# 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 ${latticeconst_converted} lattice fcc 5.23518647998571 Lattice spacing in x,y,z = 5.23519 5.23519 5.23519 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.3519 52.3519 52.3519) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000478029 secs variable mass_converted equal 39.948*${_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 ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 -210.40147 -210.40147 -341.25757 -341.25757 253.15 253.15 143481.68 143481.68 974.12929 974.12929 1000 -74.351821 -74.351821 -194.93262 -194.93262 233.27174 233.27174 194333.84 194333.84 1452.2803 1452.2803 Loop time of 28.5326 on 1 procs for 1000 steps with 4000 atoms Performance: 3.028 ns/day, 7.926 hours/ns, 35.048 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.551 | 27.551 | 27.551 | 0.0 | 96.56 Neigh | 0.47517 | 0.47517 | 0.47517 | 0.0 | 1.67 Comm | 0.10251 | 0.10251 | 0.10251 | 0.0 | 0.36 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.32547 | 0.32547 | 0.32547 | 0.0 | 1.14 Other | | 0.07855 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861 ave 5861 max 5861 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: 355782 ave 355782 max 355782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 355782 Ave neighs/atom = 88.9455 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -74.351821 -74.351821 -194.93262 -194.93262 233.27174 233.27174 194333.84 194333.84 1452.2803 1452.2803 2000 -13.278217 -13.278217 -144.19475 -144.19475 253.26691 253.26691 255843.68 255843.68 741.70106 741.70106 Loop time of 20.4429 on 1 procs for 1000 steps with 4000 atoms Performance: 4.226 ns/day, 5.679 hours/ns, 48.917 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.564 | 19.564 | 19.564 | 0.0 | 95.70 Neigh | 0.38562 | 0.38562 | 0.38562 | 0.0 | 1.89 Comm | 0.080409 | 0.080409 | 0.080409 | 0.0 | 0.39 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.35375 | 0.35375 | 0.35375 | 0.0 | 1.73 Other | | 0.05867 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5299 ave 5299 max 5299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269982 ave 269982 max 269982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269982 Ave neighs/atom = 67.4955 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13.278217 -13.278217 -144.19475 -144.19475 253.26691 253.26691 255843.68 255843.68 741.70106 741.70106 3000 13.446209 13.446209 -116.09324 -116.09324 250.60284 250.60284 313546.05 313546.05 482.98969 482.98969 Loop time of 16.2801 on 1 procs for 1000 steps with 4000 atoms Performance: 5.307 ns/day, 4.522 hours/ns, 61.425 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.444 | 15.444 | 15.444 | 0.0 | 94.86 Neigh | 0.27742 | 0.27742 | 0.27742 | 0.0 | 1.70 Comm | 0.076829 | 0.076829 | 0.076829 | 0.0 | 0.47 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.46424 | 0.46424 | 0.46424 | 0.0 | 2.85 Other | | 0.01753 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222408 ave 222408 max 222408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222408 Ave neighs/atom = 55.602 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.38 | 5.38 | 5.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 13.446209 13.446209 -116.09324 -116.09324 250.60284 250.60284 313546.05 313546.05 482.98969 482.98969 4000 35.078244 35.078244 -98.121734 -98.121734 257.68439 257.68439 374445.91 374445.91 345.4121 345.4121 Loop time of 13.4933 on 1 procs for 1000 steps with 4000 atoms Performance: 6.403 ns/day, 3.748 hours/ns, 74.111 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.814 | 12.814 | 12.814 | 0.0 | 94.96 Neigh | 0.27266 | 0.27266 | 0.27266 | 0.0 | 2.02 Comm | 0.03448 | 0.03448 | 0.03448 | 0.0 | 0.26 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.33473 | 0.33473 | 0.33473 | 0.0 | 2.48 Other | | 0.03781 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 187240 ave 187240 max 187240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187240 Ave neighs/atom = 46.81 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.384 | 5.384 | 5.384 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 35.078244 35.078244 -98.121734 -98.121734 257.68439 257.68439 374445.91 374445.91 345.4121 345.4121 5000 48.234755 48.234755 -81.487441 -81.487441 250.95639 250.95639 443398.83 443398.83 275.12823 275.12823 Loop time of 12.1469 on 1 procs for 1000 steps with 4000 atoms Performance: 7.113 ns/day, 3.374 hours/ns, 82.326 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.367 | 11.367 | 11.367 | 0.0 | 93.58 Neigh | 0.31841 | 0.31841 | 0.31841 | 0.0 | 2.62 Comm | 0.092113 | 0.092113 | 0.092113 | 0.0 | 0.76 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.35214 | 0.35214 | 0.35214 | 0.0 | 2.90 Other | | 0.01697 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4236 ave 4236 max 4236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 157206 ave 157206 max 157206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157206 Ave neighs/atom = 39.3015 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 251.275631733212, Press = 273.117097338083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.389 | 5.389 | 5.