# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.323440745472908*${_u_distance} variable latticeconst_converted equal 3.323440745472908*1 lattice bcc ${latticeconst_converted} lattice bcc 3.32344074547291 Lattice spacing in x,y,z = 3.3234407 3.3234407 3.3234407 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (33.234407 33.234407 33.234407) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 180.9479*${_u_mass} variable mass_converted equal 180.9479*1 kim_interactions Ta #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_ParkFellingerLenosky_2012_Ta__MO_105449194206_000 pair_coeff * * Ta #=== END kim_interactions ==================================== 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 36708.2617731808 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36708.2617731808/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36708.2617731808/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 36708.2617731808/(1*1*${_u_distance}) variable V0_metal equal 36708.2617731808/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 36708.2617731808*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 36708.2617731808 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 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 36708.262 36708.262 2053.6787 2053.6787 1000 -16002.469 -16002.469 -16073.265 -16073.265 273.98751 273.98751 36826.312 36826.312 389.59186 389.59186 Loop time of 93.0106 on 1 procs for 1000 steps with 2000 atoms Performance: 0.929 ns/day, 25.836 hours/ns, 10.751 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.691 | 92.691 | 92.691 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065544 | 0.065544 | 0.065544 | 0.0 | 0.07 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.24297 | 0.24297 | 0.24297 | 0.0 | 0.26 Other | | 0.0107 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16002.469 -16002.469 -16073.265 -16073.265 273.98751 273.98751 36826.312 36826.312 389.59186 389.59186 2000 -16003.526 -16003.526 -16074.941 -16074.941 276.38386 276.38386 36876.277 36876.277 -2501.1731 -2501.1731 Loop time of 80.3375 on 1 procs for 1000 steps with 2000 atoms Performance: 1.075 ns/day, 22.316 hours/ns, 12.447 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.153 | 80.153 | 80.153 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045701 | 0.045701 | 0.045701 | 0.0 | 0.06 Output | 4.21e-05 | 4.21e-05 | 4.21e-05 | 0.0 | 0.00 Modify | 0.10738 | 0.10738 | 0.10738 | 0.0 | 0.13 Other | | 0.03102 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213126.0 ave 213126 max 213126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213126 Ave neighs/atom = 106.56300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16003.526 -16003.526 -16074.941 -16074.941 276.38386 276.38386 36876.277 36876.277 -2501.1731 -2501.1731 3000 -16004.63 -16004.63 -16075.48 -16075.48 274.19408 274.19408 36794.969 36794.969 1624.3972 1624.3972 Loop time of 84.4685 on 1 procs for 1000 steps with 2000 atoms Performance: 1.023 ns/day, 23.463 hours/ns, 11.839 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.205 | 84.205 | 84.205 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02533 | 0.02533 | 0.02533 | 0.0 | 0.03 Output | 4.18e-05 | 4.18e-05 | 4.18e-05 | 0.0 | 0.00 Modify | 0.22716 | 0.22716 | 0.22716 | 0.0 | 0.27 Other | | 0.01091 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212620.0 ave 212620 max 212620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212620 Ave neighs/atom = 106.31000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16004.63 -16004.63 -16075.48 -16075.48 274.19408 274.19408 36794.969 36794.969 1624.3972 1624.3972 4000 -16006.928 -16006.928 -16078.433 -16078.433 276.7308 276.7308 36797.322 36797.322 1054.5674 1054.5674 Loop time of 81.5274 on 1 procs for 1000 steps with 2000 atoms Performance: 1.060 ns/day, 22.647 hours/ns, 12.266 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.305 | 81.305 | 81.305 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045132 | 0.045132 | 0.045132 | 0.0 | 0.06 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16619 | 0.16619 | 0.16619 | 0.0 | 0.20 Other | | 0.01077 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213270.0 ave 213270 max 213270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213270 Ave neighs/atom = 106.63500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16006.928 -16006.928 -16078.433 -16078.433 276.7308 276.7308 36797.322 36797.322 1054.5674 1054.5674 5000 -16003.006 -16003.006 -16079.467 -16079.467 295.91512 295.91512 36851.984 36851.984 -1551.6168 -1551.6168 Loop time of 80.8417 on 1 procs for 1000 steps with 2000 atoms Performance: 1.069 ns/day, 22.456 hours/ns, 12.370 