# 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 ${latticeconst_converted} lattice fcc 5.23518647998571 Lattice spacing in x,y,z = 5.23519 5.23519 5.23519 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.3519 52.3519 52.3519) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000408888 secs variable mass_converted equal 39.948*${_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 ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -200.06325 -200.06325 -341.25757 -341.25757 273.15 273.15 143481.68 143481.68 1051.0899 1051.0899 1000 -58.191117 -58.191117 -188.58309 -188.58309 252.25211 252.25211 196382.67 196382.67 1644.6675 1644.6675 Loop time of 27.6806 on 1 procs for 1000 steps with 4000 atoms Performance: 3.121 ns/day, 7.689 hours/ns, 36.126 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.636 | 26.636 | 26.636 | 0.0 | 96.23 Neigh | 0.57411 | 0.57411 | 0.57411 | 0.0 | 2.07 Comm | 0.055743 | 0.055743 | 0.055743 | 0.0 | 0.20 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.35605 | 0.35605 | 0.35605 | 0.0 | 1.29 Other | | 0.05866 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5834 ave 5834 max 5834 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: 350230 ave 350230 max 350230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350230 Ave neighs/atom = 87.5575 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58.191117 -58.191117 -188.58309 -188.58309 252.25211 252.25211 196382.67 196382.67 1644.6675 1644.6675 2000 2.5590286 2.5590286 -138.63584 -138.63584 273.15104 273.15104 260403.91 260403.91 866.01785 866.01785 Loop time of 18.9668 on 1 procs for 1000 steps with 4000 atoms Performance: 4.555 ns/day, 5.269 hours/ns, 52.724 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.942 | 17.942 | 17.942 | 0.0 | 94.60 Neigh | 0.44393 | 0.44393 | 0.44393 | 0.0 | 2.34 Comm | 0.13038 | 0.13038 | 0.13038 | 0.0 | 0.69 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.43212 | 0.43212 | 0.43212 | 0.0 | 2.28 Other | | 0.01792 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5287 ave 5287 max 5287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266630 ave 266630 max 266630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266630 Ave neighs/atom = 66.6575 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 2.5590286 2.5590286 -138.63584 -138.63584 273.15104 273.15104 260403.91 260403.91 866.01785 866.01785 3000 26.607176 26.607176 -113.80138 -113.80138 271.62988 271.62988 321515.34 321515.34 491.93646 491.93646 Loop time of 16.7783 on 1 procs for 1000 steps with 4000 atoms Performance: 5.150 ns/day, 4.661 hours/ns, 59.601 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.823 | 15.823 | 15.823 | 0.0 | 94.31 Neigh | 0.39374 | 0.39374 | 0.39374 | 0.0 | 2.35 Comm | 0.097123 | 0.097123 | 0.097123 | 0.0 | 0.58 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.42677 | 0.42677 | 0.42677 | 0.0 | 2.54 Other | | 0.03782 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4775 ave 4775 max 4775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215568 ave 215568 max 215568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215568 Ave neighs/atom = 53.892 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.38 | 5.38 | 5.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 26.607176 26.607176 -113.80138 -113.80138 271.62988 271.62988 321515.34 321515.34 491.93646 491.93646 4000 44.424744 44.424744 -92.771181 -92.771181 265.41482 265.41482 387161.67 387161.67 381.21902 381.21902 Loop time of 14.7303 on 1 procs for 1000 steps with 4000 atoms Performance: 5.865 ns/day, 4.092 hours/ns, 67.887 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.776 | 13.776 | 13.776 | 0.0 | 93.52 Neigh | 0.28725 | 0.28725 | 0.28725 | 0.0 | 1.95 Comm | 0.064088 | 0.064088 | 0.064088 | 0.0 | 0.44 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.54516 | 0.54516 | 0.54516 | 0.0 | 3.70 Other | | 0.05749 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4508 ave 4508 max 4508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 180342 ave 180342 max 180342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180342 Ave neighs/atom = 45.0855 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.384 | 5.384 | 5.384 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 44.424744 44.424744 -92.771181 -92.771181 265.41482 265.41482 387161.67 387161.67 381.21902 381.21902 5000 63.694347 63.694347 -79.351793 -79.351793 276.73246 276.73246 461063.77 461063.77 300.21357 300.21357 Loop time of 12.0345 on 1 procs for 1000 steps with 4000 atoms Performance: 7.179 ns/day, 3.343 hours/ns, 83.095 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.258 | 11.258 | 11.258 | 0.0 | 93.54 Neigh | 0.31457 | 0.31457 | 0.31457 | 0.0 | 2.61 Comm | 0.092357 | 0.092357 | 0.092357 | 0.0 | 0.77 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.31287 | 0.31287 | 0.31287 | 0.0 | 2.60 Other | | 0.05706 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4233 ave 4233 max 4233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151472 ave 151472 max 151472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151472 Ave neighs/atom = 37.868 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 275.695714604939, Press = 310.145462403549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.389 | 5.389 | 5.