# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.323440730571747*${_u_distance} variable latticeconst_converted equal 3.323440730571747*1 lattice bcc ${latticeconst_converted} lattice bcc 3.32344073057175 Lattice spacing in x,y,z = 3.32344 3.32344 3.32344 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (33.2344 33.2344 33.2344) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000286102 secs variable mass_converted equal 180.9479*${_u_mass} variable mass_converted equal 180.9479*1 # specify which KIM Model to use pair_style meam/spline pair_coeff * * ./SM_907764821792_000-files/b'coeff.Ta.OpenKim.meam.spline' Ta mass 1 ${mass_converted} mass 1 180.9479 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 36708.2612794193 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36708.2612794193/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36708.2612794193/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 36708.2612794193/(1*1*${_u_distance}) variable V0_metal equal 36708.2612794193/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 36708.2612794193*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 36708.2612794193 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16076.341 -16076.341 -16146.92 -16146.92 273.15 273.15 36708.261 36708.261 2053.7089 2053.7089 1000 -16002.469 -16002.469 -16073.265 -16073.265 273.98752 273.98752 36826.312 36826.312 389.58651 389.58651 Loop time of 157.645 on 1 procs for 1000 steps with 2000 atoms Performance: 0.548 ns/day, 43.790 hours/ns, 6.343 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.29 | 157.29 | 157.29 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065553 | 0.065553 | 0.065553 | 0.0 | 0.04 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.2418 | 0.2418 | 0.2418 | 0.0 | 0.15 Other | | 0.052 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16002.469 -16002.469 -16073.265 -16073.265 273.98752 273.98752 36826.312 36826.312 389.58651 389.58651 2000 -16003.526 -16003.526 -16074.941 -16074.941 276.38386 276.38386 36876.277 36876.277 -2501.1698 -2501.1698 Loop time of 162.379 on 1 procs for 1000 steps with 2000 atoms Performance: 0.532 ns/day, 45.105 hours/ns, 6.158 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.89 | 161.89 | 161.89 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10635 | 0.10635 | 0.10635 | 0.0 | 0.07 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.32652 | 0.32652 | 0.32652 | 0.0 | 0.20 Other | | 0.05185 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106563 ave 106563 max 106563 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213126 ave 213126 max 213126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213126 Ave neighs/atom = 106.563 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16003.526 -16003.526 -16074.941 -16074.941 276.38386 276.38386 36876.277 36876.277 -2501.1698 -2501.1698 3000 -16004.63 -16004.63 -16075.48 -16075.48 274.19408 274.19408 36794.969 36794.969 1624.3957 1624.3957 Loop time of 138.346 on 1 procs for 1000 steps with 2000 atoms Performance: 0.625 ns/day, 38.429 hours/ns, 7.228 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.1 | 138.1 | 138.1 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045138 | 0.045138 | 0.045138 | 0.0 | 0.03 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.18766 | 0.18766 | 0.18766 | 0.0 | 0.14 Other | | 0.01189 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106310 ave 106310 max 106310 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212620 ave 212620 max 212620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212620 Ave neighs/atom = 106.31 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16004.63 -16004.63 -16075.48 -16075.48 274.19408 274.19408 36794.969 36794.969 1624.3957 1624.3957 4000 -16006.928 -16006.928 -16078.433 -16078.433 276.7308 276.7308 36797.322 36797.322 1054.5687 1054.5687 Loop time of 142.714 on 1 procs for 1000 steps with 2000 atoms Performance: 0.605 ns/day, 39.643 hours/ns, 7.007 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.45 | 142.45 | 142.45 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025152 | 0.025152 | 0.025152 | 0.0 | 0.02 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.20926 | 0.20926 | 0.20926 | 0.0 | 0.15 Other | | 0.03178 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106635 ave 106635 max 106635 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213270 ave 213270 max 213270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213270 Ave neighs/atom = 106.635 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16006.928 -16006.928 -16078.433 -16078.433 276.7308 276.7308 36797.322 36797.322 1054.5687 1054.5687 5000 -16003.006 -16003.006 -16079.467 -16079.467 295.91512 295.91512 36851.984 36851.984 -1551.6168 -1551.6168 Loop time of 140.816 on 1 procs for 1000 steps with 2000 atoms Performance: 0.614 ns/day, 39.115 hours/ns, 7.101 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.47 | 140.47 | 140.47 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10502 | 0.10502 | 0.10502 | 0.0 | 0.07 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.20943 | 0.20943 | 0.20943 | 0.0 | 0.15 Other | | 0.03185 