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 48.234755 48.234755 -81.487441 -81.487441 250.95639 250.95639 443398.83 443398.83 275.12823 275.12823 6000 59.943044 59.943044 -71.6955 -71.6955 254.66369 254.66369 521458.02 521458.02 225.07093 225.07093 Loop time of 10.2301 on 1 procs for 1000 steps with 4000 atoms Performance: 8.446 ns/day, 2.842 hours/ns, 97.751 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.439 | 9.439 | 9.439 | 0.0 | 92.27 Neigh | 0.26596 | 0.26596 | 0.26596 | 0.0 | 2.60 Comm | 0.070414 | 0.070414 | 0.070414 | 0.0 | 0.69 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41788 | 0.41788 | 0.41788 | 0.0 | 4.08 Other | | 0.03679 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3948 ave 3948 max 3948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134544 ave 134544 max 134544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134544 Ave neighs/atom = 33.636 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.65639215192, Press = 247.64973271368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.389 | 5.389 | 5.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 59.943044 59.943044 -71.6955 -71.6955 254.66369 254.66369 521458.02 521458.02 225.07093 225.07093 7000 71.29703 71.29703 -60.695091 -60.695091 255.34771 255.34771 614497.79 614497.79 195.03626 195.03626 Loop time of 9.28453 on 1 procs for 1000 steps with 4000 atoms Performance: 9.306 ns/day, 2.579 hours/ns, 107.706 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5335 | 8.5335 | 8.5335 | 0.0 | 91.91 Neigh | 0.21725 | 0.21725 | 0.21725 | 0.0 | 2.34 Comm | 0.049028 | 0.049028 | 0.049028 | 0.0 | 0.53 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44805 | 0.44805 | 0.44805 | 0.0 | 4.83 Other | | 0.03666 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3757 ave 3757 max 3757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 114806 ave 114806 max 114806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114806 Ave neighs/atom = 28.7015 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.972654230135, Press = 232.408175316993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.394 | 5.394 | 5.394 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 71.29703 71.29703 -60.695091 -60.695091 255.34771 255.34771 614497.79 614497.79 195.03626 195.03626 8000 78.199542 78.199542 -52.615201 -52.615201 253.06999 253.06999 722368.59 722368.59 168.1946 168.1946 Loop time of 8.00291 on 1 procs for 1000 steps with 4000 atoms Performance: 10.796 ns/day, 2.223 hours/ns, 124.955 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2476 | 7.2476 | 7.2476 | 0.0 | 90.56 Neigh | 0.23305 | 0.23305 | 0.23305 | 0.0 | 2.91 Comm | 0.047602 | 0.047602 | 0.047602 | 0.0 | 0.59 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43818 | 0.43818 | 0.43818 | 0.0 | 5.48 Other | | 0.03643 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3522 ave 3522 max 3522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 98464 ave 98464 max 98464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98464 Ave neighs/atom = 24.616 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.08064529904, Press = 215.487917708442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.4 | 5.4 | 5.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 78.199542 78.199542 -52.615201 -52.615201 253.06999 253.06999 722368.59 722368.59 168.1946 168.1946 9000 87.27022 87.27022 -45.170794 -45.170794 256.21612 256.21612 849492.72 849492.72 140.65681 140.65681 Loop time of 7.2629 on 1 procs for 1000 steps with 4000 atoms Performance: 11.896 ns/day, 2.017 hours/ns, 137.686 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7175 | 6.7175 | 6.7175 | 0.0 | 92.49 Neigh | 0.20603 | 0.20603 | 0.20603 | 0.0 | 2.84 Comm | 0.046011 | 0.046011 | 0.046011 | 0.0 | 0.63 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27709 | 0.27709 | 0.27709 | 0.0 | 3.82 Other | | 0.01628 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3299 ave 3299 max 3299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 83794 ave 83794 max 83794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83794 Ave neighs/atom = 20.9485 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.116581851815, Press = 200.756909299949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.406 | 5.406 | 5.406 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 87.27022 87.27022 -45.170794 -45.170794 256.21612 256.21612 849492.72 849492.72 140.65681 140.65681 10000 93.15219 93.15219 -38.707192 -38.707192 255.09091 255.09091 997762.63 997762.63 121.82615 121.82615 Loop time of 6.36032 on 1 procs for 1000 steps with 4000 atoms Performance: 13.584 ns/day, 1.767 hours/ns, 157.225 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6485 | 5.6485 | 5.6485 | 0.0 | 88.81 Neigh | 0.1743 | 0.1743 | 0.1743 | 0.0 | 2.74 Comm | 0.064601 | 0.064601 | 0.064601 | 0.0 | 1.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41708 | 0.41708 | 0.41708 | 0.0 | 6.56 Other | | 0.05576 | | | 0.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3019 ave 3019 max 3019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71178 ave 71178 max 71178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71178 Ave neighs/atom = 17.7945 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.102177868425, Press = 187.203539151574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.413 | 5.413 | 5.413 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 93.15219 93.15219 -38.707192 -38.707192 255.09091 255.09091 997762.63 997762.63 121.82615 121.82615 11000 97.494202 97.494202 -32.467161 -32.467161 251.41907 251.41907 1175124.4 1175124.4 106.16043 106.16043 Loop time of 5.61363 on 1 procs for 1000 steps with 4000 atoms Performance: 15.391 ns/day, 1.559 hours/ns, 178.138 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7249 | 4.7249 | 4.7249 | 0.0 | 84.17 Neigh | 0.24157 | 0.24157 | 0.24157 | 0.0 | 4.30 Comm | 0.12345 | 0.12345 | 0.12345 | 0.0 | 2.