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.702 | 80.702 | 80.702 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025196 | 0.025196 | 0.025196 | 0.0 | 0.03 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.10367 | 0.10367 | 0.10367 | 0.0 | 0.13 Other | | 0.01082 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213250.0 ave 213250 max 213250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213250 Ave neighs/atom = 106.62500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.720133138182, Press = 318.550104276239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16003.006 -16003.006 -16079.467 -16079.467 295.91512 295.91512 36851.984 36851.984 -1551.6168 -1551.6168 6000 -16004.848 -16004.848 -16080.325 -16080.325 292.10636 292.10636 36835.97 36835.97 -949.2691 -949.2691 Loop time of 83.8527 on 1 procs for 1000 steps with 2000 atoms Performance: 1.030 ns/day, 23.292 hours/ns, 11.926 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.685 | 83.685 | 83.685 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065133 | 0.065133 | 0.065133 | 0.0 | 0.08 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.091904 | 0.091904 | 0.091904 | 0.0 | 0.11 Other | | 0.01084 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213022.0 ave 213022 max 213022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213022 Ave neighs/atom = 106.51100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.761192524971, Press = -29.3229465511368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16004.848 -16004.848 -16080.325 -16080.325 292.10636 292.10636 36835.97 36835.97 -949.2691 -949.2691 7000 -16007.571 -16007.571 -16074.064 -16074.064 257.33566 257.33566 36832.313 36832.313 -209.73117 -209.73117 Loop time of 85.3946 on 1 procs for 1000 steps with 2000 atoms Performance: 1.012 ns/day, 23.721 hours/ns, 11.710 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.141 | 85.141 | 85.141 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087304 | 0.087304 | 0.087304 | 0.0 | 0.10 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.15493 | 0.15493 | 0.15493 | 0.0 | 0.18 Other | | 0.01127 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213272.0 ave 213272 max 213272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213272 Ave neighs/atom = 106.63600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.197471250832, Press = 31.2835765061138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16007.571 -16007.571 -16074.064 -16074.064 257.33566 257.33566 36832.313 36832.313 -209.73117 -209.73117 8000 -16003.656 -16003.656 -16078.501 -16078.501 289.65906 289.65906 36809.255 36809.255 602.04193 602.04193 Loop time of 81.321 on 1 procs for 1000 steps with 2000 atoms Performance: 1.062 ns/day, 22.589 hours/ns, 12.297 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.033 | 81.033 | 81.033 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065111 | 0.065111 | 0.065111 | 0.0 | 0.08 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.21202 | 0.21202 | 0.21202 | 0.0 | 0.26 Other | | 0.01084 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212506.0 ave 212506 max 212506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212506 Ave neighs/atom = 106.25300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.358125819337, Press = -1.73930243535358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16003.656 -16003.656 -16078.501 -16078.501 289.65906 289.65906 36809.255 36809.255 602.04193 602.04193 9000 -16006.798 -16006.798 -16076.317 -16076.317 269.04529 269.04529 36845.61 36845.61 -1199.1152 -1199.1152 Loop time of 79.3685 on 1 procs for 1000 steps with 2000 atoms Performance: 1.089 ns/day, 22.047 hours/ns, 12.599 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.191 | 79.191 | 79.191 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04542 | 0.04542 | 0.04542 | 0.0 | 0.06 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.12083 | 0.12083 | 0.12083 | 0.0 | 0.15 Other | | 0.01107 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213512.0 ave 213512 max 213512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213512 Ave neighs/atom = 106.75600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.616125616558, Press = 9.73909832299102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16006.798 -16006.798 -16076.317 -16076.317 269.04529 269.04529 36845.61 36845.61 -1199.1152 -1199.1152 10000 -16003.791 -16003.791 -16079.302 -16079.302 292.23332 292.23332 36809.99 36809.99 598.42559 598.42559 Loop time of 79.3512 on 1 procs for 1000 steps with 2000 atoms Performance: 1.089 ns/day, 22.042 hours/ns, 12.602 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.145 | 79.145 | 79.145 