 84.535 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.053 | 11.053 | 11.053 | 0.0 | 93.43 Neigh | 0.36206 | 0.36206 | 0.36206 | 0.0 | 3.06 Comm | 0.031779 | 0.031779 | 0.031779 | 0.0 | 0.27 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.30556 | 0.30556 | 0.30556 | 0.0 | 2.58 Other | | 0.07724 | | | 0.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4170 ave 4170 max 4170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 147160 ave 147160 max 147160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147160 Ave neighs/atom = 36.79 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 294.40800779549, Press = 337.797011173765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.389 | 5.389 | 5.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 78.168785 78.168785 -74.48911 -74.48911 295.32705 295.32705 471870.94 471870.94 335.78923 335.78923 6000 88.441285 88.441285 -63.634594 -63.634594 294.2011 294.2011 561166.23 561166.23 276.32789 276.32789 Loop time of 9.73894 on 1 procs for 1000 steps with 4000 atoms Performance: 8.872 ns/day, 2.705 hours/ns, 102.681 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0359 | 9.0359 | 9.0359 | 0.0 | 92.78 Neigh | 0.27819 | 0.27819 | 0.27819 | 0.0 | 2.86 Comm | 0.069839 | 0.069839 | 0.069839 | 0.0 | 0.72 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29815 | 0.29815 | 0.29815 | 0.0 | 3.06 Other | | 0.05686 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3835 ave 3835 max 3835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124948 ave 124948 max 124948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124948 Ave neighs/atom = 31.237 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.374418124875, Press = 308.971143214521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.394 | 5.394 | 5.394 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 88.441285 88.441285 -63.634594 -63.634594 294.2011 294.2011 561166.23 561166.23 276.32789 276.32789 7000 95.907335 95.907335 -55.312756 -55.312756 292.54552 292.54552 664731.21 664731.21 216.31055 216.31055 Loop time of 7.78794 on 1 procs for 1000 steps with 4000 atoms Performance: 11.094 ns/day, 2.163 hours/ns, 128.404 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1418 | 7.1418 | 7.1418 | 0.0 | 91.70 Neigh | 0.31245 | 0.31245 | 0.31245 | 0.0 | 4.01 Comm | 0.027487 | 0.027487 | 0.027487 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26945 | 0.26945 | 0.26945 | 0.0 | 3.46 Other | | 0.03673 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3530 ave 3530 max 3530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 104918 ave 104918 max 104918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104918 Ave neighs/atom = 26.2295 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.277852281756, Press = 280.839996807891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.4 | 5.4 | 5.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 95.907335 95.907335 -55.312756 -55.312756 292.54552 292.54552 664731.21 664731.21 216.31055 216.31055 8000 105.29493 105.29493 -45.854882 -45.854882 292.40956 292.40956 787368.28 787368.28 195.59592 195.59592 Loop time of 7.10457 on 1 procs for 1000 steps with 4000 atoms Performance: 12.161 ns/day, 1.973 hours/ns, 140.754 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.301 | 6.301 | 6.301 | 0.0 | 88.69 Neigh | 0.29071 | 0.29071 | 0.29071 | 0.0 | 4.09 Comm | 0.093743 | 0.093743 | 0.093743 | 0.0 | 1.32 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38285 | 0.38285 | 0.38285 | 0.0 | 5.39 Other | | 0.03627 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3294 ave 3294 max 3294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 89218 ave 89218 max 89218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89218 Ave neighs/atom = 22.3045 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.176132370079, Press = 259.036025650632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.406 | 5.406 | 5.406 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 105.29493 105.29493 -45.854882 -45.854882 292.40956 292.40956 787368.28 787368.28 195.59592 195.59592 9000 110.66745 110.66745 -39.517964 -39.517964 290.54386 290.54386 930335.58 930335.58 159.46959 159.46959 Loop time of 6.74244 on 1 procs for 1000 steps with 4000 atoms Performance: 12.814 ns/day, 1.873 hours/ns, 148.314 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0198 | 6.0198 | 6.0198 | 0.0 | 89.28 Neigh | 0.27322 | 0.27322 | 0.27322 | 0.0 | 4.05 Comm | 0.0652 | 0.0652 | 0.0652 | 0.0 | 0.97 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.34805 | 0.34805 | 0.34805 | 0.0 | 5.16 Other | | 0.03611 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3145 ave 3145 max 3145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 75646 ave 75646 max 75646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75646 Ave neighs/atom = 18.9115 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.147872391753, Press = 