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 63.694347 63.694347 -79.351793 -79.351793 276.73246 276.73246 461063.77 461063.77 300.21357 300.21357 6000 73.767712 73.767712 -66.747263 -66.747263 271.83575 271.83575 545439.79 545439.79 246.46811 246.46811 Loop time of 10.5847 on 1 procs for 1000 steps with 4000 atoms Performance: 8.163 ns/day, 2.940 hours/ns, 94.476 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8504 | 9.8504 | 9.8504 | 0.0 | 93.06 Neigh | 0.29692 | 0.29692 | 0.29692 | 0.0 | 2.81 Comm | 0.050867 | 0.050867 | 0.050867 | 0.0 | 0.48 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.36944 | 0.36944 | 0.36944 | 0.0 | 3.49 Other | | 0.01703 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3973 ave 3973 max 3973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128856 ave 128856 max 128856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128856 Ave neighs/atom = 32.214 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.15904553848, Press = 277.927578211684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.394 | 5.394 | 5.394 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 73.767712 73.767712 -66.747263 -66.747263 271.83575 271.83575 545439.79 545439.79 246.46811 246.46811 7000 83.15629 83.15629 -56.971523 -56.971523 271.08676 271.08676 643448.16 643448.16 203.22081 203.22081 Loop time of 8.67078 on 1 procs for 1000 steps with 4000 atoms Performance: 9.965 ns/day, 2.409 hours/ns, 115.330 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9506 | 7.9506 | 7.9506 | 0.0 | 91.69 Neigh | 0.23673 | 0.23673 | 0.23673 | 0.0 | 2.73 Comm | 0.069015 | 0.069015 | 0.069015 | 0.0 | 0.80 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39784 | 0.39784 | 0.39784 | 0.0 | 4.59 Other | | 0.01656 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3699 ave 3699 max 3699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 109536 ave 109536 max 109536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109536 Ave neighs/atom = 27.384 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.050277150705, Press = 254.333575115144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.4 | 5.4 | 5.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 83.15629 83.15629 -56.971523 -56.971523 271.08676 271.08676 643448.16 643448.16 203.22081 203.22081 8000 93.049507 93.049507 -48.986686 -48.986686 274.77865 274.77865 758225.61 758225.61 183.58874 183.58874 Loop time of 7.72624 on 1 procs for 1000 steps with 4000 atoms Performance: 11.183 ns/day, 2.146 hours/ns, 129.429 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8938 | 6.8938 | 6.8938 | 0.0 | 89.23 Neigh | 0.24537 | 0.24537 | 0.24537 | 0.0 | 3.18 Comm | 0.067869 | 0.067869 | 0.067869 | 0.0 | 0.88 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46249 | 0.46249 | 0.46249 | 0.0 | 5.99 Other | | 0.05663 | | | 0.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3475 ave 3475 max 3475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 92892 ave 92892 max 92892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92892 Ave neighs/atom = 23.223 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.040604709386, Press = 234.656824507031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.4 | 5.4 | 5.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 93.049507 93.049507 -48.986686 -48.986686 274.77865 274.77865 758225.61 758225.61 183.58874 183.58874 9000 98.037135 98.037135 -42.368915 -42.368915 271.62502 271.62502 894584.17 894584.17 152.25854 152.25854 Loop time of 7.1525 on 1 procs for 1000 steps with 4000 atoms Performance: 12.080 ns/day, 1.987 hours/ns, 139.811 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3457 | 6.3457 | 6.3457 | 0.0 | 88.72 Neigh | 0.21756 | 0.21756 | 0.21756 | 0.0 | 3.04 Comm | 0.12607 | 0.12607 | 0.12607 | 0.0 | 1.76 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44677 | 0.44677 | 0.44677 | 0.0 | 6.25 Other | | 0.01636 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3307 ave 3307 max 3307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 79302 ave 79302 max 79302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79302 Ave neighs/atom = 19.8255 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.152204043453, Press = 218.232753303937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.406 | 5.406 | 5.406 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 98.037135 98.037135 -42.368915 -42.368915 271.62502 271.62502 894584.17 894584.17 152.25854 152.25854 10000 105.27077 105.27077 -35.752885 -35.752885 272.81982 272.81982 1056017.5 1056017.5 134.26629 134.26629 Loop time of 6.02997 on 1 procs for 1000 steps with 4000 atoms Performance: 14.328 ns/day, 1.675 hours/ns, 165.838 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4679 | 5.4679 | 5.4679 | 0.0 | 90.68 Neigh | 0.18317 | 0.18317 | 0.18317 | 0.0 | 3.04 Comm | 0.045267 | 0.045267 | 0.045267 | 0.0 | 0.75 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29726 | 0.29726 | 0.29726 | 0.0 | 4.93 Other | | 0.03632 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3138 ave 3138 max 3138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 67358 ave 67358 max 67358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67358 Ave neighs/atom = 16.8395 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.0646516692, Press = 203.69047652186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.421 | 5.421 | 5.421 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 105.27077 105.27077 -35.752885 -35.752885 272.81982 272.81982 1056017.5 1056017.5 134.26629 134.26629 11000 113.29492 113.29492 -30.047596 -30.047596 277.30582 277.30582 1246609.5 1246609.5 114.12083 114.12083 Loop time of 5.60721 on 1 procs for 1000 steps with 4000 atoms Performance: 15.409 ns/day, 1.558 hours/ns, 178.342 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8846 | 4.8846 | 4.8846 | 0.0 | 87.11 Neigh | 0.15479 | 0.15479 | 0.15479 | 0.0 | 2.76 Comm | 0.063924 | 0.063924 | 0.063924 | 0.0 | 1.