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045016 | 0.045016 | 0.045016 | 0.0 | 0.06 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.15064 | 0.15064 | 0.15064 | 0.0 | 0.19 Other | | 0.01071 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212920.0 ave 212920 max 212920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212920 Ave neighs/atom = 106.46000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.163044651168, Press = -5.97063723614309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16003.791 -16003.791 -16079.302 -16079.302 292.23332 292.23332 36809.99 36809.99 598.42559 598.42559 11000 -16004.47 -16004.47 -16071.793 -16071.793 260.54842 260.54842 36799.814 36799.814 1509.1724 1509.1724 Loop time of 90.8136 on 1 procs for 1000 steps with 2000 atoms Performance: 0.951 ns/day, 25.226 hours/ns, 11.012 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.63 | 90.63 | 90.63 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045399 | 0.045399 | 0.045399 | 0.0 | 0.05 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.12773 | 0.12773 | 0.12773 | 0.0 | 0.14 Other | | 0.01072 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213834.0 ave 213834 max 213834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213834 Ave neighs/atom = 106.91700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.28578435928, Press = 5.65119124487565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16004.47 -16004.47 -16071.793 -16071.793 260.54842 260.54842 36799.814 36799.814 1509.1724 1509.1724 12000 -16003.353 -16003.353 -16077.94 -16077.94 288.66093 288.66093 36809.604 36809.604 844.09868 844.09868 Loop time of 80.6221 on 1 procs for 1000 steps with 2000 atoms Performance: 1.072 ns/day, 22.395 hours/ns, 12.404 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.376 | 80.376 | 80.376 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045016 | 0.045016 | 0.045016 | 0.0 | 0.06 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.18998 | 0.18998 | 0.18998 | 0.0 | 0.24 Other | | 0.01066 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213400.0 ave 213400 max 213400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213400 Ave neighs/atom = 106.70000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.391662193702, Press = 8.08395544615532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16003.353 -16003.353 -16077.94 -16077.94 288.66093 288.66093 36809.604 36809.604 844.09868 844.09868 13000 -16004.957 -16004.957 -16075.964 -16075.964 274.80332 274.80332 36856.082 36856.082 -1729.6884 -1729.6884 Loop time of 79.1379 on 1 procs for 1000 steps with 2000 atoms Performance: 1.092 ns/day, 21.983 hours/ns, 12.636 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.885 | 78.885 | 78.885 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075316 | 0.075316 | 0.075316 | 0.0 | 0.10 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.1665 | 0.1665 | 0.1665 | 0.0 | 0.21 Other | | 0.01066 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213434.0 ave 213434 max 213434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213434 Ave neighs/atom = 106.71700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.399869010451, Press = 0.00283084550715853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16004.957 -16004.957 -16075.964 -16075.964 274.80332 274.80332 36856.082 36856.082 -1729.6884 -1729.6884 14000 -16002.431 -16002.431 -16072.276 -16072.276 270.30825 270.30825 36861.097 36861.097 -1355.4966 -1355.4966 Loop time of 77.3452 on 1 procs for 1000 steps with 2000 atoms Performance: 1.117 ns/day, 21.485 hours/ns, 12.929 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.106 | 77.106 | 77.106 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02468 | 0.02468 | 0.02468 | 0.0 | 0.03 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.18425 | 0.18425 | 0.18425 | 0.0 | 0.24 Other | | 0.03066 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212658.0 ave 212658 max 212658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212658 Ave neighs/atom = 106.32900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.360533254034, Press = 2.19364319687965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16002.431 -16002.431 -16072.276 -16072.276 270.30825 270.30825 36861.097 36861.097 -1355.4966 -1355.4966 15000 -16003.247 -16003.247 -16077.206 -16077.206 286.22889 286.22889 36775.213 36775.213 2565.1011 2565.1011 Loop time of 94.5681 on 1 procs for 1000 steps with 2000 atoms Performance: 0.914 ns/day, 26.269 hours/ns, 10.574 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.308 | 94.308 | 94.308 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095883 | 0.095883 | 0.095883 | 0.0 | 0.10 Output | 2.4e-05 | 2.4e-05 | 