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106625 ave 106625 max 106625 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213250 ave 213250 max 213250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213250 Ave neighs/atom = 106.625 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.720132837399, Press = 318.550128586634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16003.006 -16003.006 -16079.467 -16079.467 295.91512 295.91512 36851.984 36851.984 -1551.6168 -1551.6168 6000 -16004.848 -16004.848 -16080.325 -16080.325 292.10636 292.10636 36835.97 36835.97 -949.26904 -949.26904 Loop time of 138.113 on 1 procs for 1000 steps with 2000 atoms Performance: 0.626 ns/day, 38.365 hours/ns, 7.240 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.81 | 137.81 | 137.81 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024871 | 0.024871 | 0.024871 | 0.0 | 0.02 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.26556 | 0.26556 | 0.26556 | 0.0 | 0.19 Other | | 0.01166 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106511 ave 106511 max 106511 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213022 ave 213022 max 213022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213022 Ave neighs/atom = 106.511 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.761192401416, Press = -29.3229308104519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16004.848 -16004.848 -16080.325 -16080.325 292.10636 292.10636 36835.97 36835.97 -949.26904 -949.26904 7000 -16007.571 -16007.571 -16074.064 -16074.064 257.33566 257.33566 36832.313 36832.313 -209.73148 -209.73148 Loop time of 156.077 on 1 procs for 1000 steps with 2000 atoms Performance: 0.554 ns/day, 43.355 hours/ns, 6.407 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.76 | 155.76 | 155.76 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025069 | 0.025069 | 0.025069 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25992 | 0.25992 | 0.25992 | 0.0 | 0.17 Other | | 0.03164 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106636 ave 106636 max 106636 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213272 ave 213272 max 213272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213272 Ave neighs/atom = 106.636 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.197471657519, Press = 31.2835656336904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16007.571 -16007.571 -16074.064 -16074.064 257.33566 257.33566 36832.313 36832.313 -209.73148 -209.73148 8000 -16003.656 -16003.656 -16078.501 -16078.501 289.65905 289.65905 36809.255 36809.255 602.04209 602.04209 Loop time of 163.365 on 1 procs for 1000 steps with 2000 atoms Performance: 0.529 ns/day, 45.379 hours/ns, 6.121 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.02 | 163.02 | 163.02 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065254 | 0.065254 | 0.065254 | 0.0 | 0.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2504 | 0.2504 | 0.2504 | 0.0 | 0.15 Other | | 0.03174 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106253 ave 106253 max 106253 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212506 ave 212506 max 212506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212506 Ave neighs/atom = 106.253 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.358125343305, Press = -1.73930192905838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16003.656 -16003.656 -16078.501 -16078.501 289.65905 289.65905 36809.255 36809.255 602.04209 602.04209 9000 -16006.798 -16006.798 -16076.317 -16076.317 269.04531 269.04531 36845.61 36845.61 -1199.114 -1199.114 Loop time of 144.363 on 1 procs for 1000 steps with 2000 atoms Performance: 0.598 ns/day, 40.101 hours/ns, 6.927 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144 | 144 | 144 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054909 | 0.054909 | 0.054909 | 0.0 | 0.04 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25029 | 0.25029 | 0.25029 | 0.0 | 0.17 Other | | 0.06159 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106756 ave 106756 max 106756 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213512 ave 213512 max 213512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213512 Ave neighs/atom = 106.756 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.616127995961, Press = 9.73909308169187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16006.798 -16006.798 -16076.317 -16076.317 269.04531 269.04531 36845.61 36845.61 -1199.114 -1199.114 10000 -16003.791 -16003.791 -16079.302 -16079.302 292.23334 292.23334 36809.99 36809.99 598.42417 598.42417 Loop time of 126.401 on 1 procs for 1000 steps with 2000 atoms Performance: 0.684 ns/day, 35.111 hours/ns, 7.911 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.1 | 126.1 | 126.1 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085032 | 0.085032 | 0.085032 | 0.0 | 0.07 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20173 | 0.20173 | 0.20173 | 0.0 | 0.16 Other | | 0.01146 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106460 ave 106460 max 106460 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212920 ave 212920 max 212920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212920 