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42793 | 0.42793 | 0.42793 | 0.0 | 7.63 Other | | 0.07597 | | | 1.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 57108 ave 57108 max 57108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57108 Ave neighs/atom = 14.277 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.198555804089, Press = 190.45574841889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.429 | 5.429 | 5.429 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 113.29492 113.29492 -30.047596 -30.047596 277.30582 277.30582 1246609.5 1246609.5 114.12083 114.12083 12000 115.63018 115.63018 -25.631815 -25.631815 273.28092 273.28092 1468435.3 1468435.3 94.477414 94.477414 Loop time of 4.82324 on 1 procs for 1000 steps with 4000 atoms Performance: 17.913 ns/day, 1.340 hours/ns, 207.329 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3455 | 4.3455 | 4.3455 | 0.0 | 90.09 Neigh | 0.15005 | 0.15005 | 0.15005 | 0.0 | 3.11 Comm | 0.043036 | 0.043036 | 0.043036 | 0.0 | 0.89 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21876 | 0.21876 | 0.21876 | 0.0 | 4.54 Other | | 0.06589 | | | 1.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2737 ave 2737 max 2737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48666 ave 48666 max 48666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48666 Ave neighs/atom = 12.1665 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.119995891652, Press = 178.105974541351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.437 | 5.437 | 5.437 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 115.63018 115.63018 -25.631815 -25.631815 273.28092 273.28092 1468435.3 1468435.3 94.477414 94.477414 13000 121.14075 121.14075 -21.944052 -21.944052 276.80725 276.80725 1729327.4 1729327.4 86.230567 86.230567 Loop time of 4.03992 on 1 procs for 1000 steps with 4000 atoms Performance: 21.387 ns/day, 1.122 hours/ns, 247.530 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3788 | 3.3788 | 3.3788 | 0.0 | 83.64 Neigh | 0.14694 | 0.14694 | 0.14694 | 0.0 | 3.64 Comm | 0.061534 | 0.061534 | 0.061534 | 0.0 | 1.52 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39733 | 0.39733 | 0.39733 | 0.0 | 9.83 Other | | 0.05524 | | | 1.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2556 ave 2556 max 2556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41356 ave 41356 max 41356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41356 Ave neighs/atom = 10.339 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.094246488898, Press = 166.986977839158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.447 | 5.447 | 5.447 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 121.14075 121.14075 -21.944052 -21.944052 276.80725 276.80725 1729327.4 1729327.4 86.230567 86.230567 14000 120.72198 120.72198 -19.467921 -19.467921 271.20686 271.20686 2037594 2037594 68.219715 68.219715 Loop time of 3.62271 on 1 procs for 1000 steps with 4000 atoms Performance: 23.850 ns/day, 1.006 hours/ns, 276.036 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9372 | 2.9372 | 2.9372 | 0.0 | 81.08 Neigh | 0.22403 | 0.22403 | 0.22403 | 0.0 | 6.18 Comm | 0.040255 | 0.040255 | 0.040255 | 0.0 | 1.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38644 | 0.38644 | 0.38644 | 0.0 | 10.67 Other | | 0.03476 | | | 0.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35228 ave 35228 max 35228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35228 Ave neighs/atom = 8.807 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.001747807534, Press = 156.913205277189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.457 | 5.457 | 5.457 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 120.72198 120.72198 -19.467921 -19.467921 271.20686 271.20686 2037594 2037594 68.219715 68.219715 15000 123.72235 123.72235 -16.609352 -16.609352 271.48119 271.48119 2397089.7 2397089.7 58.996624 58.996624 Loop time of 3.62824 on 1 procs for 1000 steps with 4000 atoms Performance: 23.813 ns/day, 1.008 hours/ns, 275.616 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0391 | 3.0391 | 3.0391 | 0.0 | 83.76 Neigh | 0.098289 | 0.098289 | 0.098289 | 0.0 | 2.71 Comm | 0.079602 | 0.079602 | 0.079602 | 0.0 | 2.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37628 | 0.37628 | 0.37628 | 0.0 | 10.37 Other | | 0.03494 | | | 0.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2237 ave 2237 max 2237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30012 ave 30012 max 30012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30012 Ave neighs/atom = 7.503 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.868739512774, Press = 147.679509549692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.479 | 5.479 | 5.479 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 123.72235 123.72235 -16.609352 -16.609352 271.48119 271.48119 2397089.7 2397089.7 58.996624 58.996624 16000 127.26058 127.26058 -14.433771 -14.433771 274.11734 274.11734 2824358.2 2824358.2 50.534572 50.534572 Loop time of 3.11525 on 1 procs for 1000 steps with 4000 atoms Performance: 27.735 ns/day, 0.865 hours/ns, 321.001 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5471 | 2.5471 | 2.5471 | 0.0 | 81.76 Neigh | 0.13525 | 0.13525 | 0.13525 | 0.0 | 4.34 Comm | 0.018409 | 0.018409 | 0.018409 | 0.0 | 0.59 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40001 | 0.40001 | 0.40001 | 0.0 | 12.84 Other | | 0.01446 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2076 ave 2076 max 2076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25284 ave 25284 max 25284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25284 Ave neighs/atom = 6.321 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.851161697594, Press = 139.340427484539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.491 | 5.491 | 5.491 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 127.26058 127.26058 -14.433771 -14.433771 274.11734 274.11734 2824358.2 2824358.2 50.534572 50.534572 17000 128.81245 128.81245 -12.55006 -12.55006 273.47536 273.47536 3325181.2 3325181.2 42.954107 42.954107 Loop time of 3.14523 on 1 procs for 1000 steps with 4000 atoms Performance: 27.470 ns/day, 0.874 hours/ns, 317.942 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4404 | 2.4404 | 2.4404 | 0.0 | 77.59 Neigh | 0.14768 | 0.14768 | 0.14768 | 0.0 | 4.70 Comm | 0.077458 | 0.077458 | 0.077458 | 0.0 | 2.46 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.42522 | 0.42522 | 0.42522 | 0.0 | 13.52 Other | | 0.0544 | | | 1.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1938 ave 1938 max 1938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21636 ave 21636 max 21636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21636 Ave neighs/atom = 5.409 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.792207807647, Press = 131.691831986195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.517 | 5.517 | 5.517 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 128.81245 128.81245 -12.55006 -12.55006 273.47536 273.47536 3325181.2 3325181.2 42.954107 42.954107 18000 130.73752 130.73752 -10.450726 -10.450726 273.13823 273.13823 3919904.4 3919904.4 37.032013 37.032013 Loop time of 2.75921 on 1 procs for 1000 steps with 4000 atoms Performance: 31.313 ns/day, 0.766 hours/ns, 362.422 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1361 | 2.1361 | 2.1361 | 0.0 | 77.42 Neigh | 0.14478 | 0.14478 | 0.14478 | 0.0 | 5.25 Comm | 0.037022 | 0.037022 | 0.037022 | 0.0 | 1.34 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.40659 | 0.40659 | 0.40659 | 0.0 | 14.74 Other | | 0.03468 | | | 1.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18458 ave 18458 max 18458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18458 Ave neighs/atom = 4.6145 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.835672495198, Press = 124.732685563002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.547 | 5.547 | 5.547 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 130.73752 130.73752 -10.450726 -10.450726 273.13823 273.13823 3919904.4 3919904.4 37.032013 37.032013 19000 130.08228 130.08228 -8.835397 -8.835397 268.74567 268.74567 4620669.9 4620669.9 30.879249 30.879249 Loop time of 2.37739 on 1 procs for 1000 steps with 4000 atoms Performance: 36.342 ns/day, 0.660 hours/ns, 420.629 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9379 | 1.9379 | 1.9379 | 0.0 | 81.51 Neigh | 0.083992 | 0.083992 | 0.083992 | 0.0 | 3.53 Comm | 0.015719 | 0.015719 | 0.015719 | 0.0 | 0.66 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.32546 | 0.32546 | 0.32546 | 0.0 | 13.69 Other | | 0.0143 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1658 ave 1658 max 1658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15386 ave 15386 max 15386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15386 Ave neighs/atom = 3.8465 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.873000323905, Press = 118.331335246607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.563 | 5.563 | 5.563 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 130.08228 130.08228 -8.835397 -8.835397 268.74567 268.74567 4620669.9 4620669.9 30.879249 30.879249 20000 134.07688 134.07688 -7.5538071 -7.5538071 273.99417 273.99417 5439684.6 5439684.6 26.963785 26.963785 Loop time of 2.18433 on 1 procs for 1000 steps with 4000 atoms Performance: 39.554 ns/day, 0.607 hours/ns, 457.806 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6191 | 1.6191 | 1.6191 | 0.0 | 74.12 Neigh | 0.14286 | 0.14286 | 0.14286 | 0.0 | 6.54 Comm | 0.014828 | 0.014828 | 0.014828 | 0.0 | 0.68 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.39377 | 0.39377 | 0.39377 | 0.0 | 18.03 Other | | 0.01376 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1588 ave 1588 max 1588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13044 ave 13044 max 13044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13044 Ave neighs/atom = 3.261 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.809797640569, Press = 112.42620879922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.598 | 5.598 | 5.598 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 134.07688 134.07688 -7.5538071 -7.5538071 273.99417 273.99417 5439684.6 5439684.6 26.963785 26.963785 21000 134.51744 134.51744 -6.2779675 -6.2779675 272.37825 272.37825 6401928.8 6401928.8 22.916796 22.916796 Loop time of 2.02469 on 1 procs for 1000 steps with 4000 atoms Performance: 42.673 ns/day, 0.562 hours/ns, 493.902 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.422 | 1.422 | 1.422 | 0.0 | 70.23 Neigh | 0.1309 | 0.1309 | 0.1309 | 0.0 | 6.47 Comm | 0.034554 | 0.034554 | 0.034554 | 0.0 | 1.71 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35334 | 0.35334 | 0.35334 | 0.0 | 17.45 Other | | 0.08388 | | | 4.