2.4e-05 | 0.0 | 0.00 Modify | 0.15349 | 0.15349 | 0.15349 | 0.0 | 0.16 Other | | 0.01058 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212464.0 ave 212464 max 212464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212464 Ave neighs/atom = 106.23200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.329160634585, Press = -0.761718884292349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16003.247 -16003.247 -16077.206 -16077.206 286.22889 286.22889 36775.213 36775.213 2565.1011 2565.1011 16000 -16003.571 -16003.571 -16075.599 -16075.599 278.75728 278.75728 36836.607 36836.607 -605.25112 -605.25112 Loop time of 102.086 on 1 procs for 1000 steps with 2000 atoms Performance: 0.846 ns/day, 28.357 hours/ns, 9.796 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.9 | 101.9 | 101.9 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024921 | 0.024921 | 0.024921 | 0.0 | 0.02 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.13061 | 0.13061 | 0.13061 | 0.0 | 0.13 Other | | 0.03072 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213728.0 ave 213728 max 213728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213728 Ave neighs/atom = 106.86400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.251496972778, Press = 3.4604573565709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16003.571 -16003.571 -16075.599 -16075.599 278.75728 278.75728 36836.607 36836.607 -605.25112 -605.25112 17000 -16005.239 -16005.239 -16073.32 -16073.32 263.4796 263.4796 36851.683 36851.683 -1228.4912 -1228.4912 Loop time of 101.3 on 1 procs for 1000 steps with 2000 atoms Performance: 0.853 ns/day, 28.139 hours/ns, 9.872 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.1 | 101.1 | 101.1 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04497 | 0.04497 | 0.04497 | 0.0 | 0.04 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.14021 | 0.14021 | 0.14021 | 0.0 | 0.14 Other | | 0.0106 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212898.0 ave 212898 max 212898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212898 Ave neighs/atom = 106.44900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.407491659766, Press = 0.403314916781892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16005.239 -16005.239 -16073.32 -16073.32 263.4796 263.4796 36851.683 36851.683 -1228.4912 -1228.4912 18000 -16004.317 -16004.317 -16080.297 -16080.297 294.05124 294.05124 36830.569 36830.569 -644.60209 -644.60209 Loop time of 104.381 on 1 procs for 1000 steps with 2000 atoms Performance: 0.828 ns/day, 28.995 hours/ns, 9.580 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.15 | 104.15 | 104.15 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043893 | 0.043893 | 0.043893 | 0.0 | 0.04 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.18082 | 0.18082 | 0.18082 | 0.0 | 0.17 Other | | 0.01059 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212672.0 ave 212672 max 212672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212672 Ave neighs/atom = 106.33600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.296210647322, Press = -0.584645486900077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16004.317 -16004.317 -16080.297 -16080.297 294.05124 294.05124 36830.569 36830.569 -644.60209 -644.60209 19000 -16005.573 -16005.573 -16077.956 -16077.956 280.12963 280.12963 36768.91 36768.91 2588.814 2588.814 Loop time of 101.5 on 1 procs for 1000 steps with 2000 atoms Performance: 0.851 ns/day, 28.194 hours/ns, 9.852 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.3 | 101.3 | 101.3 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025628 | 0.025628 | 0.025628 | 0.0 | 0.03 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.16073 | 0.16073 | 0.16073 | 0.0 | 0.16 Other | | 0.01068 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213230.0 ave 213230 max 213230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213230 Ave neighs/atom = 106.61500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.381997102593, Press = 2.67281434401832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16005.573 -16005.573 -16077.956 -16077.956 280.12963 280.12963 36768.91 36768.91 2588.814 2588.814 20000 -16003.798 -16003.798 -16078.031 -16078.031 287.28872 287.28872 36843.071 36843.071 -916.7574 -916.7574 Loop time of 105.978 on 1 procs for 1000 steps with 2000 atoms Performance: 0.815 ns/day, 29.438 hours/ns, 9.436 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.79 | 105.79 | 105.79 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025412 | 0.025412 | 0.025412 | 0.0 | 0.02 Output | 4.03e-05 | 4.03e-05 | 4.03e-05 | 0.0 | 0.00 Modify | 0.15033 | 0.15033 | 0.15033 | 0.0 | 0.14 Other | | 0.01071 