239.164458251005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.413 | 5.413 | 5.413 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 110.66745 110.66745 -39.517964 -39.517964 290.54386 290.54386 930335.58 930335.58 159.46959 159.46959 10000 118.96417 118.96417 -33.798849 -33.798849 295.53041 295.53041 1101480.3 1101480.3 140.15795 140.15795 Loop time of 5.61798 on 1 procs for 1000 steps with 4000 atoms Performance: 15.379 ns/day, 1.561 hours/ns, 178.000 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8898 | 4.8898 | 4.8898 | 0.0 | 87.04 Neigh | 0.20908 | 0.20908 | 0.20908 | 0.0 | 3.72 Comm | 0.10454 | 0.10454 | 0.10454 | 0.0 | 1.86 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31884 | 0.31884 | 0.31884 | 0.0 | 5.68 Other | | 0.09566 | | | 1.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3003 ave 3003 max 3003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 64122 ave 64122 max 64122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64122 Ave neighs/atom = 16.0305 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.128608580594, Press = 222.574190551661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.421 | 5.421 | 5.421 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 118.96417 118.96417 -33.798849 -33.798849 295.53041 295.53041 1101480.3 1101480.3 140.15795 140.15795 11000 123.63009 123.63009 -28.728309 -28.728309 294.74765 294.74765 1299367.9 1299367.9 117.30467 117.30467 Loop time of 5.16779 on 1 procs for 1000 steps with 4000 atoms Performance: 16.719 ns/day, 1.435 hours/ns, 193.506 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4501 | 4.4501 | 4.4501 | 0.0 | 86.11 Neigh | 0.2452 | 0.2452 | 0.2452 | 0.0 | 4.74 Comm | 0.042632 | 0.042632 | 0.042632 | 0.0 | 0.82 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39463 | 0.39463 | 0.39463 | 0.0 | 7.64 Other | | 0.03521 | | | 0.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2794 ave 2794 max 2794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54422 ave 54422 max 54422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54422 Ave neighs/atom = 13.6055 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.254138899895, Press = 206.972884847057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.429 | 5.429 | 5.429 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 123.63009 123.63009 -28.728309 -28.728309 294.74765 294.74765 1299367.9 1299367.9 117.30467 117.30467 12000 122.12432 122.12432 -24.129611 -24.129611 282.93814 282.93814 1536679.2 1536679.2 99.798969 99.798969 Loop time of 4.79441 on 1 procs for 1000 steps with 4000 atoms Performance: 18.021 ns/day, 1.332 hours/ns, 208.576 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2055 | 4.2055 | 4.2055 | 0.0 | 87.72 Neigh | 0.13735 | 0.13735 | 0.13735 | 0.0 | 2.86 Comm | 0.02165 | 0.02165 | 0.02165 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39458 | 0.39458 | 0.39458 | 0.0 | 8.23 Other | | 0.03527 | | | 0.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2642 ave 2642 max 2642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46280 ave 46280 max 46280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46280 Ave neighs/atom = 11.57 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.256708935823, Press = 193.467468054974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.437 | 5.437 | 5.437 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 122.12432 122.12432 -24.129611 -24.129611 282.93814 282.93814 1536679.2 1536679.2 99.798969 99.798969 13000 132.35649 132.35649 -20.65474 -20.65474 296.01061 296.01061 1813107.7 1813107.7 84.737626 84.737626 Loop time of 3.93387 on 1 procs for 1000 steps with 4000 atoms Performance: 21.963 ns/day, 1.093 hours/ns, 254.203 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4047 | 3.4047 | 3.4047 | 0.0 | 86.55 Neigh | 0.12189 | 0.12189 | 0.12189 | 0.0 | 3.10 Comm | 0.07705 | 0.07705 | 0.07705 | 0.0 | 1.96 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.31498 | 0.31498 | 0.31498 | 0.0 | 8.01 Other | | 0.01519 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2440 ave 2440 max 2440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 39254 ave 39254 max 39254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39254 Ave neighs/atom = 9.8135 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.112704943156, Press = 181.050836580207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.457 | 5.457 | 5.457 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 132.35649 132.35649 -20.65474 -20.65474 296.01061 296.01061 1813107.7 1813107.7 84.737626 84.737626 14000 134.01702 134.01702 -16.815269 -16.815269 291.79529 291.79529 2138912.9 2138912.9 73.528925 73.528925 Loop time of 3.6337 on 1 procs for 1000 steps with 4000 atoms Performance: 23.777 ns/day, 1.009 hours/ns, 275.202 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1495 | 3.1495 | 3.1495 | 0.0 | 86.67 Neigh | 0.063897 | 0.063897 | 0.063897 | 0.0 | 1.76 Comm | 0.079686 | 0.079686 | 0.079686 | 0.0 | 2.