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1477 ave 1477 max 1477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11292 ave 11292 max 11292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11292 Ave neighs/atom = 2.823 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.813858890487, Press = 106.983989928316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.636 | 5.636 | 5.636 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 134.51744 134.51744 -6.2779675 -6.2779675 272.37825 272.37825 6401928.8 6401928.8 22.916796 22.916796 22000 136.87325 136.87325 -5.7031985 -5.7031985 275.8238 275.8238 7539350.3 7539350.3 19.705049 19.705049 Loop time of 2.35553 on 1 procs for 1000 steps with 4000 atoms Performance: 36.680 ns/day, 0.654 hours/ns, 424.533 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6667 | 1.6667 | 1.6667 | 0.0 | 70.76 Neigh | 0.098589 | 0.098589 | 0.098589 | 0.0 | 4.19 Comm | 0.053576 | 0.053576 | 0.053576 | 0.0 | 2.27 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.52326 | 0.52326 | 0.52326 | 0.0 | 22.21 Other | | 0.01332 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1375 ave 1375 max 1375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9706 ave 9706 max 9706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9706 Ave neighs/atom = 2.4265 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.83333448121, Press = 101.973861458482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.679 | 5.679 | 5.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 136.87325 136.87325 -5.7031985 -5.7031985 275.8238 275.8238 7539350.3 7539350.3 19.705049 19.705049 23000 130.49737 130.49737 -4.8678364 -4.8678364 261.87318 261.87318 8871042.3 8871042.3 16.018699 16.018699 Loop time of 2.03411 on 1 procs for 1000 steps with 4000 atoms Performance: 42.476 ns/day, 0.565 hours/ns, 491.616 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4549 | 1.4549 | 1.4549 | 0.0 | 71.52 Neigh | 0.078459 | 0.078459 | 0.078459 | 0.0 | 3.86 Comm | 0.072995 | 0.072995 | 0.072995 | 0.0 | 3.59 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.41455 | 0.41455 | 0.41455 | 0.0 | 20.38 Other | | 0.01322 | | | 0.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1264 ave 1264 max 1264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8386 Ave neighs/atom = 2.0965 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.785080854481, Press = 97.335609282615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.725 | 5.725 | 5.725 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 130.49737 130.49737 -4.8678364 -4.8678364 261.87318 261.87318 8871042.3 8871042.3 16.018699 16.018699 24000 138.43695 138.43695 -3.786444 -3.786444 275.14079 275.14079 10435637 10435637 14.268332 14.268332 Loop time of 1.94171 on 1 procs for 1000 steps with 4000 atoms Performance: 44.497 ns/day, 0.539 hours/ns, 515.009 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3892 | 1.3892 | 1.3892 | 0.0 | 71.55 Neigh | 0.059651 | 0.059651 | 0.059651 | 0.0 | 3.07 Comm | 0.042746 | 0.042746 | 0.042746 | 0.0 | 2.20 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.4366 | 0.4366 | 0.4366 | 0.0 | 22.49 Other | | 0.01345 | | | 0.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1171 ave 1171 max 1171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7156 ave 7156 max 7156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7156 Ave neighs/atom = 1.789 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.771503580083, Press = 93.0452891258594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.802 | 5.802 | 5.802 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 138.43695 138.43695 -3.786444 -3.786444 275.14079 275.14079 10435637 10435637 14.268332 14.268332 25000 135.60625 135.60625 -3.2830265 -3.2830265 268.69073 268.69073 12279612 12279612 12.010278 12.010278 Loop time of 1.74033 on 1 procs for 1000 steps with 4000 atoms Performance: 49.646 ns/day, 0.483 hours/ns, 574.603 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1651 | 1.1651 | 1.1651 | 0.0 | 66.95 Neigh | 0.11774 | 0.11774 | 0.11774 | 0.0 | 6.77 Comm | 0.051657 | 0.051657 | 0.051657 | 0.0 | 2.97 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35277 | 0.35277 | 0.35277 | 0.0 | 20.27 Other | | 0.05302 | | | 3.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1091 ave 1091 max 1091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5964 ave 5964 max 5964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5964 Ave neighs/atom = 1.491 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.797192614692, Press = 89.0705242395459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.86 | 5.86 | 5.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 135.60625 135.60625 -3.2830265 -3.2830265 268.69073 268.69073 12279612 12279612 12.010278 12.010278 26000 138.26735 138.26735 -2.769518 -2.769518 272.84539 272.84539 14435392 14435392 10.322187 10.322187 Loop time of 1.85319 on 1 procs for 1000 steps with 4000 atoms Performance: 46.622 ns/day, 0.515 hours/ns, 539.609 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2033 | 1.2033 | 1.2033 | 0.0 | 64.93 Neigh | 0.13405 | 0.13405 | 0.13405 | 0.0 | 7.23 Comm | 0.051267 | 0.051267 | 0.051267 | 0.0 | 2.77 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45201 | 0.45201 | 0.45201 | 0.0 | 24.39 Other | | 0.01251 | | | 0.