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213714.0 ave 213714 max 213714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213714 Ave neighs/atom = 106.85700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.296584505908, Press = 3.10115900035186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16003.798 -16003.798 -16078.031 -16078.031 287.28872 287.28872 36843.071 36843.071 -916.7574 -916.7574 21000 -16005.024 -16005.024 -16076.394 -16076.394 276.20716 276.20716 36839.103 36839.103 -823.12026 -823.12026 Loop time of 104.233 on 1 procs for 1000 steps with 2000 atoms Performance: 0.829 ns/day, 28.954 hours/ns, 9.594 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.95 | 103.95 | 103.95 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045309 | 0.045309 | 0.045309 | 0.0 | 0.04 Output | 0.030102 | 0.030102 | 0.030102 | 0.0 | 0.03 Modify | 0.20058 | 0.20058 | 0.20058 | 0.0 | 0.19 Other | | 0.01087 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213084.0 ave 213084 max 213084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213084 Ave neighs/atom = 106.54200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.198702629223, Press = -3.21476416232393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16005.024 -16005.024 -16076.394 -16076.394 276.20716 276.20716 36839.103 36839.103 -823.12026 -823.12026 22000 -16004.879 -16004.879 -16074.922 -16074.922 271.07623 271.07623 36797.093 36797.093 1605.0606 1605.0606 Loop time of 100.938 on 1 procs for 1000 steps with 2000 atoms Performance: 0.856 ns/day, 28.038 hours/ns, 9.907 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.67 | 100.67 | 100.67 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046746 | 0.046746 | 0.046746 | 0.0 | 0.05 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.18935 | 0.18935 | 0.18935 | 0.0 | 0.19 Other | | 0.03064 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213052.0 ave 213052 max 213052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213052 Ave neighs/atom = 106.52600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.181512366855, Press = 2.81768319953861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16004.879 -16004.879 -16074.922 -16074.922 271.07623 271.07623 36797.093 36797.093 1605.0606 1605.0606 23000 -16004.572 -16004.572 -16072.341 -16072.341 262.27273 262.27273 36874.494 36874.494 -2350.5159 -2350.5159 Loop time of 99.2869 on 1 procs for 1000 steps with 2000 atoms Performance: 0.870 ns/day, 27.580 hours/ns, 10.072 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.049 | 99.049 | 99.049 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025114 | 0.025114 | 0.025114 | 0.0 | 0.03 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.20179 | 0.20179 | 0.20179 | 0.0 | 0.20 Other | | 0.01132 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213384.0 ave 213384 max 213384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213384 Ave neighs/atom = 106.69200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.212333095723, Press = 4.26793732651277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16004.572 -16004.572 -16072.341 -16072.341 262.27273 262.27273 36874.494 36874.494 -2350.5159 -2350.5159 24000 -16002.254 -16002.254 -16075.568 -16075.568 283.7323 283.7323 36804.044 36804.044 1150.6625 1150.6625 Loop time of 101.636 on 1 procs for 1000 steps with 2000 atoms Performance: 0.850 ns/day, 28.232 hours/ns, 9.839 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.39 | 101.39 | 101.39 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044836 | 0.044836 | 0.044836 | 0.0 | 0.04 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.17172 | 0.17172 | 0.17172 | 0.0 | 0.17 Other | | 0.03137 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212390.0 ave 212390 max 212390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212390 Ave neighs/atom = 106.19500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.108500422166, Press = -0.320371408811365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16002.254 -16002.254 -16075.568 -16075.568 283.7323 283.7323 36804.044 36804.044 1150.6625 1150.6625 25000 -16004.329 -16004.329 -16075.854 -16075.854 276.81137 276.81137 36838.451 36838.451 -551.51334 -551.51334 Loop time of 104.062 on 1 procs for 1000 steps with 2000 atoms Performance: 0.830 ns/day, 28.906 hours/ns, 9.610 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.79 | 103.79 | 103.79 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045071 | 0.045071 | 0.045071 | 0.0 | 0.04 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.21639 | 0.21639 | 0.21639 | 0.0 | 0.21 Other | | 0.01101 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213404.0 ave 213404 max 