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32582 | 0.32582 | 0.32582 | 0.0 | 8.97 Other | | 0.01479 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2286 ave 2286 max 2286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33158 ave 33158 max 33158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33158 Ave neighs/atom = 8.2895 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.061791670416, Press = 169.845118758691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.467 | 5.467 | 5.467 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 134.01702 134.01702 -16.815269 -16.815269 291.79529 291.79529 2138912.9 2138912.9 73.528925 73.528925 15000 135.10884 135.10884 -14.694598 -14.694598 289.80492 289.80492 2520306.4 2520306.4 62.037153 62.037153 Loop time of 3.12271 on 1 procs for 1000 steps with 4000 atoms Performance: 27.668 ns/day, 0.867 hours/ns, 320.234 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5773 | 2.5773 | 2.5773 | 0.0 | 82.53 Neigh | 0.13815 | 0.13815 | 0.13815 | 0.0 | 4.42 Comm | 0.018392 | 0.018392 | 0.018392 | 0.0 | 0.59 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37425 | 0.37425 | 0.37425 | 0.0 | 11.98 Other | | 0.01458 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2132 ave 2132 max 2132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 6.983 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.975981002557, Press = 159.624916783188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.479 | 5.479 | 5.479 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 135.10884 135.10884 -14.694598 -14.694598 289.80492 289.80492 2520306.4 2520306.4 62.037153 62.037153 16000 138.63882 138.63882 -12.329072 -12.329072 292.05763 292.05763 2970150.3 2970150.3 53.433368 53.433368 Loop time of 2.9918 on 1 procs for 1000 steps with 4000 atoms Performance: 28.879 ns/day, 0.831 hours/ns, 334.247 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3911 | 2.3911 | 2.3911 | 0.0 | 79.92 Neigh | 0.13273 | 0.13273 | 0.13273 | 0.0 | 4.44 Comm | 0.01743 | 0.01743 | 0.01743 | 0.0 | 0.58 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.43609 | 0.43609 | 0.43609 | 0.0 | 14.58 Other | | 0.01438 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1985 ave 1985 max 1985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23992 ave 23992 max 23992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23992 Ave neighs/atom = 5.998 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.886958855976, Press = 150.385418699313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.504 | 5.504 | 5.504 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 138.63882 138.63882 -12.329072 -12.329072 292.05763 292.05763 2970150.3 2970150.3 53.433368 53.433368 17000 141.52891 141.52891 -10.663611 -10.663611 294.42676 294.42676 3499483.2 3499483.2 45.111205 45.111205 Loop time of 2.66054 on 1 procs for 1000 steps with 4000 atoms Performance: 32.475 ns/day, 0.739 hours/ns, 375.864 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0746 | 2.0746 | 2.0746 | 0.0 | 77.98 Neigh | 0.067001 | 0.067001 | 0.067001 | 0.0 | 2.52 Comm | 0.056909 | 0.056909 | 0.056909 | 0.0 | 2.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.44746 | 0.44746 | 0.44746 | 0.0 | 16.82 Other | | 0.01451 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1892 ave 1892 max 1892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20676 ave 20676 max 20676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20676 Ave neighs/atom = 5.169 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.933907745223, Press = 141.969828984572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.517 | 5.517 | 5.517 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 141.52891 141.52891 -10.663611 -10.663611 294.42676 294.42676 3499483.2 3499483.2 45.111205 45.111205 18000 142.45643 142.45643 -9.093967 -9.093967 293.18453 293.18453 4126546.2 4126546.2 38.566155 38.566155 Loop time of 2.60722 on 1 procs for 1000 steps with 4000 atoms Performance: 33.139 ns/day, 0.724 hours/ns, 383.550 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.097 | 2.097 | 2.097 | 0.0 | 80.43 Neigh | 0.085733 | 0.085733 | 0.085733 | 0.0 | 3.29 Comm | 0.016085 | 0.016085 | 0.016085 | 0.0 | 0.62 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3741 | 0.3741 | 0.3741 | 0.0 | 14.35 Other | | 0.03423 | | | 1.