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.50785 | 0.50785 | 0.50785 | 0.0 | 9.05 Other | | 0.01583 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2848 ave 2848 max 2848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 60620 ave 60620 max 60620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60620 Ave neighs/atom = 15.155 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.128616424987, Press = 175.550303440185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.421 | 5.421 | 5.421 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 97.494202 97.494202 -32.467161 -32.467161 251.41907 251.41907 1175124.4 1175124.4 106.16043 106.16043 12000 101.02085 101.02085 -28.383546 -28.383546 250.34157 250.34157 1382174 1382174 92.97859 92.97859 Loop time of 4.7211 on 1 procs for 1000 steps with 4000 atoms Performance: 18.301 ns/day, 1.311 hours/ns, 211.815 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0836 | 4.0836 | 4.0836 | 0.0 | 86.50 Neigh | 0.21381 | 0.21381 | 0.21381 | 0.0 | 4.53 Comm | 0.021943 | 0.021943 | 0.021943 | 0.0 | 0.46 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36629 | 0.36629 | 0.36629 | 0.0 | 7.76 Other | | 0.03545 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2688 ave 2688 max 2688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 51622 ave 51622 max 51622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51622 Ave neighs/atom = 12.9055 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.146274226261, Press = 164.663565880071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.429 | 5.429 | 5.429 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 101.02085 101.02085 -28.383546 -28.383546 250.34157 250.34157 1382174 1382174 92.97859 92.97859 13000 104.93441 104.93441 -24.617086 -24.617086 250.62615 250.62615 1628983.6 1628983.6 76.344559 76.344559 Loop time of 4.56379 on 1 procs for 1000 steps with 4000 atoms Performance: 18.932 ns/day, 1.268 hours/ns, 219.116 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8116 | 3.8116 | 3.8116 | 0.0 | 83.52 Neigh | 0.14715 | 0.14715 | 0.14715 | 0.0 | 3.22 Comm | 0.10347 | 0.10347 | 0.10347 | 0.0 | 2.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44571 | 0.44571 | 0.44571 | 0.0 | 9.77 Other | | 0.05582 | | | 1.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2541 ave 2541 max 2541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44010 ave 44010 max 44010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44010 Ave neighs/atom = 11.0025 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.138644409051, Press = 154.915560455823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.447 | 5.447 | 5.447 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 104.93441 104.93441 -24.617086 -24.617086 250.62615 250.62615 1628983.6 1628983.6 76.344559 76.344559 14000 109.63546 109.63546 -20.394162 -20.394162 251.55112 251.55112 1916935.9 1916935.9 66.889642 66.889642 Loop time of 3.64773 on 1 procs for 1000 steps with 4000 atoms Performance: 23.686 ns/day, 1.013 hours/ns, 274.143 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0794 | 3.0794 | 3.0794 | 0.0 | 84.42 Neigh | 0.15791 | 0.15791 | 0.15791 | 0.0 | 4.33 Comm | 0.060112 | 0.060112 | 0.060112 | 0.0 | 1.65 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.29529 | 0.29529 | 0.29529 | 0.0 | 8.10 Other | | 0.05502 | | | 1.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37270 ave 37270 max 37270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37270 Ave neighs/atom = 9.3175 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.009695540441, Press = 145.861312675231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.457 | 5.457 | 5.457 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 109.63546 109.63546 -20.394162 -20.394162 251.55112 251.55112 1916935.9 1916935.9 66.889642 66.889642 15000 112.81408 112.81408 -17.409804 -17.409804 251.92694 251.92694 2257114.6 2257114.6 57.350254 57.350254 Loop time of 3.39165 on 1 procs for 1000 steps with 4000 atoms Performance: 25.474 ns/day, 0.942 hours/ns, 294.842 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8861 | 2.8861 | 2.8861 | 0.0 | 85.09 Neigh | 0.17235 | 0.17235 | 0.17235 | 0.0 | 5.08 Comm | 0.043239 | 0.043239 | 0.043239 | 0.0 | 1.27 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.23484 | 0.23484 | 0.23484 | 0.0 | 6.92 Other | | 0.05505 | | | 1.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2191 ave 2191 max 2191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31792 ave 31792 max 31792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31792 Ave neighs/atom = 7.948 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.875664385983, Press = 137.577398062464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.467 | 5.467 | 5.467 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 112.81408 112.81408 -17.409804 -17.409804 251.92694 251.92694 2257114.6 2257114.6 57.350254 57.350254 16000 115.50229 115.50229 -15.022251 -15.022251 252.50858 252.50858 2657526 2657526 49.854777 49.854777 Loop time of 3.14436 on 1 procs for 1000 steps with 4000 atoms Performance: 27.478 ns/day, 0.873 hours/ns, 318.029 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6835 | 2.6835 | 2.6835 | 0.0 | 85.34 Neigh | 0.081517 | 0.081517 | 0.081517 | 0.0 | 2.59 Comm | 0.058008 | 0.058008 | 0.058008 | 0.0 | 1.84 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30664 | 0.30664 | 0.30664 | 0.0 | 9.75 Other | | 0.01462 