213404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213404 Ave neighs/atom = 106.70200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.11460101723, Press = 3.65940530895858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16004.329 -16004.329 -16075.854 -16075.854 276.81137 276.81137 36838.451 36838.451 -551.51334 -551.51334 26000 -16005.576 -16005.576 -16074.174 -16074.174 265.48228 265.48228 36831.758 36831.758 -119.02547 -119.02547 Loop time of 102.989 on 1 procs for 1000 steps with 2000 atoms Performance: 0.839 ns/day, 28.608 hours/ns, 9.710 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.76 | 102.76 | 102.76 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04592 | 0.04592 | 0.04592 | 0.0 | 0.04 Output | 2.55e-05 | 2.55e-05 | 2.55e-05 | 0.0 | 0.00 Modify | 0.12536 | 0.12536 | 0.12536 | 0.0 | 0.12 Other | | 0.05579 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213058.0 ave 213058 max 213058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213058 Ave neighs/atom = 106.52900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.106210460611, Press = -0.245503851610602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16005.576 -16005.576 -16074.174 -16074.174 265.48228 265.48228 36831.758 36831.758 -119.02547 -119.02547 27000 -16002.654 -16002.654 -16074.245 -16074.245 277.06459 277.06459 36816.311 36816.311 703.40973 703.40973 Loop time of 103.83 on 1 procs for 1000 steps with 2000 atoms Performance: 0.832 ns/day, 28.842 hours/ns, 9.631 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.56 | 103.56 | 103.56 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08498 | 0.08498 | 0.08498 | 0.0 | 0.08 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.17288 | 0.17288 | 0.17288 | 0.0 | 0.17 Other | | 0.01081 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212974.0 ave 212974 max 212974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212974 Ave neighs/atom = 106.48700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.182125875732, Press = 1.10374209317265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16002.654 -16002.654 -16074.245 -16074.245 277.06459 277.06459 36816.311 36816.311 703.40973 703.40973 28000 -16006.416 -16006.416 -16073.865 -16073.865 261.03466 261.03466 36848.995 36848.995 -1076.745 -1076.745 Loop time of 103.279 on 1 procs for 1000 steps with 2000 atoms Performance: 0.837 ns/day, 28.689 hours/ns, 9.682 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.97 | 102.97 | 102.97 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025153 | 0.025153 | 0.025153 | 0.0 | 0.02 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.25612 | 0.25612 | 0.25612 | 0.0 | 0.25 Other | | 0.03111 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213104.0 ave 213104 max 213104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213104 Ave neighs/atom = 106.55200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.265599679852, Press = 2.33483023014445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16006.416 -16006.416 -16073.865 -16073.865 261.03466 261.03466 36848.995 36848.995 -1076.745 -1076.745 29000 -16002.736 -16002.736 -16074.859 -16074.859 279.12594 279.12594 36838.181 36838.181 -617.66574 -617.66574 Loop time of 97.2395 on 1 procs for 1000 steps with 2000 atoms Performance: 0.889 ns/day, 27.011 hours/ns, 10.284 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.943 | 96.943 | 96.943 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045038 | 0.045038 | 0.045038 | 0.0 | 0.05 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.24068 | 0.24068 | 0.24068 | 0.0 | 0.25 Other | | 0.01077 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212588.0 ave 212588 max 212588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212588 Ave neighs/atom = 106.29400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.324452458587, Press = -1.78889637195893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16002.736 -16002.736 -16074.859 -16074.859 279.12594 279.12594 36838.181 36838.181 -617.66574 -617.66574 30000 -16005.745 -16005.745 -16075.215 -16075.215 268.85518 268.85518 36811.563 36811.563 810.21276 810.21276 Loop time of 94.9121 on 1 procs for 1000 steps with 2000 atoms Performance: 0.910 ns/day, 26.364 hours/ns, 10.536 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.706 | 94.706 | 94.706 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045032 | 0.045032 | 0.045032 | 0.0 | 0.05 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.13035 | 0.13035 | 0.13035 | 0.0 | 0.14 Other | | 0.0312 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212824.0 ave 212824 max 212824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212824 Ave neighs/atom = 