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1032 ave 1032 max 1032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5142 ave 5142 max 5142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5142 Ave neighs/atom = 1.2855 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.793157264842, Press = 85.3778218160429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.921 | 5.921 | 5.921 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 138.26735 138.26735 -2.769518 -2.769518 272.84539 272.84539 14435392 14435392 10.322187 10.322187 27000 141.01375 141.01375 -2.5201477 -2.5201477 277.67605 277.67605 16976072 16976072 8.9537293 8.9537293 Loop time of 1.8397 on 1 procs for 1000 steps with 4000 atoms Performance: 46.964 ns/day, 0.511 hours/ns, 543.566 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2164 | 1.2164 | 1.2164 | 0.0 | 66.12 Neigh | 0.061536 | 0.061536 | 0.061536 | 0.0 | 3.34 Comm | 0.030869 | 0.030869 | 0.030869 | 0.0 | 1.68 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.49826 | 0.49826 | 0.49826 | 0.0 | 27.08 Other | | 0.03266 | | | 1.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 984 ave 984 max 984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4354 Ave neighs/atom = 1.0885 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.828274824808, Press = 81.9462849248652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.023 | 6.023 | 6.023 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 141.01375 141.01375 -2.5201477 -2.5201477 277.67605 277.67605 16976072 16976072 8.9537293 8.9537293 28000 136.35599 136.35599 -1.8260362 -1.8260362 267.32251 267.32251 19947351 19947351 7.3790781 7.3790781 Loop time of 1.58383 on 1 procs for 1000 steps with 4000 atoms Performance: 54.551 ns/day, 0.440 hours/ns, 631.382 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92591 | 0.92591 | 0.92591 | 0.0 | 58.46 Neigh | 0.12335 | 0.12335 | 0.12335 | 0.0 | 7.79 Comm | 0.03077 | 0.03077 | 0.03077 | 0.0 | 1.94 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.49079 | 0.49079 | 0.49079 | 0.0 | 30.99 Other | | 0.01296 | | | 0.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 924 ave 924 max 924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3618 Ave neighs/atom = 0.9045 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.811826285039, Press = 78.7490203707783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.137 | 6.137 | 6.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 136.35599 136.35599 -1.8260362 -1.8260362 267.32251 267.32251 19947351 19947351 7.3790781 7.3790781 29000 139.42538 139.42538 -1.7608645 -1.7608645 273.13437 273.13437 23433385 23433385 6.3529958 6.3529958 Loop time of 1.10031 on 1 procs for 1000 steps with 4000 atoms Performance: 78.524 ns/day, 0.306 hours/ns, 908.838 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62865 | 0.62865 | 0.62865 | 0.0 | 57.13 Neigh | 0.12137 | 0.12137 | 0.12137 | 0.0 | 11.03 Comm | 0.009733 | 0.009733 | 0.009733 | 0.0 | 0.88 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29861 | 0.29861 | 0.29861 | 0.0 | 27.14 Other | | 0.04191 | | | 3.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 879 ave 879 max 879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3076 ave 3076 max 3076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3076 Ave neighs/atom = 0.769 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.784564232526, Press = 75.7680288375749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.263 | 6.263 | 6.263 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 139.42538 139.42538 -1.7608645 -1.7608645 273.13437 273.13437 23433385 23433385 6.3529958 6.3529958 30000 140.08002 140.08002 -1.4595003 -1.4595003 273.81781 273.81781 27525328 27525328 5.4483968 5.4483968 Loop time of 1.4336 on 1 procs for 1000 steps with 4000 atoms Performance: 60.268 ns/day, 0.398 hours/ns, 697.544 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87442 | 0.87442 | 0.87442 | 0.0 | 60.99 Neigh | 0.064523 | 0.064523 | 0.064523 | 0.0 | 4.50 Comm | 0.01009 | 0.01009 | 0.01009 | 0.0 | 0.70 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.4716 | 0.4716 | 0.4716 | 0.0 | 32.90 Other | | 0.01293 | | | 0.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 837 ave 837 max 837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2614 ave 2614 max 2614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2614 Ave neighs/atom = 0.6535 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.79107202184, Press = 72.9840013945912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.401 | 6.401 | 6.401 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 140.08002 140.08002 -1.4595003 -1.4595003 273.81781 273.81781 27525328 27525328 5.4483968 5.4483968 31000 142.47316 142.47316 -1.2167558 -1.2167558 277.97788 277.97788 32337552 32337552 4.7310323 4.7310323 Loop time of 1.40071 on 1 procs for 1000 steps with 4000 atoms Performance: 61.683 ns/day, 0.389 hours/ns, 713.922 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75344 | 0.75344 | 0.75344 | 0.0 | 53.79 Neigh | 0.10305 | 0.10305 | 0.10305 | 0.0 | 7.36 Comm | 0.0096612 | 0.0096612 | 0.0096612 | 0.0 | 0.69 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.50211 | 0.50211 | 0.50211 | 0.0 | 35.85 Other | | 0.03242 | | | 2.