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1834 ave 1834 max 1834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17392 ave 17392 max 17392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17392 Ave neighs/atom = 4.348 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.970994984765, Press = 134.323579645925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.547 | 5.547 | 5.547 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 142.45643 142.45643 -9.093967 -9.093967 293.18453 293.18453 4126546.2 4126546.2 38.566155 38.566155 19000 142.12368 142.12368 -7.3383524 -7.3383524 289.14444 289.14444 4862400.2 4862400.2 33.042365 33.042365 Loop time of 2.26873 on 1 procs for 1000 steps with 4000 atoms Performance: 38.083 ns/day, 0.630 hours/ns, 440.775 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7804 | 1.7804 | 1.7804 | 0.0 | 78.47 Neigh | 0.11715 | 0.11715 | 0.11715 | 0.0 | 5.16 Comm | 0.016309 | 0.016309 | 0.016309 | 0.0 | 0.72 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34092 | 0.34092 | 0.34092 | 0.0 | 15.03 Other | | 0.01396 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1721 ave 1721 max 1721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 3.6965 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.009814629874, Press = 127.310188269894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.58 | 5.58 | 5.58 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 142.12368 142.12368 -7.3383524 -7.3383524 289.14444 289.14444 4862400.2 4862400.2 33.042365 33.042365 20000 142.87495 142.87495 -6.2871319 -6.2871319 288.56416 288.56416 5724783.1 5724783.1 28.117456 28.117456 Loop time of 2.01769 on 1 procs for 1000 steps with 4000 atoms Performance: 42.821 ns/day, 0.560 hours/ns, 495.615 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4976 | 1.4976 | 1.4976 | 0.0 | 74.23 Neigh | 0.081576 | 0.081576 | 0.081576 | 0.0 | 4.04 Comm | 0.054663 | 0.054663 | 0.054663 | 0.0 | 2.71 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35039 | 0.35039 | 0.35039 | 0.0 | 17.37 Other | | 0.03339 | | | 1.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12560 ave 12560 max 12560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12560 Ave neighs/atom = 3.14 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.035134461231, Press = 120.864259500586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.617 | 5.617 | 5.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 142.87495 142.87495 -6.2871319 -6.2871319 288.56416 288.56416 5724783.1 5724783.1 28.117456 28.117456 21000 144.95112 144.95112 -6.242632 -6.242632 292.49457 292.49457 6737831.2 6737831.2 23.160947 23.160947 Loop time of 2.26301 on 1 procs for 1000 steps with 4000 atoms Performance: 38.179 ns/day, 0.629 hours/ns, 441.890 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6769 | 1.6769 | 1.6769 | 0.0 | 74.10 Neigh | 0.1551 | 0.1551 | 0.1551 | 0.0 | 6.85 Comm | 0.014752 | 0.014752 | 0.014752 | 0.0 | 0.65 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40216 | 0.40216 | 0.40216 | 0.0 | 17.77 Other | | 0.01409 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1494 ave 1494 max 1494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10696 ave 10696 max 10696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10696 Ave neighs/atom = 2.674 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.973043217394, Press = 114.942939218056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.657 | 5.657 | 5.657 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 144.95112 144.95112 -6.242632 -6.242632 292.49457 292.49457 6737831.2 6737831.2 23.160947 23.160947 22000 146.90768 146.90768 -5.0258831 -5.0258831 293.92577 293.92577 7933524.7 7933524.7 19.959631 19.959631 Loop time of 1.73637 on 1 procs for 1000 steps with 4000 atoms Performance: 49.759 ns/day, 0.482 hours/ns, 575.915 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1916 | 1.1916 | 1.1916 | 0.0 | 68.63 Neigh | 0.12781 | 0.12781 | 0.12781 | 0.0 | 7.36 Comm | 0.013634 | 0.013634 | 0.013634 | 0.0 | 0.79 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.37265 | 0.37265 | 0.37265 | 0.0 | 21.46 Other | | 0.03064 | | | 1.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1395 ave 1395 max 1395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9118 ave 9118 max 9118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9118 Ave neighs/atom = 2.2795 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.982621641199, Press = 109.5003060016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.701 | 5.701 | 5.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 146.90768 146.90768 -5.0258831 -5.0258831 293.92577 293.92577 7933524.7 7933524.7 19.959631 19.959631 23000 147.54674 147.54674 -4.1997359 -4.1997359 293.56384 293.56384 9335636.6 9335636.6 17.153985 17.153985 Loop time of 1.67273 on 1 procs for 1000 steps with 4000 atoms Performance: 51.652 ns/day, 0.465 hours/ns, 597.824 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2743 | 1.2743 | 1.2743 | 0.0 | 76.18 Neigh | 0.079229 | 0.079229 | 0.079229 | 0.0 | 4.74 Comm | 0.012835 | 0.012835 | 0.012835 | 0.0 | 0.77 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.29245 | 0.29245 | 0.29245 | 0.0 | 17.48 Other | | 0.01389 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1269 ave 1269 max 1269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7766 ave 7766 max 7766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7766 Ave neighs/atom = 1.9415 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.984455827522, Press = 104.476557352443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.75 | 5.75 | 5.