106.41200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.392584236168, Press = 3.41593469950673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16005.745 -16005.745 -16075.215 -16075.215 268.85518 268.85518 36811.563 36811.563 810.21276 810.21276 31000 -16007.173 -16007.173 -16077.166 -16077.166 270.87883 270.87883 36869.254 36869.254 -2502.427 -2502.427 Loop time of 91.7107 on 1 procs for 1000 steps with 2000 atoms Performance: 0.942 ns/day, 25.475 hours/ns, 10.904 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.462 | 91.462 | 91.462 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045185 | 0.045185 | 0.045185 | 0.0 | 0.05 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.173 | 0.173 | 0.173 | 0.0 | 0.19 Other | | 0.03069 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213092.0 ave 213092 max 213092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213092 Ave neighs/atom = 106.54600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.41877453243, Press = 1.03786034612954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16007.173 -16007.173 -16077.166 -16077.166 270.87883 270.87883 36869.254 36869.254 -2502.427 -2502.427 32000 -16003.94 -16003.94 -16075.365 -16075.365 276.42302 276.42302 36806.607 36806.607 1029.4526 1029.4526 Loop time of 86.5175 on 1 procs for 1000 steps with 2000 atoms Performance: 0.999 ns/day, 24.033 hours/ns, 11.558 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.35 | 86.35 | 86.35 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025058 | 0.025058 | 0.025058 | 0.0 | 0.03 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.13156 | 0.13156 | 0.13156 | 0.0 | 0.15 Other | | 0.01066 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212466.0 ave 212466 max 212466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212466 Ave neighs/atom = 106.23300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.353874706872, Press = 2.22828238615004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16003.94 -16003.94 -16075.365 -16075.365 276.42302 276.42302 36806.607 36806.607 1029.4526 1029.4526 33000 -16008.245 -16008.245 -16078.335 -16078.335 271.25809 271.25809 36877.014 36877.014 -2976.9828 -2976.9828 Loop time of 92.3608 on 1 procs for 1000 steps with 2000 atoms Performance: 0.935 ns/day, 25.656 hours/ns, 10.827 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.195 | 92.195 | 92.195 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044968 | 0.044968 | 0.044968 | 0.0 | 0.05 Output | 5.52e-05 | 5.52e-05 | 5.52e-05 | 0.0 | 0.00 Modify | 0.11033 | 0.11033 | 0.11033 | 0.0 | 0.12 Other | | 0.01059 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213142.0 ave 213142 max 213142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213142 Ave neighs/atom = 106.57100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.285221725095, Press = -0.283886398910056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16008.245 -16008.245 -16078.335 -16078.335 271.25809 271.25809 36877.014 36877.014 -2976.9828 -2976.9828 34000 -16003.749 -16003.749 -16073.062 -16073.062 268.2456 268.2456 36789.875 36789.875 2187.4289 2187.4289 Loop time of 85.147 on 1 procs for 1000 steps with 2000 atoms Performance: 1.015 ns/day, 23.652 hours/ns, 11.744 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.931 | 84.931 | 84.931 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024994 | 0.024994 | 0.024994 | 0.0 | 0.03 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.17993 | 0.17993 | 0.17993 | 0.0 | 0.21 Other | | 0.01091 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212618.0 ave 212618 max 212618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212618 Ave neighs/atom = 106.30900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.265128107688, Press = 1.39109328748098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16003.749 -16003.749 -16073.062 -16073.062 268.2456 268.2456 36789.875 36789.875 2187.4289 2187.4289 35000 -16003.621 -16003.621 -16071.596 -16071.596 263.07015 263.07015 36875.886 36875.886 -2227.244 -2227.244 Loop time of 95.1712 on 1 procs for 1000 steps with 2000 atoms Performance: 0.908 ns/day, 26.436 hours/ns, 10.507 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.945 | 94.945 | 94.945 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044883 | 0.044883 | 0.044883 | 0.0 | 0.05 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.11032 | 0.11032 | 0.11032 | 0.0 | 0.12 Other | | 0.07064 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213172.0 ave 213172 max 213172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213172 Ave neighs/atom = 106.58600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.20097241933, Press = 