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2224 ave 2224 max 2224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2224 Ave neighs/atom = 0.556 Neighbor list builds = 33 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.832060826619, Press = 70.3810097131969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.553 | 6.553 | 6.553 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 142.47316 142.47316 -1.2167558 -1.2167558 277.97788 277.97788 32337552 32337552 4.7310323 4.7310323 32000 138.6032 138.6032 -1.1366747 -1.1366747 270.33626 270.33626 37982136 37982136 3.9166648 3.9166648 Loop time of 1.31453 on 1 procs for 1000 steps with 4000 atoms Performance: 65.727 ns/day, 0.365 hours/ns, 760.728 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7648 | 0.7648 | 0.7648 | 0.0 | 58.18 Neigh | 0.0511 | 0.0511 | 0.0511 | 0.0 | 3.89 Comm | 0.029541 | 0.029541 | 0.029541 | 0.0 | 2.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45676 | 0.45676 | 0.45676 | 0.0 | 34.75 Other | | 0.0123 | | | 0.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 731 ave 731 max 731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1896 ave 1896 max 1896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1896 Ave neighs/atom = 0.474 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.837553861642, Press = 67.9424899270189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.777 | 6.777 | 6.777 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 138.6032 138.6032 -1.1366747 -1.1366747 270.33626 270.33626 37982136 37982136 3.9166648 3.9166648 33000 140.33832 140.33832 -0.77339825 -0.77339825 272.99019 272.99019 44580704 44580704 3.3674035 3.3674035 Loop time of 1.54598 on 1 procs for 1000 steps with 4000 atoms Performance: 55.887 ns/day, 0.429 hours/ns, 646.839 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83174 | 0.83174 | 0.83174 | 0.0 | 53.80 Neigh | 0.1963 | 0.1963 | 0.1963 | 0.0 | 12.70 Comm | 0.0093954 | 0.0093954 | 0.0093954 | 0.0 | 0.61 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4561 | 0.4561 | 0.4561 | 0.0 | 29.50 Other | | 0.05241 | | | 3.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 698 ave 698 max 698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1618 ave 1618 max 1618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1618 Ave neighs/atom = 0.4045 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.834164286381, Press = 65.6545851435213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.963 | 6.963 | 6.963 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 140.33832 140.33832 -0.77339825 -0.77339825 272.99019 272.99019 44580704 44580704 3.3674035 3.3674035 34000 139.81995 139.81995 -0.80388643 -0.80388643 272.04636 272.04636 52330885 52330885 2.8658146 2.8658146 Loop time of 1.44663 on 1 procs for 1000 steps with 4000 atoms Performance: 59.725 ns/day, 0.402 hours/ns, 691.262 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70624 | 0.70624 | 0.70624 | 0.0 | 48.82 Neigh | 0.17765 | 0.17765 | 0.17765 | 0.0 | 12.28 Comm | 0.0088696 | 0.0088696 | 0.0088696 | 0.0 | 0.61 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.50197 | 0.50197 | 0.50197 | 0.0 | 34.70 Other | | 0.05188 | | | 3.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 661 ave 661 max 661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1374 ave 1374 max 1374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1374 Ave neighs/atom = 0.3435 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.857923738452, Press = 63.5056739770956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.307 | 7.307 | 7.307 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 139.81995 139.81995 -0.80388643 -0.80388643 272.04636 272.04636 52330885 52330885 2.8658146 2.8658146 35000 139.73817 139.73817 -0.66932571 -0.66932571 271.62783 271.62783 61389922 61389922 2.4277988 2.4277988 Loop time of 1.22838 on 1 procs for 1000 steps with 4000 atoms Performance: 70.336 ns/day, 0.341 hours/ns, 814.079 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63127 | 0.63127 | 0.63127 | 0.0 | 51.39 Neigh | 0.12168 | 0.12168 | 0.12168 | 0.0 | 9.91 Comm | 0.0089147 | 0.0089147 | 0.0089147 | 0.0 | 0.73 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.45474 | 0.45474 | 0.45474 | 0.0 | 37.02 Other | | 0.01175 | | | 0.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 629 ave 629 max 629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1170 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1170 Ave neighs/atom = 0.2925 Neighbor list builds = 39 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.879884348757, Press = 61.4840328284938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.535 | 7.535 | 7.535 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 139.73817 139.73817 -0.66932571 -0.66932571 271.62783 271.62783 61389922 61389922 2.4277988 2.4277988 36000 142.25977 142.25977 -0.52364893 -0.52364893 276.22421 276.22421 72000808 72000808 2.1285274 2.1285274 Loop time of 1.06413 on 1 procs for 1000 steps with 4000 atoms Performance: 81.193 ns/day, 0.296 hours/ns, 939.737 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43741 | 0.43741 | 0.43741 | 0.0 | 41.10 Neigh | 0.20548 | 0.20548 | 0.20548 | 0.0 | 19.31 Comm | 0.0083799 | 0.0083799 | 0.0083799 | 0.0 | 0.79 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38133 | 0.38133 | 0.38133 | 0.0 | 35.83 Other | | 0.0315 | | | 2.