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2068 ave 2068 max 2068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26992 ave 26992 max 26992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26992 Ave neighs/atom = 6.748 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.900390170849, Press = 129.98622933577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.491 | 5.491 | 5.491 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 115.50229 115.50229 -15.022251 -15.022251 252.50858 252.50858 2657526 2657526 49.854777 49.854777 17000 118.26367 118.26367 -12.3162 -12.3162 252.61561 252.61561 3133523 3133523 42.708783 42.708783 Loop time of 3.01111 on 1 procs for 1000 steps with 4000 atoms Performance: 28.694 ns/day, 0.836 hours/ns, 332.103 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4607 | 2.4607 | 2.4607 | 0.0 | 81.72 Neigh | 0.10915 | 0.10915 | 0.10915 | 0.0 | 3.62 Comm | 0.038022 | 0.038022 | 0.038022 | 0.0 | 1.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34826 | 0.34826 | 0.34826 | 0.0 | 11.57 Other | | 0.05499 | | | 1.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1981 ave 1981 max 1981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23146 ave 23146 max 23146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23146 Ave neighs/atom = 5.7865 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.913359978712, Press = 123.057483926419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.503 | 5.503 | 5.503 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 118.26367 118.26367 -12.3162 -12.3162 252.61561 252.61561 3133523 3133523 42.708783 42.708783 18000 117.84834 117.84834 -10.977376 -10.977376 249.22208 249.22208 3692109 3692109 34.754092 34.754092 Loop time of 2.59404 on 1 procs for 1000 steps with 4000 atoms Performance: 33.307 ns/day, 0.721 hours/ns, 385.499 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0564 | 2.0564 | 2.0564 | 0.0 | 79.27 Neigh | 0.10724 | 0.10724 | 0.10724 | 0.0 | 4.13 Comm | 0.051311 | 0.051311 | 0.051311 | 0.0 | 1.98 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30464 | 0.30464 | 0.30464 | 0.0 | 11.74 Other | | 0.07444 | | | 2.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1884 ave 1884 max 1884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 4.8995 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.995133694722, Press = 116.651206167483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.532 | 5.532 | 5.532 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 117.84834 117.84834 -10.977376 -10.977376 249.22208 249.22208 3692109 3692109 34.754092 34.754092 19000 120.89274 120.89274 -8.9821363 -8.9821363 251.25175 251.25175 4350409.4 4350409.4 30.890857 30.890857 Loop time of 2.65935 on 1 procs for 1000 steps with 4000 atoms Performance: 32.489 ns/day, 0.739 hours/ns, 376.032 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1204 | 2.1204 | 2.1204 | 0.0 | 79.73 Neigh | 0.10401 | 0.10401 | 0.10401 | 0.0 | 3.91 Comm | 0.075895 | 0.075895 | 0.075895 | 0.0 | 2.85 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34516 | 0.34516 | 0.34516 | 0.0 | 12.98 Other | | 0.01384 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1747 ave 1747 max 1747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16664 ave 16664 max 16664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16664 Ave neighs/atom = 4.166 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.981486921623, Press = 110.750439651218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.563 | 5.563 | 5.563 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 120.89274 120.89274 -8.9821363 -8.9821363 251.25175 251.25175 4350409.4 4350409.4 30.890857 30.890857 20000 122.9113 122.9113 -7.5097763 -7.5097763 252.30842 252.30842 5126781.2 5126781.2 26.2851 26.2851 Loop time of 2.52084 on 1 procs for 1000 steps with 4000 atoms Performance: 34.274 ns/day, 0.700 hours/ns, 396.693 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9535 | 1.9535 | 1.9535 | 0.0 | 77.49 Neigh | 0.084167 | 0.084167 | 0.084167 | 0.0 | 3.34 Comm | 0.035444 | 0.035444 | 0.035444 | 0.0 | 1.41 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.43396 | 0.43396 | 0.43396 | 0.0 | 17.21 Other | | 0.01373 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1656 ave 1656 max 1656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14288 ave 14288 max 14288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14288 Ave neighs/atom = 3.572 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.992206279739, Press = 105.312129888743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.58 | 5.58 | 5.58 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 122.9113 122.9113 -7.5097763 -7.5097763 252.30842 252.30842 5126781.2 5126781.2 26.2851 26.2851 21000 124.00335 124.00335 -6.8303117 -6.8303117 253.10658 253.10658 6042387.3 6042387.3 22.379481 22.379481 Loop time of 2.2907 on 1 procs for 1000 steps with 4000 atoms Performance: 37.718 ns/day, 0.636 hours/ns, 436.549 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8264 | 1.8264 | 1.8264 | 0.0 | 79.73 Neigh | 0.063071 | 0.063071 | 0.063071 | 0.0 | 2.75 Comm | 0.034531 | 0.034531 | 0.034531 | 0.0 | 1.51 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33329 | 0.33329 | 0.33329 | 0.0 | 14.55 Other | | 0.03339 | | | 1.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1537 ave 1537 max 1537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12140 ave 12140 max 12140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12140 Ave neighs/atom = 3.035 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.012349053767, Press = 100.289875486066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.616 | 5.616 | 5.