Ave neighs/atom = 106.46 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.163047552476, Press = -5.9706360175831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16003.791 -16003.791 -16079.302 -16079.302 292.23334 292.23334 36809.99 36809.99 598.42417 598.42417 11000 -16004.47 -16004.47 -16071.793 -16071.793 260.54844 260.54844 36799.814 36799.814 1509.1724 1509.1724 Loop time of 140.88 on 1 procs for 1000 steps with 2000 atoms Performance: 0.613 ns/day, 39.133 hours/ns, 7.098 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.55 | 140.55 | 140.55 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08486 | 0.08486 | 0.08486 | 0.0 | 0.06 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23326 | 0.23326 | 0.23326 | 0.0 | 0.17 Other | | 0.01163 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106917 ave 106917 max 106917 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213834 ave 213834 max 213834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213834 Ave neighs/atom = 106.917 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.28578723654, Press = 5.65118753016891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16004.47 -16004.47 -16071.793 -16071.793 260.54844 260.54844 36799.814 36799.814 1509.1724 1509.1724 12000 -16003.353 -16003.353 -16077.94 -16077.94 288.66086 288.66086 36809.604 36809.604 844.09871 844.09871 Loop time of 141.749 on 1 procs for 1000 steps with 2000 atoms Performance: 0.610 ns/day, 39.375 hours/ns, 7.055 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.37 | 141.37 | 141.37 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085162 | 0.085162 | 0.085162 | 0.0 | 0.06 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.26424 | 0.26424 | 0.26424 | 0.0 | 0.19 Other | | 0.03189 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106700 ave 106700 max 106700 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213400 ave 213400 max 213400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213400 Ave neighs/atom = 106.7 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.391665435267, Press = 8.08395198851887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16003.353 -16003.353 -16077.94 -16077.94 288.66086 288.66086 36809.604 36809.604 844.09871 844.09871 13000 -16004.957 -16004.957 -16075.964 -16075.964 274.80335 274.80335 36856.082 36856.082 -1729.6884 -1729.6884 Loop time of 139.351 on 1 procs for 1000 steps with 2000 atoms Performance: 0.620 ns/day, 38.709 hours/ns, 7.176 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.08 | 139.08 | 139.08 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04577 | 0.04577 | 0.04577 | 0.0 | 0.03 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21437 | 0.21437 | 0.21437 | 0.0 | 0.15 Other | | 0.01193 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106717 ave 106717 max 106717 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213434 ave 213434 max 213434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213434 Ave neighs/atom = 106.717 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.399882971017, Press = 0.0028375846152154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16004.957 -16004.957 -16075.964 -16075.964 274.80335 274.80335 36856.082 36856.082 -1729.6884 -1729.6884 14000 -16002.434 -16002.434 -16072.278 -16072.278 270.30486 270.30486 36861.09 36861.09 -1355.3958 -1355.3958 Loop time of 130.858 on 1 procs for 1000 steps with 2000 atoms Performance: 0.660 ns/day, 36.349 hours/ns, 7.642 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.59 | 130.59 | 130.59 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044453 | 0.044453 | 0.044453 | 0.0 | 0.03 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21321 | 0.21321 | 0.21321 | 0.0 | 0.16 Other | | 0.01164 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106329 ave 106329 max 106329 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212658 ave 212658 max 212658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212658 Ave neighs/atom = 106.329 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.360355068779, Press = 2.19399421955775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16002.434 -16002.434 -16072.278 -16072.278 270.30486 270.30486 36861.09 36861.09 -1355.3958 -1355.3958 15000 -16003.269 -16003.269 -16077.218 -16077.218 286.19068 286.19068 36775.187 36775.187 2564.8305 2564.8305 Loop time of 142.617 on 1 procs for 1000 steps with 2000 atoms Performance: 0.606 ns/day, 39.616 hours/ns, 7.012 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.29 | 142.29 | 142.29 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045054 | 0.045054 | 0.045054 | 0.0 | 0.03 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.23155 | 0.23155 | 0.23155 | 0.0 | 0.16 Other | | 0.05159 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106232 ave 106232 max 106232 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212464 ave 212464 max 212464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212464 Ave neighs/atom = 106.232 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.32825694602, Press = -0.762612632175016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16003.269 -16003.269 -16077.218 -16077.218 286.19068 286.19068 36775.187 36775.187 2564.8305 2564.8305 16000 -16003.602 -16003.602 -16075.615 -16075.615 278.69567 278.69567 36836.564 36836.564 -605.21317 -605.21317 Loop time of 139.027 on 1 procs for 1000 steps with 2000 atoms Performance: 0.621 ns/day, 38.618 hours/ns, 7.193 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.78 | 138.78 | 138.78 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065005 | 0.065005 | 0.065005 | 0.0 | 0.05 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17067 | 0.17067 | 0.17067 | 0.0 | 0.12 Other | | 0.01157 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106865 ave 106865 max 106865 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213730 ave 213730 max 213730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213730 Ave neighs/atom = 106.865 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.245637379631, Press = 3.46348159224485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16003.602 -16003.602 -16075.615 -16075.615 278.69567 278.69567 36836.564 36836.564 -605.21317 -605.21317 17000 -16003.761 -16003.761 -16072.581 -16072.581 266.34223 266.34223 36852.933 36852.933 -1192.8334 -1192.8334 Loop time of 123.932 on 1 procs for 1000 steps with 2000 atoms Performance: 0.697 ns/day, 34.426 hours/ns, 8.069 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.62 | 123.62 | 123.62 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074831 | 0.074831 | 0.074831 | 0.0 | 0.06 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.18998 | 0.18998 | 0.18998 | 0.0 | 0.15 Other | | 0.05169 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106451 ave 106451 max 106451 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212902 ave 212902 max 212902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212902 Ave neighs/atom = 106.451 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.325616316421, Press = 0.568919785379986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16003.761 -16003.761 -16072.581 -16072.581 266.34223 266.34223 36852.933 36852.933 -1192.8334 -1192.8334 18000 -16004.743 -16004.743 -16080.42 -16080.42 292.87646 292.87646 36828.99 36828.99 -584.06344 -584.06344 Loop time of 120.638 on 1 procs for 1000 steps with 2000 atoms Performance: 0.716 ns/day, 33.510 hours/ns, 8.289 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.35 | 120.35 | 120.35 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044724 | 0.044724 | 0.044724 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23088 | 0.23088 | 0.23088 | 0.0 | 0.19 Other | | 0.0116 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106293 ave 106293 max 106293 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212586 ave 212586 max 212586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212586 Ave neighs/atom = 106.293 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.228602605666, Press = -0.725540754573289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16004.743 -16004.743 -16080.42 -16080.42 292.87646 292.87646 36828.99 36828.99 -584.06344 -584.06344 19000 -16006.124 -16006.124 -16078.015 -16078.015 278.22627 278.22627 36769.312 36769.312 2548.9513 2548.9513 Loop time of 110.3 on 1 procs for 1000 steps with 2000 atoms Performance: 0.783 ns/day, 30.639 hours/ns, 9.066 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.03 | 110.03 | 110.03 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044565 | 0.044565 | 0.044565 | 0.0 | 0.04 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20953 | 0.20953 | 0.20953 | 0.0 | 0.19 Other | | 0.01154 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106627 ave 106627 max 106627 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213254 ave 213254 max 213254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213254 Ave neighs/atom = 106.627 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.226779165448, Press = 2.73274799679807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16006.124 -16006.124 -16078.015 -16078.015 278.22627 278.22627 36769.312 36769.312 2548.9513 2548.9513 20000 -16003.206 -16003.206 -16077.677 -16077.677 288.20942 288.20942 36844.678 36844.678 -956.23938 -956.23938 Loop time of 117.644 on 1 procs for 1000 steps with 2000 atoms Performance: 0.734 ns/day, 32.679 hours/ns, 8.500 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.48 | 117.48 | 117.48 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024863 | 0.024863 | 0.024863 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13052 | 0.13052 | 0.13052 | 0.0 | 0.11 Other | | 0.0115 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106852 ave 106852 max 106852 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213704 ave 213704 max 213704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213704 Ave neighs/atom = 106.852 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.19530125463, Press = 3.15176022420195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16003.206 -16003.206 -16077.677 -16077.677 288.20942 288.20942 36844.678 36844.678 -956.23938 -956.23938 21000 -16004.693 -16004.693 -16076.189 -16076.189 276.6946 276.6946 36838.09 36838.09 -743.59687 -743.59687 Loop