# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.620000004768371*${_u_distance} variable latticeconst_converted equal 3.620000004768371*1 lattice fcc ${latticeconst_converted} lattice fcc 3.62000000476837 Lattice spacing in x,y,z = 3.62 3.62 3.62 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.2 36.2 36.2) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000472069 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style meam/c pair_coeff * * ./SM_656517352485_000-files/b'library.meam' Al Si Mg Cu Fe ./SM_656517352485_000-files/b'AlSiMgCuFe.meam' Cu Reading potential file ./SM_656517352485_000-files/b'library.meam' with DATE: 2012-06-29 Reading potential file ./SM_656517352485_000-files/b'AlSiMgCuFe.meam' with DATE: 2012-06-29 mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47437.9281874599 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47437.9281874599/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47437.9281874599/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47437.9281874599/(1*1*${_u_distance}) variable V0_metal equal 47437.9281874599/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47437.9281874599*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47437.9281874599 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13987.791 -13987.791 -14160 -14160 333.15 333.15 47437.928 47437.928 3877.48 3877.48 1000 -13799.225 -13799.225 -13965.479 -13965.479 321.62847 321.62847 48153.172 48153.172 2484.2564 2484.2564 Loop time of 260.858 on 1 procs for 1000 steps with 4000 atoms Performance: 0.331 ns/day, 72.461 hours/ns, 3.834 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 | 260.36 | 260.36 | 260.36 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078444 | 0.078444 | 0.078444 | 0.0 | 0.03 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.37579 | 0.37579 | 0.37579 | 0.0 | 0.14 Other | | 0.03961 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 268000 ave 268000 max 268000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13799.225 -13799.225 -13965.479 -13965.479 321.62847 321.62847 48153.172 48153.172 2484.2564 2484.2564 2000 -13814.488 -13814.488 -13987.183 -13987.183 334.09072 334.09072 48192.404 48192.404 -491.61784 -491.61784 Loop time of 265.767 on 1 procs for 1000 steps with 4000 atoms Performance: 0.325 ns/day, 73.824 hours/ns, 3.763 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 265.21 | 265.21 | 265.21 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079635 | 0.079635 | 0.079635 | 0.0 | 0.03 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.37705 | 0.37705 | 0.37705 | 0.0 | 0.14 Other | | 0.1 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 262406 ave 262406 max 262406 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524812 ave 524812 max 524812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524812 Ave neighs/atom = 131.203 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13814.488 -13814.488 -13987.183 -13987.183 334.09072 334.09072 48192.404 48192.404 -491.61784 -491.61784 3000 -13807.165 -13807.165 -13981.06 -13981.06 336.41319 336.41319 48224.766 48224.766 -898.67978 -898.67978 Loop time of 263.511 on 1 procs for 1000 steps with 4000 atoms Performance: 0.328 ns/day, 73.198 hours/ns, 3.795 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.07 | 263.07 | 263.07 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058913 | 0.058913 | 0.058913 | 0.0 | 0.02 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.32005 | 0.32005 | 0.32005 | 0.0 | 0.12 Other | | 0.05963 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 263532 ave 263532 max 263532 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 527064 ave 527064 max 527064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527064 Ave neighs/atom = 131.766 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13807.165 -13807.165 -13981.06 -13981.06 336.41319 336.41319 48224.766 48224.766 -898.67978 -898.67978 4000 -13814.634 -13814.634 -13982.329 -13982.329 324.41795 324.41795 48210.904 48210.904 -701.46235 -701.46235 Loop time of 264.601 on 1 procs for 1000 steps with 4000 atoms Performance: 0.327 ns/day, 73.500 hours/ns, 3.779 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.96 | 263.96 | 263.96 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079058 | 0.079058 | 0.079058 | 0.0 | 0.03 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.4835 | 0.4835 | 0.4835 | 0.0 | 0.18 Other | | 0.07998 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 262845 ave 262845 max 262845 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525690 ave 525690 max 525690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525690 Ave neighs/atom = 131.423 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13814.634 -13814.634 -13982.329 -13982.329 324.41795 324.41795 48210.904 48210.904 -701.46235 -701.46235 5000 -13805.467 -13805.467 -13977.908 -13977.908 333.59807 333.59807 48224.637 48224.637 -443.63339 -443.63339 Loop time of 254.564 on 1 procs for 1000 steps with 4000 atoms Performance: 0.339 ns/day, 70.712 hours/ns, 3.928 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.09 | 254.09 | 254.09 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099072 | 0.099072 | 0.099072 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35934 | 0.35934 | 0.35934 | 0.0 | 0.14 Other | | 0.01983 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 263080 ave 263080 max 263080 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526160 ave 526160 max 526160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526160 Ave neighs/atom = 131.54 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 336.005000985749, Press = -540.003674562216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13805.467 -13805.467 -13977.908 -13977.908 333.59807 333.59807 48224.637 48224.637 -443.63339 -443.63339 6000 -13815.033 -13815.033 -13985.239 -13985.239 329.27538 329.27538 48189.602 48189.602 -267.12892 -267.12892 Loop time of 255.769 on 1 procs for 1000 steps with 4000 atoms Performance: 0.338 ns/day, 71.047 hours/ns, 3.910 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 255.35 | 255.35 | 255.35 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079135 | 0.079135 | 0.079135 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32305 | 0.32305 | 0.32305 | 0.0 | 0.13 Other | | 0.01969 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 262918 ave 262918 max 262918 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525836 ave 525836 max 525836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525836 Ave neighs/atom = 131.459 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.288417735216, Press = -56.8282590255398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13815.033 -13815.033 -13985.239 -13985.239 329.27538 329.27538 48189.602 48189.602 -267.12892 -267.12892 7000 -13805.877 -13805.877 -13981.952 -13981.952 340.62917 340.62917 48160.633 48160.633 919.21378 919.21378 Loop time of 255.536 on 1 procs for 1000 steps with 4000 atoms Performance: 0.338 ns/day, 70.982 hours/ns, 3.913 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.91 | 254.91 | 254.91 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099427 | 0.099427 | 0.099427 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4422 | 0.4422 | 0.4422 | 0.0 | 0.17 Other | | 0.08012 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 263565 ave 263565 max 263565 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 527130 ave 527130 max 527130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527130 Ave neighs/atom = 131.782 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.222762584989, Press = -39.1334880140023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13805.877 -13805.877 -13981.952 -13981.952 340.62917 340.62917 48160.633 48160.633 919.21378 919.21378 8000 -13811.02 -13811.02 -13984.206 -13984.206 335.04025 335.04025 48109.463 48109.463 2064.3319 2064.3319 Loop time of 253.016 on 1 procs for 1000 steps with 4000 atoms Performance: 0.341 ns/day, 70.282 hours/ns, 3.952 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 252.62 | 252.62 | 252.62 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05926 | 0.05926 | 0.05926 | 0.0 | 0.02 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31266 | 0.31266 | 0.31266 | 0.0 | 0.12 Other | | 0.01972 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 263342 ave 263342 max 263342 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526684 ave 526684 max 526684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526684 Ave neighs/atom = 131.671 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.266891920165, Press = -13.3704595818812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13811.02 -13811.02 -13984.206 -13984.206 335.04025 335.04025 48109.463 48109.463 2064.3319 2064.3319 9000 -13805.031 -13805.031 -13978.566 -13978.566 335.71705 335.71705 48148.154 48148.154 1594.1941 1594.1941 Loop time of 255.291 on 1 procs for 1000 steps with 4000 atoms Performance: 0.338 ns/day, 70.914 hours/ns, 3.917 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.81 | 254.81 | 254.81 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099571 | 0.099571 | 0.099571 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33815 | 0.33815 | 0.33815 | 0.0 | 0.13 Other | | 0.03998 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 263648 ave 263648 max 263648 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 527296 ave 527296 max 527296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527296 Ave neighs/atom = 131.824 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.455502692683, Press = 2.62374498485194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13805.031 -13805.031 -13978.566 -13978.566 335.71705 335.71705 48148.154 48148.154 1594.1941 1594.1941 10000 -13811.709 -13811.709 -13986.34 -13986.34 337.83556 337.83556 48191.683 48191.683 -341.86455 -341.86455 Loop time of 254.701 on 1 procs for 1000 steps with 4000 atoms Performance: 0.339 ns/day, 70.750 hours/ns, 3.926 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.13 | 254.13 | 254.13 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079132 | 0.079132 | 0.079132 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42758 | 0.42758 | 0.42758 | 0.0 | 0.17 Other | | 0.05992 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 263414 ave 263414 max 263414 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526828 ave 526828 max 526828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526828 Ave neighs/atom = 131.707 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.85900738379, Press = 0.602398549328663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13811.709 -13811.709 -13986.34 -13986.34 337.83556 337.83556 48191.683 48191.683 -341.86455 -341.86455 11000 -13805.07 -13805.07 -13977.195 -13977.195 332.98685 332.98685 48212.919 48212.919 -178.84149 -178.84149 Loop time of 268.167 on 1 procs for 1000 steps with 4000 atoms Performance: 0.322 ns/day, 74.491 hours/ns, 3.729 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 267.65 | 267.65 | 267.65 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099036 | 0.099036 | 0.099036 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40039 | 0.40039 | 0.40039 | 0.0 | 0.15 Other | | 0.0197 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 263644 ave 263644 max 263644 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 527288 ave 527288 max 527288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527288 Ave neighs/atom = 131.822 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.982598731648, Press = -0.0240990207235504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13805.07 -13805.07 -13977.195 -13977.195 332.98685 332.98685 48212.919 48212.919 -178.84149 -178.84149 12000 -13811.469 -13811.469 -13982.479 -13982.479 330.83099 330.83099 48216.329 48216.329 -809.76302 -809.76302 Loop time of 287.799 on 1 procs for 1000 steps with 4000 atoms Performance: 0.300 ns/day, 79.944 hours/ns, 3.475 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 287.26 | 287.26 | 287.26 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14021 | 0.14021 | 0.14021 | 0.0 | 0.05 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36227 | 0.36227 | 0.36227 | 0.0 | 0.13 Other | | 0.04034 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 262909 ave 262909 max 262909 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525818 ave 525818 max 525818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525818 Ave neighs/atom = 131.454 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.977986277551, Press = -2.1364246587216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13811.469 -13811.469 -13982.479 -13982.479 330.83099 330.83099 48216.329 48216.329 -809.76302 -809.76302 13000 -13804.768 -13804.768 -13978.756 -13978.756 336.59165 336.59165 48277.386 48277.386 -2044.2211 -2044.2211 Loop time of 312.471 on 1 procs for 1000 steps with 4000 atoms Performance: 0.277 ns/day, 86.798 hours/ns, 3.200 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 311.83 | 311.83 | 311.83 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11944 | 0.11944 | 0.11944 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47878 | 0.47878 | 0.47878 | 0.0 | 0.15 Other | | 0.03977 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 263114 ave 263114 max 263114 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526228 ave 526228 max 526228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526228 Ave neighs/atom = 131.557 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.097819822057, Press = -6.57069346981467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13804.768 -13804.768 -13978.756 -13978.756 336.59165 336.59165 48277.386 48277.386 -2044.2211 -2044.2211 14000 -13815.266 -13815.266 -13984.739 -13984.739 327.85621 327.85621 48232.749 48232.749 -1501.4948 -1501.4948 Loop time of 319.189 on 1 procs for 1000 steps with 4000 atoms Performance: 0.271 ns/day, 88.664 hours/ns, 3.133 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 318.63 | 318.63 | 318.63 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079409 | 0.079409 | 0.079409 | 0.0 | 0.02 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.4412 | 0.4412 | 0.4412 | 0.0 | 0.14 Other | | 0.03975 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 262908 ave 262908 max 262908 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525816 ave 525816 max 525816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525816 Ave neighs/atom = 131.454 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.020943816619, Press = -10.8861958127085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13815.266 -13815.266 -13984.739 -13984.739 327.85621 327.85621 48232.749 48232.749 -1501.4948 -1501.4948 15000 -13809.95 -13809.95 -13982.077 -13982.077 332.99251 332.99251 48188.028 48188.028 14.662275 14.662275 Loop time of 312.055 on 1 procs for 1000 steps with 4000 atoms Performance: 0.277 ns/day, 86.682 hours/ns, 3.205 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 311.42 | 311.42 | 311.42 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079177 | 0.079177 | 0.079177 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.49177 | 0.49177 | 0.49177 | 0.0 | 0.16 Other | | 0.05988 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 