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 124.00335 124.00335 -6.8303117 -6.8303117 253.10658 253.10658 6042387.3 6042387.3 22.379481 22.379481 22000 125.24138 125.24138 -5.8460706 -5.8460706 253.59756 253.59756 7115880.1 7115880.1 19.081279 19.081279 Loop time of 2.60064 on 1 procs for 1000 steps with 4000 atoms Performance: 33.223 ns/day, 0.722 hours/ns, 384.521 timesteps/s 32.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9104 | 1.9104 | 1.9104 | 0.0 | 73.46 Neigh | 0.1014 | 0.1014 | 0.1014 | 0.0 | 3.90 Comm | 0.074619 | 0.074619 | 0.074619 | 0.0 | 2.87 Output | 0.02276 | 0.02276 | 0.02276 | 0.0 | 0.88 Modify | 0.45717 | 0.45717 | 0.45717 | 0.0 | 17.58 Other | | 0.03426 | | | 1.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1451 ave 1451 max 1451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10200 ave 10200 max 10200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10200 Ave neighs/atom = 2.55 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.996388298116, Press = 95.6371152993749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.657 | 5.657 | 5.657 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 125.24138 125.24138 -5.8460706 -5.8460706 253.59756 253.59756 7115880.1 7115880.1 19.081279 19.081279 23000 126.20568 126.20568 -5.2090235 -5.2090235 254.23066 254.23066 8382320.8 8382320.8 16.307607 16.307607 Loop time of 2.34757 on 1 procs for 1000 steps with 4000 atoms Performance: 36.804 ns/day, 0.652 hours/ns, 425.973 timesteps/s 32.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5259 | 1.5259 | 1.5259 | 0.0 | 65.00 Neigh | 0.079265 | 0.079265 | 0.079265 | 0.0 | 3.38 Comm | 0.033559 | 0.033559 | 0.033559 | 0.0 | 1.43 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.65528 | 0.65528 | 0.65528 | 0.0 | 27.91 Other | | 0.0535 | | | 2.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1381 ave 1381 max 1381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8780 ave 8780 max 8780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8780 Ave neighs/atom = 2.195 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.014576139594, Press = 91.3323289395774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.725 | 5.725 | 5.725 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 126.20568 126.20568 -5.2090235 -5.2090235 254.23066 254.23066 8382320.8 8382320.8 16.307607 16.307607 24000 124.48494 124.48494 -4.2333583 -4.2333583 249.01428 249.01428 9863655.2 9863655.2 13.83614 13.83614 Loop time of 2.16196 on 1 procs for 1000 steps with 4000 atoms Performance: 39.964 ns/day, 0.601 hours/ns, 462.543 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5063 | 1.5063 | 1.5063 | 0.0 | 69.67 Neigh | 0.19798 | 0.19798 | 0.19798 | 0.0 | 9.16 Comm | 0.052898 | 0.052898 | 0.052898 | 0.0 | 2.45 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35151 | 0.35151 | 0.35151 | 0.0 | 16.26 Other | | 0.05327 | | | 2.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1310 ave 1310 max 1310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7558 ave 7558 max 7558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7558 Ave neighs/atom = 1.8895 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.975064114538, Press = 87.3352005496007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.775 | 5.775 | 5.775 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 124.48494 124.48494 -4.2333583 -4.2333583 249.01428 249.01428 9863655.2 9863655.2 13.83614 13.83614 25000 126.85554 126.85554 -3.8042692 -3.8042692 252.77026 252.77026 11610956 11610956 11.805327 11.805327 Loop time of 1.88149 on 1 procs for 1000 steps with 4000 atoms Performance: 45.921 ns/day, 0.523 hours/ns, 531.493 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2484 | 1.2484 | 1.2484 | 0.0 | 66.35 Neigh | 0.089239 | 0.089239 | 0.089239 | 0.0 | 4.74 Comm | 0.012767 | 0.012767 | 0.012767 | 0.0 | 0.68 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.45742 | 0.45742 | 0.45742 | 0.0 | 24.31 Other | | 0.07364 | | | 3.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1222 ave 1222 max 1222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6384 ave 6384 max 6384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6384 Ave neighs/atom = 1.596 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.993275566675, Press = 83.6287137721756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.83 | 5.83 | 5.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 126.85554 126.85554 -3.8042692 -3.8042692 252.77026 252.77026 11610956 11610956 11.805327 11.805327 26000 128.02113 128.02113 -3.2890761 -3.2890761 254.0285 254.0285 13657848 13657848 10.103489 10.103489 Loop time of 1.87676 on 1 procs for 1000 steps with 4000 atoms Performance: 46.037 ns/day, 0.521 hours/ns, 532.834 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.253 | 1.253 | 1.253 | 0.0 | 66.77 Neigh | 0.099892 | 0.099892 | 0.099892 | 0.0 | 5.32 Comm | 0.031699 | 0.031699 | 0.031699 | 0.0 | 1.69 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45976 | 0.45976 | 0.45976 | 0.0 | 24.50 Other | | 0.03233 | | | 1.