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 147.54674 147.54674 -4.1997359 -4.1997359 293.56384 293.56384 9335636.6 9335636.6 17.153985 17.153985 24000 148.59574 148.59574 -3.6075697 -3.6075697 294.44762 294.44762 10986356 10986356 14.829701 14.829701 Loop time of 1.68629 on 1 procs for 1000 steps with 4000 atoms Performance: 51.237 ns/day, 0.468 hours/ns, 593.018 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1866 | 1.1866 | 1.1866 | 0.0 | 70.37 Neigh | 0.053553 | 0.053553 | 0.053553 | 0.0 | 3.18 Comm | 0.03223 | 0.03223 | 0.03223 | 0.0 | 1.91 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.38023 | 0.38023 | 0.38023 | 0.0 | 22.55 Other | | 0.03365 | | | 2.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1186 ave 1186 max 1186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6702 ave 6702 max 6702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6702 Ave neighs/atom = 1.6755 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.04242059072, Press = 99.8365474165546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.802 | 5.802 | 5.802 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 148.59574 148.59574 -3.6075697 -3.6075697 294.44762 294.44762 10986356 10986356 14.829701 14.829701 25000 150.9908 150.9908 -3.0805882 -3.0805882 298.06154 298.06154 12918024 12918024 12.756962 12.756962 Loop time of 1.8127 on 1 procs for 1000 steps with 4000 atoms Performance: 47.664 ns/day, 0.504 hours/ns, 551.664 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2807 | 1.2807 | 1.2807 | 0.0 | 70.65 Neigh | 0.11652 | 0.11652 | 0.11652 | 0.0 | 6.43 Comm | 0.046576 | 0.046576 | 0.046576 | 0.0 | 2.57 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33552 | 0.33552 | 0.33552 | 0.0 | 18.51 Other | | 0.03335 | | | 1.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1145 ave 1145 max 1145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5748 Ave neighs/atom = 1.437 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.038208865911, Press = 95.5381311806763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.89 | 5.89 | 5.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 150.9908 150.9908 -3.0805882 -3.0805882 298.06154 298.06154 12918024 12918024 12.756962 12.756962 26000 147.80198 147.80198 -2.5063148 -2.5063148 290.78158 290.78158 15186091 15186091 10.456364 10.456364 Loop time of 1.76757 on 1 procs for 1000 steps with 4000 atoms Performance: 48.881 ns/day, 0.491 hours/ns, 565.750 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2774 | 1.2774 | 1.2774 | 0.0 | 72.27 Neigh | 0.080858 | 0.080858 | 0.080858 | 0.0 | 4.57 Comm | 0.021518 | 0.021518 | 0.021518 | 0.0 | 1.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35465 | 0.35465 | 0.35465 | 0.0 | 20.06 Other | | 0.03315 | | | 1.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1033 ave 1033 max 1033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4756 ave 4756 max 4756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4756 Ave neighs/atom = 1.189 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.033260068185, Press = 91.5523904454222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.954 | 5.954 | 5.954 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 147.80198 147.80198 -2.5063148 -2.5063148 290.78158 290.78158 15186091 15186091 10.456364 10.456364 27000 148.39941 148.39941 -2.291938 -2.291938 291.52263 291.52263 17844653 17844653 8.9798399 8.9798399 Loop time of 1.53311 on 1 procs for 1000 steps with 4000 atoms Performance: 56.356 ns/day, 0.426 hours/ns, 652.267 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92587 | 0.92587 | 0.92587 | 0.0 | 60.39 Neigh | 0.20105 | 0.20105 | 0.20105 | 0.0 | 13.11 Comm | 0.01061 | 0.01061 | 0.01061 | 0.0 | 0.69 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.36281 | 0.36281 | 0.36281 | 0.0 | 23.66 Other | | 0.03274 | | | 2.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 983 ave 983 max 983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4034 ave 4034 max 4034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4034 Ave neighs/atom = 1.0085 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.978355166838, Press = 87.8506408017926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.06 | 6.06 | 6.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 148.39941 148.39941 -2.291938 -2.291938 291.52263 291.52263 17844653 17844653 8.9798399 8.9798399 28000 149.40369 149.40369 -1.7766731 -1.7766731 292.46866 292.46866 20958929 20958929 7.6159603 7.6159603 Loop time of 1.64663 on 1 procs for 1000 steps with 4000 atoms Performance: 52.471 ns/day, 0.457 hours/ns, 607.300 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97596 | 0.97596 | 0.97596 | 0.0 | 59.27 Neigh | 0.16121 | 0.16121 | 0.16121 | 0.0 | 9.79 Comm | 0.0098023 | 0.0098023 | 0.0098023 | 0.0 | 0.60 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.44753 | 0.44753 | 0.44753 | 0.0 | 27.18 Other | | 0.0521 | | | 3.