time of 113.385 on 1 procs for 1000 steps with 2000 atoms Performance: 0.762 ns/day, 31.496 hours/ns, 8.820 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.1 | 113.1 | 113.1 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04461 | 0.04461 | 0.04461 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.23163 | 0.23163 | 0.23163 | 0.0 | 0.20 Other | | 0.01151 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106507 ave 106507 max 106507 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213014 ave 213014 max 213014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213014 Ave neighs/atom = 106.507 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.345347167591, Press = -3.36907881445702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16004.693 -16004.693 -16076.189 -16076.189 276.6946 276.6946 36838.09 36838.09 -743.59687 -743.59687 22000 -16006.28 -16006.28 -16075.924 -16075.924 269.52951 269.52951 36794.583 36794.583 1623.1376 1623.1376 Loop time of 129.592 on 1 procs for 1000 steps with 2000 atoms Performance: 0.667 ns/day, 35.998 hours/ns, 7.717 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.28 | 129.28 | 129.28 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084959 | 0.084959 | 0.084959 | 0.0 | 0.07 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21507 | 0.21507 | 0.21507 | 0.0 | 0.17 Other | | 0.01153 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106520 ave 106520 max 106520 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213040 ave 213040 max 213040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213040 Ave neighs/atom = 106.52 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.446086604738, Press = 2.95817868658943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16006.28 -16006.28 -16075.924 -16075.924 269.52951 269.52951 36794.583 36794.583 1623.1376 1623.1376 23000 -16002.011 -16002.011 -16070.908 -16070.908 266.63905 266.63905 36880.345 36880.345 -2464.2864 -2464.2864 Loop time of 124.909 on 1 procs for 1000 steps with 2000 atoms Performance: 0.692 ns/day, 34.697 hours/ns, 8.006 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.6 | 124.6 | 124.6 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05481 | 0.05481 | 0.05481 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22028 | 0.22028 | 0.22028 | 0.0 | 0.18 Other | | 0.03147 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106777 ave 106777 max 106777 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213554 ave 213554 max 213554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213554 Ave neighs/atom = 106.777 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.490766830908, Press = 4.12109991457544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16002.011 -16002.011 -16070.908 -16070.908 266.63905 266.63905 36880.345 36880.345 -2464.2864 -2464.2864 24000 -16005.564 -16005.564 -16077.294 -16077.294 277.60155 277.60155 36797.794 36797.794 1236.9254 1236.9254 Loop time of 122.69 on 1 procs for 1000 steps with 2000 atoms Performance: 0.704 ns/day, 34.081 hours/ns, 8.151 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.41 | 122.41 | 122.41 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025245 | 0.025245 | 0.025245 | 0.0 | 0.02 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.22575 | 0.22575 | 0.22575 | 0.0 | 0.18 Other | | 0.03168 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106070 ave 106070 max 106070 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212140 ave 212140 max 212140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212140 Ave neighs/atom = 106.07 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.501794729674, Press = -0.346003825462713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16005.564 -16005.564 -16077.294 -16077.294 277.60155 277.60155 36797.794 36797.794 1236.9254 1236.9254 25000 -16003.187 -16003.187 -16075.182 -16075.182 278.62876 278.62876 36839.285 36839.285 -516.16958 -516.16958 Loop time of 137.525 on 1 procs for 1000 steps with 2000 atoms Performance: 0.628 ns/day, 38.201 hours/ns, 7.271 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.22 | 137.22 | 137.22 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024929 | 0.024929 | 0.024929 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22181 | 0.22181 | 0.22181 | 0.0 | 0.16 Other | | 0.06267 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106816 ave 106816 max 106816 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213632 ave 213632 max 213632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213632 Ave neighs/atom = 106.816 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.487763024952, Press = 3.79104142510611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16003.187 -16003.187 -16075.182 -16075.182 278.62876 278.62876 36839.285 36839.285 -516.16958 -516.16958 26000 -16008.645 -16008.645 -16075.593 -16075.593 259.09568 259.09568 36826.154 36826.154 -41.730506 -41.730506 Loop time of 123.203 on 1 procs for 1000 steps with 2000 atoms Performance: 0.701 ns/day, 34.223 hours/ns, 8.117 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.97 | 122.97 | 122.97 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044785 | 0.044785 | 0.044785 | 0.0 | 0.04 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15622 | 0.15622 | 0.15622 | 0.0 | 0.13 Other | | 0.03149 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106459 ave 106459 max 106459 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212918 ave 212918 max 212918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212918 Ave neighs/atom = 106.459 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.378108721076, Press = -0.246961814599654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16008.645 -16008.645 -16075.593 -16075.593 259.09568 259.09568 36826.154 36826.154 -41.730506 -41.730506 27000 -16002.149 -16002.149 -16073.909 -16073.909 277.7194 277.7194 36818.494 36818.494 621.38091 621.38091 Loop time of 120.775 on 1 procs for 1000 steps with 2000 atoms Performance: 0.715 ns/day, 33.549 hours/ns, 8.280 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.47 | 120.47 | 120.47 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044833 | 0.044833 | 0.044833 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23065 | 0.23065 | 0.23065 | 0.0 | 0.19 Other | | 0.03164 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106559 ave 106559 max 106559 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213118 ave 213118 max 213118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213118 Ave neighs/atom = 106.559 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.328379517227, Press = 1.18628344203141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16002.149 -16002.149 -16073.909 -16073.909 277.7194 277.7194 36818.494 36818.494 621.38091 621.38091 28000 -16007.181 -16007.181 -16074.311 -16074.311 259.80308 259.80308 36846.988 36846.988 -1016.2983 -1016.2983 Loop time of 103.147 on 1 procs for 1000 steps with 2000 atoms Performance: 0.838 ns/day, 28.652 hours/ns, 9.695 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.89 | 102.89 | 102.89 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02478 | 0.02478 | 0.02478 | 0.0 | 0.02 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.17663 | 0.17663 | 0.17663 | 0.0 | 0.17 Other | | 0.05174 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106518 ave 106518 max 106518 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213036 ave 213036 max 213036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213036 Ave neighs/atom = 106.518 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.273050281123, Press = 2.34086553034369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16007.181 -16007.181 -16074.311 -16074.311 259.80308 259.80308 36846.988 36846.988 -1016.2983 -1016.2983 29000 -16003.757 -16003.757 -16075.21 -16075.21 276.53176 276.53176 36836.232 36836.232 -575.13172 -575.13172 Loop time of 90.6181 on 1 procs for 1000 steps with 2000 atoms Performance: 0.953 ns/day, 25.172 hours/ns, 11.035 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.317 | 90.317 | 90.317 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044516 | 0.044516 | 0.044516 | 0.0 | 0.05 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.22396 | 0.22396 | 0.22396 | 0.0 | 0.25 Other | | 0.03238 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106307 ave 106307 max 106307 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212614 ave 212614 max 212614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212614 Ave neighs/atom = 106.307 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.213496465086, Press = -1.88455954032059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16003.757 -16003.757 -16075.21 -16075.21 276.53176 276.53176 36836.232 36836.232 -575.13172 -575.13172 30000 -16008.424 -16008.424 -16076.444 -16076.444 263.24232 263.24232 36807.362 36807.362 863.86872 863.86872 Loop time of 91.9791 on 1 procs for 1000 steps with 2000 atoms Performance: 0.939 ns/day, 25.550 hours/ns, 10.872 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.731 | 91.731 | 91.731 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044508 | 0.044508 | 0.044508 | 0.0 | 0.05 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19201 | 0.19201 | 0.19201 | 0.0 | 0.21 Other | | 0.01168 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106423 ave 106423 max 106423 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212846 ave 212846 max 212846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212846 Ave neighs/atom = 106.423 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.108827933905, Press = 3.42864105391898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16008.424 -16008.424 -16076.444 -16076.444 263.24232 263.24232 36807.362 36807.362 863.86872 863.86872 31000 -16002.219 -16002.219 -16074.669 -16074.669 280.3899 280.3899 36878.641 36878.641 -2643.2148 -2643.2148 Loop time of 85.0355 on 1 procs for 1000 steps with 2000 atoms Performance: 1.016 ns/day, 23.621 hours/ns, 11.760 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.829 | 84.829 | 84.829 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064297 | 0.064297 | 0.064297 | 0.0 | 0.08 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13094 | 0.13094 | 0.13094 | 0.0 | 0.15 Other | | 0.01143 