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1146 ave 1146 max 1146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5314 ave 5314 max 5314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5314 Ave neighs/atom = 1.3285 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.99847667251, Press = 80.1816177704771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.921 | 5.921 | 5.921 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 128.02113 128.02113 -3.2890761 -3.2890761 254.0285 254.0285 13657848 13657848 10.103489 10.103489 27000 127.58664 127.58664 -2.582267 -2.582267 251.82058 251.82058 16067892 16067892 8.7145451 8.7145451 Loop time of 1.66723 on 1 procs for 1000 steps with 4000 atoms Performance: 51.822 ns/day, 0.463 hours/ns, 599.797 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0531 | 1.0531 | 1.0531 | 0.0 | 63.16 Neigh | 0.11901 | 0.11901 | 0.11901 | 0.0 | 7.14 Comm | 0.01118 | 0.01118 | 0.01118 | 0.0 | 0.67 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47119 | 0.47119 | 0.47119 | 0.0 | 28.26 Other | | 0.01274 | | | 0.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1076 ave 1076 max 1076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4638 ave 4638 max 4638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4638 Ave neighs/atom = 1.1595 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.975574379756, Press = 76.974567846091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.988 | 5.988 | 5.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 127.58664 127.58664 -2.582267 -2.582267 251.82058 251.82058 16067892 16067892 8.7145451 8.7145451 28000 127.42229 127.42229 -2.3289871 -2.3289871 251.01265 251.01265 18896330 18896330 7.2605028 7.2605028 Loop time of 1.77463 on 1 procs for 1000 steps with 4000 atoms Performance: 48.686 ns/day, 0.493 hours/ns, 563.497 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2393 | 1.2393 | 1.2393 | 0.0 | 69.83 Neigh | 0.060366 | 0.060366 | 0.060366 | 0.0 | 3.40 Comm | 0.031033 | 0.031033 | 0.031033 | 0.0 | 1.75 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.41125 | 0.41125 | 0.41125 | 0.0 | 23.17 Other | | 0.03267 | | | 1.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1030 ave 1030 max 1030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3918 ave 3918 max 3918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3918 Ave neighs/atom = 0.9795 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.973716208044, Press = 73.9851402968279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.098 | 6.098 | 6.098 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 127.42229 127.42229 -2.3289871 -2.3289871 251.01265 251.01265 18896330 18896330 7.2605028 7.2605028 29000 129.49402 129.49402 -1.9846331 -1.9846331 254.35437 254.35437 22222306 22222306 6.2172207 6.2172207 Loop time of 1.6459 on 1 procs for 1000 steps with 4000 atoms Performance: 52.494 ns/day, 0.457 hours/ns, 607.572 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0536 | 1.0536 | 1.0536 | 0.0 | 64.01 Neigh | 0.15382 | 0.15382 | 0.15382 | 0.0 | 9.35 Comm | 0.030911 | 0.030911 | 0.030911 | 0.0 | 1.88 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.37444 | 0.37444 | 0.37444 | 0.0 | 22.75 Other | | 0.03313 | | | 2.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 957 ave 957 max 957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3294 ave 3294 max 3294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3294 Ave neighs/atom = 0.8235 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.998922212564, Press = 71.1960325196301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.219 | 6.219 | 6.219 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 129.49402 129.49402 -1.9846331 -1.9846331 254.35437 254.35437 22222306 22222306 6.2172207 6.2172207 30000 130.69253 130.69253 -1.7655984 -1.7655984 256.24922 256.24922 26111979 26111979 5.3445191 5.3445191 Loop time of 1.4323 on 1 procs for 1000 steps with 4000 atoms Performance: 60.323 ns/day, 0.398 hours/ns, 698.179 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94569 | 0.94569 | 0.94569 | 0.0 | 66.03 Neigh | 0.12235 | 0.12235 | 0.12235 | 0.0 | 8.54 Comm | 0.010137 | 0.010137 | 0.010137 | 0.0 | 0.71 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34163 | 0.34163 | 0.34163 | 0.0 | 23.85 Other | | 0.01246 | | | 0.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 874 ave 874 max 874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2818 ave 2818 max 2818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2818 Ave neighs/atom = 0.7045 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.005514742652, Press = 68.5880679111349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.354 | 6.354 | 6.354 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 130.69253 130.69253 -1.7655984 -1.7655984 256.24922 256.24922 26111979 26111979 5.3445191 5.3445191 31000 129.54132 129.54132 -1.554568 -1.554568 253.61388 253.61388 30674998 30674998 4.5189428 4.5189428 Loop time of 1.62435 on 1 procs for 1000 steps with 4000 atoms Performance: 53.191 ns/day, 0.451 hours/ns, 615.632 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0222 | 1.0222 | 1.0222 | 0.0 | 62.93 Neigh | 0.12538 | 0.12538 | 0.12538 | 0.0 | 7.72 Comm | 0.0097647 | 0.0097647 | 0.0097647 | 0.0 | 0.60 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.45436 | 0.45436 | 0.45436 | 0.0 | 27.97 Other | | 0.0126 | | | 0.