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 931 ave 931 max 931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3490 ave 3490 max 3490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3490 Ave neighs/atom = 0.8725 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.916282008084, Press = 84.4062156234222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.178 | 6.178 | 6.178 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 149.40369 149.40369 -1.7766731 -1.7766731 292.46866 292.46866 20958929 20958929 7.6159603 7.6159603 29000 149.22429 149.22429 -1.5933394 -1.5933394 291.76694 291.76694 24612431 24612431 6.5623973 6.5623973 Loop time of 1.614 on 1 procs for 1000 steps with 4000 atoms Performance: 53.532 ns/day, 0.448 hours/ns, 619.579 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0378 | 1.0378 | 1.0378 | 0.0 | 64.30 Neigh | 0.12221 | 0.12221 | 0.12221 | 0.0 | 7.57 Comm | 0.0099239 | 0.0099239 | 0.0099239 | 0.0 | 0.61 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.43185 | 0.43185 | 0.43185 | 0.0 | 26.76 Other | | 0.01219 | | | 0.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 868 ave 868 max 868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2948 ave 2948 max 2948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2948 Ave neighs/atom = 0.737 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.862381404231, Press = 81.1971557828604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.307 | 6.307 | 6.307 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 149.22429 149.22429 -1.5933394 -1.5933394 291.76694 291.76694 24612431 24612431 6.5623973 6.5623973 30000 148.77449 148.77449 -1.5110912 -1.5110912 290.73765 290.73765 28893730 28893730 5.5002628 5.5002628 Loop time of 1.36776 on 1 procs for 1000 steps with 4000 atoms Performance: 63.169 ns/day, 0.380 hours/ns, 731.122 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85318 | 0.85318 | 0.85318 | 0.0 | 62.38 Neigh | 0.14356 | 0.14356 | 0.14356 | 0.0 | 10.50 Comm | 0.0093358 | 0.0093358 | 0.0093358 | 0.0 | 0.68 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3097 | 0.3097 | 0.3097 | 0.0 | 22.64 Other | | 0.05196 | | | 3.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 814 ave 814 max 814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2512 ave 2512 max 2512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2512 Ave neighs/atom = 0.628 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.818893933681, Press = 78.2021749995488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.45 | 6.45 | 6.45 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 148.77449 148.77449 -1.5110912 -1.5110912 290.73765 290.73765 28893730 28893730 5.5002628 5.5002628 31000 149.11515 149.11515 -1.2637052 -1.2637052 290.9181 290.9181 33905035 33905035 4.7118477 4.7118477 Loop time of 1.39403 on 1 procs for 1000 steps with 4000 atoms Performance: 61.979 ns/day, 0.387 hours/ns, 717.347 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72698 | 0.72698 | 0.72698 | 0.0 | 52.15 Neigh | 0.10682 | 0.10682 | 0.10682 | 0.0 | 7.66 Comm | 0.0093734 | 0.0093734 | 0.0093734 | 0.0 | 0.67 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.51862 | 0.51862 | 0.51862 | 0.0 | 37.20 Other | | 0.03219 | | | 2.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 763 ave 763 max 763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2202 ave 2202 max 2202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2202 Ave neighs/atom = 0.5505 Neighbor list builds = 33 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.778801011862, Press = 75.4025048524645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.607 | 6.607 | 6.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 149.11515 149.11515 -1.2637052 -1.2637052 290.9181 290.9181 33905035 33905035 4.7118477 4.7118477 32000 149.47358 149.47358 -1.0685022 -1.0685022 291.23386 291.23386 39779663 39779663 4.0247437 4.0247437 Loop time of 1.20458 on 1 procs for 1000 steps with 4000 atoms Performance: 71.726 ns/day, 0.335 hours/ns, 830.167 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67021 | 0.67021 | 0.67021 | 0.0 | 55.64 Neigh | 0.088743 | 0.088743 | 0.088743 | 0.0 | 7.37 Comm | 0.048909 | 0.048909 | 0.048909 | 0.0 | 4.06 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.34503 | 0.34503 | 0.34503 | 0.0 | 28.64 Other | | 0.05166 | | | 4.