263131 ave 263131 max 263131 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526262 ave 526262 max 526262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526262 Ave neighs/atom = 131.565 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.938300149037, Press = -8.37560995085958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13809.95 -13809.95 -13982.077 -13982.077 332.99251 332.99251 48188.028 48188.028 14.662275 14.662275 16000 -13811.348 -13811.348 -13981.628 -13981.628 329.41956 329.41956 48155.753 48155.753 999.69684 999.69684 Loop time of 314.142 on 1 procs for 1000 steps with 4000 atoms Performance: 0.275 ns/day, 87.262 hours/ns, 3.183 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 313.68 | 313.68 | 313.68 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059016 | 0.059016 | 0.059016 | 0.0 | 0.02 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.34549 | 0.34549 | 0.34549 | 0.0 | 0.11 Other | | 0.05972 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 263190 ave 263190 max 263190 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526380 ave 526380 max 526380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526380 Ave neighs/atom = 131.595 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.950246953668, Press = -5.01709701545111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13811.348 -13811.348 -13981.628 -13981.628 329.41956 329.41956 48155.753 48155.753 999.69684 999.69684 17000 -13803.022 -13803.022 -13977.602 -13977.602 337.73582 337.73582 48156.57 48156.57 1414.6396 1414.6396 Loop time of 306.793 on 1 procs for 1000 steps with 4000 atoms Performance: 0.282 ns/day, 85.220 hours/ns, 3.260 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 306.13 | 306.13 | 306.13 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15958 | 0.15958 | 0.15958 | 0.0 | 0.05 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.44121 | 0.44121 | 0.44121 | 0.0 | 0.14 Other | | 0.0598 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 263451 ave 263451 max 263451 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526902 ave 526902 max 526902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526902 Ave neighs/atom = 131.726 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.024746969309, Press = -1.44356259968271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13803.022 -13803.022 -13977.602 -13977.602 337.73582 337.73582 48156.57 48156.57 1414.6396 1414.6396 18000 -13810.823 -13810.823 -13983.501 -13983.501 334.05539 334.05539 48159.133 48159.133 794.32987 794.32987 Loop time of 300.516 on 1 procs for 1000 steps with 4000 atoms Performance: 0.288 ns/day, 83.477 hours/ns, 3.328 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 299.88 | 299.88 | 299.88 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11936 | 0.11936 | 0.11936 | 0.0 | 0.04 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.45402 | 0.45402 | 0.45402 | 0.0 | 0.15 Other | | 0.05984 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 263281 ave 263281 max 263281 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526562 ave 526562 max 526562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526562 Ave neighs/atom = 131.641 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.992218593723, Press = -0.48440727448422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13810.823 -13810.823 -13983.501 -13983.501 334.05539 334.05539 48159.133 48159.133 794.32987 794.32987 19000 -13815.308 -13815.308 -13986.791 -13986.791 331.7451 331.7451 48169.258 48169.258 62.700989 62.700989 Loop time of 296.266 on 1 procs for 1000 steps with 4000 atoms Performance: 0.292 ns/day, 82.296 hours/ns, 3.375 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 295.69 | 295.69 | 295.69 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11916 | 0.11916 | 0.11916 | 0.0 | 0.04 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.38058 | 0.38058 | 0.38058 | 0.0 | 0.13 Other | | 0.08001 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 263651 ave 263651 max 263651 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 527302 ave 527302 max 527302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527302 Ave neighs/atom = 131.826 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.872458719848, Press = 1.08144485014867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13815.308 -13815.308 -13986.791 -13986.791 331.7451 331.7451 48169.258 48169.258 62.700989 62.700989 20000 -13809.111 -13809.111 -13983.826 -13983.826 337.99751 337.99751 48236.639 48236.639 -1359.9832 -1359.9832 Loop time of 296.277 on 1 procs for 1000 steps with 4000 atoms Performance: 0.292 ns/day, 82.299 hours/ns, 3.375 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 295.66 | 295.66 | 295.66 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19967 | 0.19967 | 0.19967 | 0.0 | 0.07 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.34117 | 0.34117 | 0.34117 | 0.0 | 0.12 Other | | 0.07976 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 263504 ave 263504 max 263504 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 