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106622 ave 106622 max 106622 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213244 ave 213244 max 213244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213244 Ave neighs/atom = 106.622 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.111094040175, Press = 1.0775798085949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16002.219 -16002.219 -16074.669 -16074.669 280.3899 280.3899 36878.641 36878.641 -2643.2148 -2643.2148 32000 -16004.548 -16004.548 -16075.808 -16075.808 275.78289 275.78289 36805.577 36805.577 1012.0688 1012.0688 Loop time of 128.057 on 1 procs for 1000 steps with 2000 atoms Performance: 0.675 ns/day, 35.571 hours/ns, 7.809 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.83 | 127.83 | 127.83 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064957 | 0.064957 | 0.064957 | 0.0 | 0.05 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15009 | 0.15009 | 0.15009 | 0.0 | 0.12 Other | | 0.01151 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106058 ave 106058 max 106058 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212116 ave 212116 max 212116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212116 Ave neighs/atom = 106.058 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.085183107498, Press = 2.15749648669917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16004.548 -16004.548 -16075.808 -16075.808 275.78289 275.78289 36805.577 36805.577 1012.0688 1012.0688 33000 -16005.916 -16005.916 -16076.999 -16076.999 275.09963 275.09963 36878.389 36878.389 -2892.1582 -2892.1582 Loop time of 126.444 on 1 procs for 1000 steps with 2000 atoms Performance: 0.683 ns/day, 35.123 hours/ns, 7.909 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.16 | 126.16 | 126.16 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045104 | 0.045104 | 0.045104 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21019 | 0.21019 | 0.21019 | 0.0 | 0.17 Other | | 0.03186 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106586 ave 106586 max 106586 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213172 ave 213172 max 213172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213172 Ave neighs/atom = 106.586 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.077121019247, Press = -0.299357597892014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16005.916 -16005.916 -16076.999 -16076.999 275.09963 275.09963 36878.389 36878.389 -2892.1582 -2892.1582 34000 -16004.994 -16004.994 -16073.631 -16073.631 265.63144 265.63144 36786.461 36786.461 2285.8774 2285.8774 Loop time of 118.855 on 1 procs for 1000 steps with 2000 atoms Performance: 0.727 ns/day, 33.015 hours/ns, 8.414 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.53 | 118.53 | 118.53 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064954 | 0.064954 | 0.064954 | 0.0 | 0.05 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22564 | 0.22564 | 0.22564 | 0.0 | 0.19 Other | | 0.03166 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106242 ave 106242 max 106242 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212484 ave 212484 max 212484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212484 Ave neighs/atom = 106.242 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.11003120447, Press = 1.40281240716068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16004.994 -16004.994 -16073.631 -16073.631 265.63144 265.63144 36786.461 36786.461 2285.8774 2285.8774 35000 -16003.911 -16003.911 -16071.753 -16071.753 262.55533 262.55533 36875.153 36875.153 -2241.7746 -2241.7746 Loop time of 101.139 on 1 procs for 1000 steps with 2000 atoms Performance: 0.854 ns/day, 28.094 hours/ns, 9.887 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.87 | 100.87 | 100.87 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084933 | 0.084933 | 0.084933 | 0.0 | 0.08 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.12952 | 0.12952 | 0.12952 | 0.0 | 0.13 Other | | 0.05157 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106623 ave 106623 max 106623 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213246 ave 213246 max 213246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213246 Ave neighs/atom = 106.623 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.127900098957, Press = 0.491054714006892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16003.911 -16003.911 -16071.753 -16071.753 262.55533 262.55533 36875.153 36875.153 -2241.7746 -2241.7746 36000 -16006.427 -16006.427 -16074.892 -16074.892 264.96585 264.96585 36803.283 36803.283 1241.8557 1241.8557 Loop time of 100.74 on 1 procs for 1000 steps with 2000 atoms Performance: 0.858 ns/day, 27.983 hours/ns, 9.927 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.58 | 100.58 | 100.58 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044736 | 0.044736 | 0.044736 | 0.0 | 0.04 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.10804 | 0.10804 | 0.10804 | 0.0 | 0.11 Other | | 0.01161 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106001 ave 106001 max 106001 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212002 ave 212002 max 212002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212002 