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 727 ave 727 max 727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1820 ave 1820 max 1820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1820 Ave neighs/atom = 0.455 Neighbor list builds = 35 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.736377333513, Press = 72.7817570281965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.838 | 6.838 | 6.838 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 149.47358 149.47358 -1.0685022 -1.0685022 291.23386 291.23386 39779663 39779663 4.0247437 4.0247437 33000 149.37764 149.37764 -0.8202477 -0.8202477 290.56801 290.56801 46650168 46650168 3.4443397 3.4443397 Loop time of 1.46102 on 1 procs for 1000 steps with 4000 atoms Performance: 59.137 ns/day, 0.406 hours/ns, 684.454 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74438 | 0.74438 | 0.74438 | 0.0 | 50.95 Neigh | 0.15869 | 0.15869 | 0.15869 | 0.0 | 10.86 Comm | 0.0090351 | 0.0090351 | 0.0090351 | 0.0 | 0.62 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.49727 | 0.49727 | 0.49727 | 0.0 | 34.04 Other | | 0.05161 | | | 3.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 710 ave 710 max 710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1582 ave 1582 max 1582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582 Ave neighs/atom = 0.3955 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.704005453086, Press = 70.3243910991724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 149.37764 149.37764 -0.8202477 -0.8202477 290.56801 290.56801 46650168 46650168 3.4443397 3.4443397 34000 153.51631 153.51631 -0.76601748 -0.76601748 298.46961 298.46961 54699446 54699446 2.9985684 2.9985684 Loop time of 1.25989 on 1 procs for 1000 steps with 4000 atoms Performance: 68.577 ns/day, 0.350 hours/ns, 793.718 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66988 | 0.66988 | 0.66988 | 0.0 | 53.17 Neigh | 0.18017 | 0.18017 | 0.18017 | 0.0 | 14.30 Comm | 0.0087707 | 0.0087707 | 0.0087707 | 0.0 | 0.70 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.36954 | 0.36954 | 0.36954 | 0.0 | 29.33 Other | | 0.0315 | | | 2.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 683 ave 683 max 683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1248 ave 1248 max 1248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1248 Ave neighs/atom = 0.312 Neighbor list builds = 39 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.697715192832, Press = 68.0172837531429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.307 | 7.307 | 7.307 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 153.51631 153.51631 -0.76601748 -0.76601748 298.46961 298.46961 54699446 54699446 2.9985684 2.9985684 35000 152.80105 152.80105 -0.69761231 -0.69761231 296.95357 296.95357 64141600 64141600 2.5500488 2.5500488 Loop time of 1.16194 on 1 procs for 1000 steps with 4000 atoms Performance: 74.358 ns/day, 0.323 hours/ns, 860.628 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58021 | 0.58021 | 0.58021 | 0.0 | 49.93 Neigh | 0.13818 | 0.13818 | 0.13818 | 0.0 | 11.89 Comm | 0.028326 | 0.028326 | 0.028326 | 0.0 | 2.44 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38421 | 0.38421 | 0.38421 | 0.0 | 33.07 Other | | 0.03098 | | | 2.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 635 ave 635 max 635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1054 ave 1054 max 1054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1054 Ave neighs/atom = 0.2635 Neighbor list builds = 41 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.726354116387, Press = 65.8481929168093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.615 | 7.615 | 7.615 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 152.80105 152.80105 -0.69761231 -0.69761231 296.95357 296.95357 64141600 64141600 2.5500488 2.5500488 36000 149.63562 149.63562 -0.48796194 -0.48796194 290.42424 290.42424 75180511 75180511 2.1269983 2.1269983 Loop time of 1.43728 on 1 procs for 1000 steps with 4000 atoms Performance: 60.114 ns/day, 0.399 hours/ns, 695.759 timesteps/s 32.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65006 | 0.65006 | 0.65006 | 0.0 | 45.23 Neigh | 0.255 | 0.255 | 0.255 | 0.0 | 17.74 Comm | 0.0087693 | 0.0087693 | 0.0087693 | 0.0 | 0.61 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.00 Modify | 0.49195 | 0.49195 | 0.49195 | 0.0 | 34.23 Other | | 0.03146 | | | 2.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 582 ave 582 max 582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916 Ave neighs/atom = 0.229 Neighbor list builds = 43 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.730950730004, Press = 63.8056050040808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.043 | 8.043 | 8.043 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 149.63562 149.63562 -0.48796194 -0.48796194 290.42424 290.42424 75180511 75180511 2.1269983 2.1269983 37000 148.75335 148.75335 -0.51457668 -0.51457668 288.76893 288.76893 88117849 88117849 1.7989687 1.7989687 Loop time of 1.40374 on 1 procs for 1000 steps with 4000 atoms Performance: 61.550 ns/day, 0.390 hours/ns, 712.380 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71785 | 0.71785 | 0.71785 | 0.0 | 51.14 Neigh | 0.17414 | 0.17414 | 0.17414 | 0.0 | 12.41 Comm | 0.0081148 | 0.0081148 | 0.0081148 | 0.0 | 0.58 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.49223 | 0.49223 | 0.49223 | 0.0 | 35.07 Other | | 0.01137 | | | 0.