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 579 ave 579 max 579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 984 ave 984 max 984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984 Ave neighs/atom = 0.246 Neighbor list builds = 41 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.887493480207, Press = 59.5799412869699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.866 | 7.866 | 7.866 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 142.25977 142.25977 -0.52364893 -0.52364893 276.22421 276.22421 72000808 72000808 2.1285274 2.1285274 37000 142.53418 142.53418 -0.56266714 -0.56266714 276.83055 276.83055 84429013 84429013 1.8059533 1.8059533 Loop time of 0.986331 on 1 procs for 1000 steps with 4000 atoms Performance: 87.597 ns/day, 0.274 hours/ns, 1013.858 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5145 | 0.5145 | 0.5145 | 0.0 | 52.16 Neigh | 0.21777 | 0.21777 | 0.21777 | 0.0 | 22.08 Comm | 0.0077655 | 0.0077655 | 0.0077655 | 0.0 | 0.79 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23536 | 0.23536 | 0.23536 | 0.0 | 23.86 Other | | 0.0109 | | | 1.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 542 ave 542 max 542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 832 ave 832 max 832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 832 Ave neighs/atom = 0.208 Neighbor list builds = 41 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.897923143867, Press = 57.7840874545647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.324 | 8.324 | 8.324 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 142.53418 142.53418 -0.56266714 -0.56266714 276.83055 276.83055 84429013 84429013 1.8059533 1.8059533 38000 139.75569 139.75569 -0.48003733 -0.48003733 271.29553 271.29553 98943946 98943946 1.5111288 1.5111288 Loop time of 1.19586 on 1 procs for 1000 steps with 4000 atoms Performance: 72.249 ns/day, 0.332 hours/ns, 836.220 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57191 | 0.57191 | 0.57191 | 0.0 | 47.82 Neigh | 0.2153 | 0.2153 | 0.2153 | 0.0 | 18.00 Comm | 0.0079789 | 0.0079789 | 0.0079789 | 0.0 | 0.67 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32873 | 0.32873 | 0.32873 | 0.0 | 27.49 Other | | 0.07191 | | | 6.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 738 ave 738 max 738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 738 Ave neighs/atom = 0.1845 Neighbor list builds = 43 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.891386405213, Press = 56.0880327669969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.055 | 9.055 | 9.055 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 139.75569 139.75569 -0.48003733 -0.48003733 271.29553 271.29553 98943946 98943946 1.5111288 1.5111288 39000 137.83331 137.83331 -0.36504472 -0.36504472 267.35409 267.35409 1.1593413e+08 1.1593413e+08 1.2689298 1.2689298 Loop time of 1.25925 on 1 procs for 1000 steps with 4000 atoms Performance: 68.612 ns/day, 0.350 hours/ns, 794.124 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57803 | 0.57803 | 0.57803 | 0.0 | 45.90 Neigh | 0.22921 | 0.22921 | 0.22921 | 0.0 | 18.20 Comm | 0.028251 | 0.028251 | 0.028251 | 0.0 | 2.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39244 | 0.39244 | 0.39244 | 0.0 | 31.16 Other | | 0.03129 | | | 2.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 506 ave 506 max 506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688 Ave neighs/atom = 0.172 Neighbor list builds = 45 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.885775101793, Press = 54.4844380801499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.402 | 9.402 | 9.402 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 137.83331 137.83331 -0.36504472 -0.36504472 267.35409 267.35409 1.1593413e+08 1.1593413e+08 1.2689298 1.2689298 40000 140.93609 140.93609 -0.32833966 -0.32833966 273.28563 273.28563 1.357572e+08 1.357572e+08 1.1101067 1.1101067 Loop time of 1.14884 on 1 procs for 1000 steps with 4000 atoms Performance: 75.206 ns/day, 0.319 hours/ns, 870.443 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57053 | 0.57053 | 0.57053 | 0.0 | 49.66 Neigh | 0.24304 | 0.24304 | 0.24304 | 0.0 | 21.16 Comm | 0.008374 | 0.008374 | 0.008374 | 0.0 | 0.73 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.31568 | 0.31568 | 0.31568 | 0.0 | 27.48 Other | | 0.01118 | | | 0.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 616 ave 616 max 616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616 Ave neighs/atom = 0.154 Neighbor list builds = 47 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.871451975766, Press = 52.9662909271713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.16 | 10.16 | 10.16 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 140.93609 140.93609 -0.32833966 -0.32833966 273.28563 273.28563 1.357572e+08 1.357572e+08 1.1101067 1.1101067 41000 141.58627 141.58627 -0.34552493 -0.34552493 274.57668 274.57668 1.5901638e+08 1.5901638e+08 0.95108181 0.95108181 Loop time of 1.20453 on 1 procs for 1000 steps with 4000 atoms Performance: 71.729 ns/day, 0.335 hours/ns, 830.201 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56896 | 0.56896 | 0.56896 | 0.0 | 47.23 Neigh | 0.25388 | 0.25388 | 0.25388 | 0.0 | 21.08 Comm | 0.028207 | 0.028207 | 0.028207 | 0.0 | 2.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32264 | 0.32264 | 0.32264 | 0.0 | 26.79 Other | | 0.03082 | | | 2.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 466 ave 466 max 466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516 ave 516 max 516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516 Ave neighs/atom = 0.129 Neighbor list builds = 50 Dangerous builds = 0 if "${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 159016380.547299 A^3 has become larger than 143481684.999044 A^3. Aborting calculation. Total wall time: 0:03:18