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 815 ave 815 max 815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2418 ave 2418 max 2418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2418 Ave neighs/atom = 0.6045 Neighbor list builds = 33 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.006360890375, Press = 66.1472998824609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.501 | 6.501 | 6.501 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 129.54132 129.54132 -1.554568 -1.554568 253.61388 253.61388 30674998 30674998 4.5189428 4.5189428 32000 128.07483 128.07483 -1.2658227 -1.2658227 250.21825 250.21825 36033818 36033818 3.7880454 3.7880454 Loop time of 1.6279 on 1 procs for 1000 steps with 4000 atoms Performance: 53.074 ns/day, 0.452 hours/ns, 614.287 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77536 | 0.77536 | 0.77536 | 0.0 | 47.63 Neigh | 0.17308 | 0.17308 | 0.17308 | 0.0 | 10.63 Comm | 0.0096996 | 0.0096996 | 0.0096996 | 0.0 | 0.60 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.63702 | 0.63702 | 0.63702 | 0.0 | 39.13 Other | | 0.03271 | | | 2.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 772 ave 772 max 772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2166 ave 2166 max 2166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2166 Ave neighs/atom = 0.5415 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.017642929058, Press = 63.8604242198884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.719 | 6.719 | 6.719 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 128.07483 128.07483 -1.2658227 -1.2658227 250.21825 250.21825 36033818 36033818 3.7880454 3.7880454 33000 130.27465 130.27465 -1.1064488 -1.1064488 254.16565 254.16565 42312474 42312474 3.2944675 3.2944675 Loop time of 1.25366 on 1 procs for 1000 steps with 4000 atoms Performance: 68.918 ns/day, 0.348 hours/ns, 797.663 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72697 | 0.72697 | 0.72697 | 0.0 | 57.99 Neigh | 0.1321 | 0.1321 | 0.1321 | 0.0 | 10.54 Comm | 0.0095437 | 0.0095437 | 0.0095437 | 0.0 | 0.76 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3528 | 0.3528 | 0.3528 | 0.0 | 28.14 Other | | 0.03222 | | | 2.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 759 ave 759 max 759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1738 ave 1738 max 1738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1738 Ave neighs/atom = 0.4345 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.027045974564, Press = 61.7144059153192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.899 | 6.899 | 6.899 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 130.27465 130.27465 -1.1064488 -1.1064488 254.16565 254.16565 42312474 42312474 3.2944675 3.2944675 34000 128.48122 128.48122 -0.81100911 -0.81100911 250.12458 250.12458 49695481 49695481 2.748887 2.748887 Loop time of 1.2246 on 1 procs for 1000 steps with 4000 atoms Performance: 70.554 ns/day, 0.340 hours/ns, 816.594 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5947 | 0.5947 | 0.5947 | 0.0 | 48.56 Neigh | 0.1971 | 0.1971 | 0.1971 | 0.0 | 16.09 Comm | 0.049248 | 0.049248 | 0.049248 | 0.0 | 4.02 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37173 | 0.37173 | 0.37173 | 0.0 | 30.36 Other | | 0.01179 | | | 0.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 697 ave 697 max 697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1452 ave 1452 max 1452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1452 Ave neighs/atom = 0.363 Neighbor list builds = 38 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.04039624411, Press = 59.6981362887613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.164 | 7.164 | 7.164 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 128.48122 128.48122 -0.81100911 -0.81100911 250.12458 250.12458 49695481 49695481 2.748887 2.748887 35000 127.60399 127.60399 -0.77152007 -0.77152007 248.35113 248.35113 58319114 58319114 2.3363424 2.3363424 Loop time of 1.43886 on 1 procs for 1000 steps with 4000 atoms Performance: 60.048 ns/day, 0.400 hours/ns, 694.995 timesteps/s 32.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68705 | 0.68705 | 0.68705 | 0.0 | 47.75 Neigh | 0.13948 | 0.13948 | 0.13948 | 0.0 | 9.69 Comm | 0.028767 | 0.028767 | 0.028767 | 0.0 | 2.00 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.51186 | 0.51186 | 0.51186 | 0.0 | 35.57 Other | | 0.07167 | | | 4.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 660 ave 660 max 660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1278 ave 1278 max 1278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278 Ave neighs/atom = 0.3195 Neighbor list builds = 38 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.040089281995, Press = 57.8006524376641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.457 | 7.457 | 7.457 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 127.60399 127.60399 -0.77152007 -0.77152007 248.35113 248.35113 58319114 58319114 2.3363424 2.3363424 36000 129.36208 129.36208 -0.6454417 -0.6454417 251.50837 251.50837 68407956 68407956 2.0282413 2.0282413 Loop time of 1.32566 on 1 procs for 1000 steps with 4000 atoms Performance: 65.175 ns/day, 0.368 hours/ns, 754.344 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69024 | 0.69024 | 0.69024 | 0.0 | 52.07 Neigh | 0.14423 | 0.14423 | 0.14423 | 0.0 | 10.88 Comm | 0.028449 | 0.028449 | 0.028449 | 0.0 | 2.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43108 | 0.43108 | 0.43108 | 0.0 | 32.52 Other | | 0.03162 | | | 2.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 616 ave 616 max 616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1094 Ave neighs/atom = 0.2735 Neighbor list builds = 40 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.030005089444, Press = 56.0129150421024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.78 | 7.78 | 7.