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 552 ave 552 max 552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 788 ave 788 max 788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788 Ave neighs/atom = 0.197 Neighbor list builds = 42 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.754339578728, Press = 61.8798395191594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.422 | 8.422 | 8.422 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 148.75335 148.75335 -0.51457668 -0.51457668 288.76893 288.76893 88117849 88117849 1.7989687 1.7989687 38000 151.27965 151.27965 -0.41084679 -0.41084679 293.45556 293.45556 1.0323053e+08 1.0323053e+08 1.5719784 1.5719784 Loop time of 1.43665 on 1 procs for 1000 steps with 4000 atoms Performance: 60.140 ns/day, 0.399 hours/ns, 696.066 timesteps/s 32.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64046 | 0.64046 | 0.64046 | 0.0 | 44.58 Neigh | 0.24404 | 0.24404 | 0.24404 | 0.0 | 16.99 Comm | 0.028217 | 0.028217 | 0.028217 | 0.0 | 1.96 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.47246 | 0.47246 | 0.47246 | 0.0 | 32.89 Other | | 0.05144 | | | 3.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 523 ave 523 max 523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 728 ave 728 max 728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728 Ave neighs/atom = 0.182 Neighbor list builds = 45 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.7710296231, Press = 60.0615783346886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.944 | 8.944 | 8.944 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 151.27965 151.27965 -0.41084679 -0.41084679 293.45556 293.45556 1.0323053e+08 1.0323053e+08 1.5719784 1.5719784 39000 151.545 151.545 -0.35405582 -0.35405582 293.85903 293.85903 1.208966e+08 1.208966e+08 1.340787 1.340787 Loop time of 1.32431 on 1 procs for 1000 steps with 4000 atoms Performance: 65.242 ns/day, 0.368 hours/ns, 755.112 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66312 | 0.66312 | 0.66312 | 0.0 | 50.07 Neigh | 0.19347 | 0.19347 | 0.19347 | 0.0 | 14.61 Comm | 0.047918 | 0.047918 | 0.047918 | 0.0 | 3.62 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40898 | 0.40898 | 0.40898 | 0.0 | 30.88 Other | | 0.01079 | | | 0.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 493 ave 493 max 493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 622 ave 622 max 622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622 Ave neighs/atom = 0.1555 Neighbor list builds = 47 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.771713744472, Press = 58.3426504266671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.522 | 9.522 | 9.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 151.545 151.545 -0.35405582 -0.35405582 293.85903 293.85903 1.208966e+08 1.208966e+08 1.340787 1.340787 40000 150.70701 150.70701 -0.31677704 -0.31677704 292.16576 292.16576 1.4152636e+08 1.4152636e+08 1.1394659 1.1394659 Loop time of 1.28467 on 1 procs for 1000 steps with 4000 atoms Performance: 67.255 ns/day, 0.357 hours/ns, 778.412 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54642 | 0.54642 | 0.54642 | 0.0 | 42.53 Neigh | 0.30236 | 0.30236 | 0.30236 | 0.0 | 23.54 Comm | 0.027536 | 0.027536 | 0.027536 | 0.0 | 2.14 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.39769 | 0.39769 | 0.39769 | 0.0 | 30.96 Other | | 0.01062 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 462 ave 462 max 462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516 ave 516 max 516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516 Ave neighs/atom = 0.129 Neighbor list builds = 49 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.763622998911, Press = 56.7155890891742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.16 | 10.16 | 10.16 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 150.70701 150.70701 -0.31677704 -0.31677704 292.16576 292.16576 1.4152636e+08 1.4152636e+08 1.1394659 1.1394659 41000 150.66285 150.66285 -0.35156622 -0.35156622 292.14763 292.14763 1.6566469e+08 1.6566469e+08 0.97135135 0.97135135 Loop time of 1.30749 on 1 procs for 1000 steps with 4000 atoms Performance: 66.081 ns/day, 0.363 hours/ns, 764.823 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48647 | 0.48647 | 0.48647 | 0.0 | 37.21 Neigh | 0.24787 | 0.24787 | 0.24787 | 0.0 | 18.96 Comm | 0.027896 | 0.027896 | 0.027896 | 0.0 | 2.13 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.53455 | 0.53455 | 0.53455 | 0.0 | 40.88 Other | | 0.01068 | | | 0.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 438 ave 438 max 438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 430 ave 430 max 430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430 Ave neighs/atom = 0.1075 Neighbor list builds = 52 Dangerous builds = 0 if "${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 165664686.455338 A^3 has become larger than 143481684.999044 A^3. Aborting calculation. Total wall time: 0:03:09