527008 ave 527008 max 527008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527008 Ave neighs/atom = 131.752 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.713613427726, Press = 4.54931497332502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13809.111 -13809.111 -13983.826 -13983.826 337.99751 337.99751 48236.639 48236.639 -1359.9832 -1359.9832 21000 -13810.829 -13810.829 -13981.069 -13981.069 329.33964 329.33964 48257.486 48257.486 -1754.8722 -1754.8722 Loop time of 274.755 on 1 procs for 1000 steps with 4000 atoms Performance: 0.314 ns/day, 76.321 hours/ns, 3.640 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 274.3 | 274.3 | 274.3 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058841 | 0.058841 | 0.058841 | 0.0 | 0.02 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37997 | 0.37997 | 0.37997 | 0.0 | 0.14 Other | | 0.01966 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 263266 ave 263266 max 263266 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526532 ave 526532 max 526532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526532 Ave neighs/atom = 131.633 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.77972600491, Press = 0.146910683835749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13810.829 -13810.829 -13981.069 -13981.069 329.33964 329.33964 48257.486 48257.486 -1754.8722 -1754.8722 22000 -13809.658 -13809.658 -13982.039 -13982.039 333.4824 333.4824 48226.622 48226.622 -997.25916 -997.25916 Loop time of 265.999 on 1 procs for 1000 steps with 4000 atoms Performance: 0.325 ns/day, 73.889 hours/ns, 3.759 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 265.38 | 265.38 | 265.38 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1595 | 0.1595 | 0.1595 | 0.0 | 0.06 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44023 | 0.44023 | 0.44023 | 0.0 | 0.17 Other | | 0.0195 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 263166 ave 263166 max 263166 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526332 ave 526332 max 526332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526332 Ave neighs/atom = 131.583 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.733796689258, Press = -2.00574506185741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13809.658 -13809.658 -13982.039 -13982.039 333.4824 333.4824 48226.622 48226.622 -997.25916 -997.25916 23000 -13809.05 -13809.05 -13979.556 -13979.556 329.85512 329.85512 48205.416 48205.416 -133.13218 -133.13218 Loop time of 251.933 on 1 procs for 1000 steps with 4000 atoms Performance: 0.343 ns/day, 69.981 hours/ns, 3.969 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 251.48 | 251.48 | 251.48 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058613 | 0.058613 | 0.058613 | 0.0 | 0.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29963 | 0.29963 | 0.29963 | 0.0 | 0.12 Other | | 0.09973 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 263170 ave 263170 max 263170 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526340 ave 526340 max 526340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526340 Ave neighs/atom = 131.585 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.630798745052, Press = -3.22617086326238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13809.05 -13809.05 -13979.556 -13979.556 329.85512 329.85512 48205.416 48205.416 -133.13218 -133.13218 24000 -13816.697 -13816.697 -13984.989 -13984.989 325.57374 325.57374 48150.836 48150.836 782.17169 782.17169 Loop time of 252.791 on 1 procs for 1000 steps with 4000 atoms Performance: 0.342 ns/day, 70.220 hours/ns, 3.956 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 252.26 | 252.26 | 252.26 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058936 | 0.058936 | 0.058936 | 0.0 | 0.02 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41017 | 0.41017 | 0.41017 | 0.0 | 0.16 Other | | 0.05969 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 263217 ave 263217 max 263217 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526434 ave 526434 max 526434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526434 Ave neighs/atom = 131.608 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.522611070946, Press = -3.606977629163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13816.697 -13816.697 -13984.989 -13984.989 325.57374 325.57374 48150.836 48150.836 782.17169 782.17169 25000 -13811.686 -13811.686 -13984.509 -13984.509 334.33838 334.33838 48103.154 48103.154 2242.3574 2242.3574 Loop time of 251.629 on 1 procs for 1000 steps with 4000 atoms Performance: 0.343 ns/day, 69.897 hours/ns, 3.974 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.93 | 250.93 | 250.93 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13908 | 0.13908 | 0.13908 | 0.0 | 0.06 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44112 | 0.44112 | 0.44112 | 0.0 | 0.18 Other | | 0.1202 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 263502 ave 263502 max 263502 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 527004 ave 527004 max 527004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527004 Ave neighs/atom = 131.751 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.481144357709, Press = -2.96048021091706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13811.686 -13811.686 -13984.509 -13984.509 334.33838 334.33838 48103.154 48103.154 2242.3574 2242.3574 26000 -13810.35 -13810.35 -13980.927 -13980.927 329.99164 329.99164 48102.169 48102.169 2571.3124 2571.3124 Loop time of 251.065 on 1 procs for 1000 steps with 4000 atoms Performance: 0.344 ns/day, 69.740 hours/ns, 3.983 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.51 | 250.51 | 250.51 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059214 | 0.059214 | 0.059214 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47403 | 0.47403 | 0.47403 | 0.0 | 0.19 Other | | 0.01995 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 263593 ave 263593 max 263593 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 527186 ave 527186 max 527186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527186 Ave neighs/atom = 131.797 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.466900713769, Press = -0.15155016436213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13810.35 -13810.35 -13980.927 -13980.927 329.99164 329.99164 48102.169 48102.169 2571.3124 2571.3124 27000 -13806.722 -13806.722 -13983.082 -13983.082 341.18012 341.18012 48180.672 48180.672 331.83845 331.83845 Loop time of 230.376 on 1 procs for 1000 steps with 4000 atoms Performance: 0.375 ns/day, 63.993 hours/ns, 4.341 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 229.91 | 229.91 | 229.91 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17947 | 0.17947 | 0.17947 | 0.0 | 0.08 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26186 | 0.26186 | 0.26186 | 0.0 | 0.11 Other | | 0.01985 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 263532 ave 263532 max 263532 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 527064 ave 527064 max 527064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527064 Ave neighs/atom = 131.766 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.442140404554, Press = -0.493000727692734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13806.722 -13806.722 -13983.082 -13983.082 341.18012 341.18012 48180.672 48180.672 331.83845 331.83845 28000 -13814.579 -13814.579 -13985.202 -13985.202 330.08182 330.08182 48181.342 48181.342 -69.773814 -69.773814 Loop time of 235.224 on 1 procs for 1000 steps with 4000 atoms Performance: 0.367 ns/day, 65.340 hours/ns, 4.251 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.72 | 234.72 | 234.72 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099334 | 0.099334 | 0.099334 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36187 | 0.36187 | 0.36187 | 0.0 | 0.15 Other | | 0.03983 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 263513 ave 263513 max 263513 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 527026 ave 527026 max 527026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527026 Ave neighs/atom = 131.756 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.419362346027, Press = -0.463521564467232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13814.579 -13814.579 -13985.202 -13985.202 330.08182 330.08182 48181.342 48181.342 -69.773814 -69.773814 29000 -13806.564 -13806.564 -13981.899 -13981.899 339.19915 339.19915 48215.255 48215.255 -564.88486 -564.88486 Loop time of 204.93 on 1 procs for 1000 steps with 4000 atoms Performance: 0.422 ns/day, 56.925 hours/ns, 4.880 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.6 | 204.6 | 204.6 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048656 | 0.048656 | 0.048656 | 0.0 | 0.02 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.24275 | 0.24275 | 0.24275 | 0.0 | 0.12 Other | | 0.03976 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 263383 ave 263383 max 263383 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526766 ave 526766 max 526766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526766 Ave neighs/atom = 131.691 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.388277340961, Press = 0.191776283503733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13806.564 -13806.564 -13981.899 -13981.899 339.19915 339.19915 48215.255 48215.255 -564.88486 -564.88486 30000 -13815.013 -13815.013 -13982.805 -13982.805 324.60416 324.60416 48264.914 48264.914 -2159.5333 -2159.5333 Loop time of 267.35 on 1 procs for 1000 steps with 4000 atoms Performance: 0.323 ns/day, 74.264 hours/ns, 3.740 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.79 | 266.79 | 266.79 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099631 | 0.099631 | 0.099631 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40236 | 0.40236 | 0.40236 | 0.0 | 0.15 Other | | 0.05992 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 263079 ave 263079 max 263079 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526158 ave 526158 max 526158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526158 Ave neighs/atom = 131.54 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 48190.6513048821 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0