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 129.36208 129.36208 -0.6454417 -0.6454417 251.50837 251.50837 68407956 68407956 2.0282413 2.0282413 37000 130.23366 130.23366 -0.66792737 -0.66792737 253.23799 253.23799 80271687 80271687 1.7395808 1.7395808 Loop time of 1.47355 on 1 procs for 1000 steps with 4000 atoms Performance: 58.634 ns/day, 0.409 hours/ns, 678.634 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76215 | 0.76215 | 0.76215 | 0.0 | 51.72 Neigh | 0.21451 | 0.21451 | 0.21451 | 0.0 | 14.56 Comm | 0.028678 | 0.028678 | 0.028678 | 0.0 | 1.95 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.45636 | 0.45636 | 0.45636 | 0.0 | 30.97 Other | | 0.01182 | | | 0.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 581 ave 581 max 581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 936 ave 936 max 936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 936 Ave neighs/atom = 0.234 Neighbor list builds = 42 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.033213921136, Press = 54.3267410616475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.134 | 8.134 | 8.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 130.23366 130.23366 -0.66792737 -0.66792737 253.23799 253.23799 80271687 80271687 1.7395808 1.7395808 38000 130.6301 130.6301 -0.50918059 -0.50918059 253.69784 253.69784 94092107 94092107 1.4817107 1.4817107 Loop time of 1.09816 on 1 procs for 1000 steps with 4000 atoms Performance: 78.677 ns/day, 0.305 hours/ns, 910.616 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39742 | 0.39742 | 0.39742 | 0.0 | 36.19 Neigh | 0.22347 | 0.22347 | 0.22347 | 0.0 | 20.35 Comm | 0.048629 | 0.048629 | 0.048629 | 0.0 | 4.43 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39678 | 0.39678 | 0.39678 | 0.0 | 36.13 Other | | 0.03182 | | | 2.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 551 ave 551 max 551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792 ave 792 max 792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792 Ave neighs/atom = 0.198 Neighbor list builds = 44 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.010137158955, Press = 52.7336837351257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.624 | 8.624 | 8.624 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 130.6301 130.6301 -0.50918059 -0.50918059 253.69784 253.69784 94092107 94092107 1.4817107 1.4817107 39000 132.2665 132.2665 -0.44430785 -0.44430785 256.73806 256.73806 1.1031695e+08 1.1031695e+08 1.2824634 1.2824634 Loop time of 1.1123 on 1 procs for 1000 steps with 4000 atoms Performance: 77.677 ns/day, 0.309 hours/ns, 899.039 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46444 | 0.46444 | 0.46444 | 0.0 | 41.75 Neigh | 0.2526 | 0.2526 | 0.2526 | 0.0 | 22.71 Comm | 0.028372 | 0.028372 | 0.028372 | 0.0 | 2.55 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.3554 | 0.3554 | 0.3554 | 0.0 | 31.95 Other | | 0.01144 | | | 1.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 523 ave 523 max 523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 660 ave 660 max 660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660 Ave neighs/atom = 0.165 Neighbor list builds = 46 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.014028946815, Press = 51.2274172430245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.168 | 9.168 | 9.168 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 132.2665 132.2665 -0.44430785 -0.44430785 256.73806 256.73806 1.1031695e+08 1.1031695e+08 1.2824634 1.2824634 40000 124.71327 124.71327 -0.39298208 -0.39298208 242.02653 242.02653 1.2927748e+08 1.2927748e+08 1.0293634 1.0293634 Loop time of 0.953725 on 1 procs for 1000 steps with 4000 atoms Performance: 90.592 ns/day, 0.265 hours/ns, 1048.520 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34413 | 0.34413 | 0.34413 | 0.0 | 36.08 Neigh | 0.22095 | 0.22095 | 0.22095 | 0.0 | 23.17 Comm | 0.027904 | 0.027904 | 0.027904 | 0.0 | 2.93 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35006 | 0.35006 | 0.35006 | 0.0 | 36.70 Other | | 0.01064 | | | 1.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 504 ave 504 max 504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 602 ave 602 max 602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 602 Ave neighs/atom = 0.1505 Neighbor list builds = 49 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.003914372622, Press = 49.8011406396401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.77 | 9.77 | 9.77 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 124.71327 124.71327 -0.39298208 -0.39298208 242.02653 242.02653 1.2927748e+08 1.2927748e+08 1.0293634 1.0293634 41000 126.14391 126.14391 -0.30028015 -0.30028015 244.61485 244.61485 1.5136883e+08 1.5136883e+08 0.89267256 0.89267256 Loop time of 1.20319 on 1 procs for 1000 steps with 4000 atoms Performance: 71.809 ns/day, 0.334 hours/ns, 831.121 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52805 | 0.52805 | 0.52805 | 0.0 | 43.89 Neigh | 0.21188 | 0.21188 | 0.21188 | 0.0 | 17.61 Comm | 0.0081542 | 0.0081542 | 0.0081542 | 0.0 | 0.68 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.44405 | 0.44405 | 0.44405 | 0.0 | 36.91 Other | | 0.01103 | | | 0.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 470 ave 470 max 470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556 ave 556 max 556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556 Ave neighs/atom = 0.139 Neighbor list builds = 49 Dangerous builds = 0 if "${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 151368832.15963 A^3 has become larger than 143481684.999044 A^3. Aborting calculation. Total wall time: 0:03:22