Ave neighs/atom = 106.001 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.152455894775, Press = 1.26101274133799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16006.427 -16006.427 -16074.892 -16074.892 264.96585 264.96585 36803.283 36803.283 1241.8557 1241.8557 37000 -16005.292 -16005.292 -16077.337 -16077.337 278.82064 278.82064 36844.286 36844.286 -1178.0916 -1178.0916 Loop time of 97.7607 on 1 procs for 1000 steps with 2000 atoms Performance: 0.884 ns/day, 27.156 hours/ns, 10.229 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.557 | 97.557 | 97.557 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024768 | 0.024768 | 0.024768 | 0.0 | 0.03 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1677 | 0.1677 | 0.1677 | 0.0 | 0.17 Other | | 0.01152 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106629 ave 106629 max 106629 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213258 ave 213258 max 213258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213258 Ave neighs/atom = 106.629 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.177659967452, Press = -0.630752665244732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16005.292 -16005.292 -16077.337 -16077.337 278.82064 278.82064 36844.286 36844.286 -1178.0916 -1178.0916 38000 -16004.788 -16004.788 -16076.577 -16076.577 277.8311 277.8311 36818.681 36818.681 312.49411 312.49411 Loop time of 84.8115 on 1 procs for 1000 steps with 2000 atoms Performance: 1.019 ns/day, 23.559 hours/ns, 11.791 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.643 | 84.643 | 84.643 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044692 | 0.044692 | 0.044692 | 0.0 | 0.05 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.11224 | 0.11224 | 0.11224 | 0.0 | 0.13 Other | | 0.01134 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106582 ave 106582 max 106582 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213164 ave 213164 max 213164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213164 Ave neighs/atom = 106.582 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.215375063624, Press = 2.53459909224622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16004.788 -16004.788 -16076.577 -16076.577 277.8311 277.8311 36818.681 36818.681 312.49411 312.49411 39000 -16005.613 -16005.613 -16076.166 -16076.166 273.04914 273.04914 36848.858 36848.858 -1227.9275 -1227.9275 Loop time of 84.0295 on 1 procs for 1000 steps with 2000 atoms Performance: 1.028 ns/day, 23.342 hours/ns, 11.901 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.822 | 83.822 | 83.822 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044761 | 0.044761 | 0.044761 | 0.0 | 0.05 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15115 | 0.15115 | 0.15115 | 0.0 | 0.18 Other | | 0.0115 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106544 ave 106544 max 106544 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213088 ave 213088 max 213088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213088 Ave neighs/atom = 106.544 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.230553736477, Press = -0.783285185393486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16005.613 -16005.613 -16076.166 -16076.166 273.04914 273.04914 36848.858 36848.858 -1227.9275 -1227.9275 40000 -16004.475 -16004.475 -16075.105 -16075.105 273.34271 273.34271 36785.623 36785.623 2221.9457 2221.9457 Loop time of 84.203 on 1 procs for 1000 steps with 2000 atoms Performance: 1.026 ns/day, 23.390 hours/ns, 11.876 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.972 | 83.972 | 83.972 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044941 | 0.044941 | 0.044941 | 0.0 | 0.05 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13451 | 0.13451 | 0.13451 | 0.0 | 0.16 Other | | 0.05153 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106483 ave 106483 max 106483 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212966 ave 212966 max 212966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212966 Ave neighs/atom = 106.483 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.203831913851, Press = 1.73488546642365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16004.475 -16004.475 -16075.105 -16075.105 273.34271 273.34271 36785.623 36785.623 2221.9457 2221.9457 41000 -16006.633 -16006.633 -16076.169 -16076.169 269.11193 269.11193 36848.77 36848.77 -1266.6482 -1266.6482 Loop time of 84.0866 on 1 procs for 1000 steps with 2000 atoms Performance: 1.028 ns/day, 23.357 hours/ns, 11.892 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.839 | 83.839 | 83.839 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044452 | 0.044452 | 0.044452 | 0.0 | 0.05 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.17135 | 0.17135 | 0.17135 | 0.0 | 0.20 Other | | 0.03146 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106841 ave 106841 max 106841 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213682 ave 213682 max 213682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213682 Ave neighs/atom = 106.841 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 36826.6422476205 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0