0.481502525652572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16003.621 -16003.621 -16071.596 -16071.596 263.07015 263.07015 36875.886 36875.886 -2227.244 -2227.244 36000 -16005.565 -16005.565 -16074.348 -16074.348 266.19355 266.19355 36806.42 36806.42 1172.4185 1172.4185 Loop time of 91.6305 on 1 procs for 1000 steps with 2000 atoms Performance: 0.943 ns/day, 25.453 hours/ns, 10.913 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.424 | 91.424 | 91.424 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025037 | 0.025037 | 0.025037 | 0.0 | 0.03 Output | 3.98e-05 | 3.98e-05 | 3.98e-05 | 0.0 | 0.00 Modify | 0.17068 | 0.17068 | 0.17068 | 0.0 | 0.19 Other | | 0.01059 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212016.0 ave 212016 max 212016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212016 Ave neighs/atom = 106.00800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.219967282181, Press = 1.31201547690239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16005.565 -16005.565 -16074.348 -16074.348 266.19355 266.19355 36806.42 36806.42 1172.4185 1172.4185 37000 -16006.616 -16006.616 -16077.772 -16077.772 275.38125 275.38125 36840.592 36840.592 -1049.2388 -1049.2388 Loop time of 85.2358 on 1 procs for 1000 steps with 2000 atoms Performance: 1.014 ns/day, 23.677 hours/ns, 11.732 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.07 | 85.07 | 85.07 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0251 | 0.0251 | 0.0251 | 0.0 | 0.03 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.13026 | 0.13026 | 0.13026 | 0.0 | 0.15 Other | | 0.01062 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213166.0 ave 213166 max 213166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213166 Ave neighs/atom = 106.58300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.182050946241, Press = -0.602269904411209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16006.616 -16006.616 -16077.772 -16077.772 275.38125 275.38125 36840.592 36840.592 -1049.2388 -1049.2388 38000 -16003.378 -16003.378 -16075.709 -16075.709 279.93096 279.93096 36824.148 36824.148 167.17075 167.17075 Loop time of 85.6316 on 1 procs for 1000 steps with 2000 atoms Performance: 1.009 ns/day, 23.787 hours/ns, 11.678 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.444 | 85.444 | 85.444 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044841 | 0.044841 | 0.044841 | 0.0 | 0.05 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.13152 | 0.13152 | 0.13152 | 0.0 | 0.15 Other | | 0.01078 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213166.0 ave 213166 max 213166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213166 Ave neighs/atom = 106.58300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.250316069115, Press = 2.25125239889523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16003.378 -16003.378 -16075.709 -16075.709 279.93096 279.93096 36824.148 36824.148 167.17075 167.17075 39000 -16001.317 -16001.317 -16073.951 -16073.951 281.09983 281.09983 36854.378 36854.378 -1209.6495 -1209.6495 Loop time of 83.7056 on 1 procs for 1000 steps with 2000 atoms Performance: 1.032 ns/day, 23.252 hours/ns, 11.947 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.539 | 83.539 | 83.539 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025256 | 0.025256 | 0.025256 | 0.0 | 0.03 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.11046 | 0.11046 | 0.11046 | 0.0 | 0.13 Other | | 0.0306 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212990.0 ave 212990 max 212990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212990 Ave neighs/atom = 106.49500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.233874069509, Press = -0.732567140759577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16001.317 -16001.317 -16073.951 -16073.951 281.09983 281.09983 36854.378 36854.378 -1209.6495 -1209.6495 40000 -16005.211 -16005.211 -16075.747 -16075.747 272.98143 272.98143 36782.98 36782.98 2266.1371 2266.1371 Loop time of 78.9855 on 1 procs for 1000 steps with 2000 atoms Performance: 1.094 ns/day, 21.940 hours/ns, 12.661 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.765 | 78.765 | 78.765 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045035 | 0.045035 | 0.045035 | 0.0 | 0.06 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.14433 | 0.14433 | 0.14433 | 0.0 | 0.18 Other | | 0.03068 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212732.0 ave 212732 max 212732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212732 Ave neighs/atom = 106.36600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.221744656123, Press = 1.66007416911527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16005.211 -16005.211 -16075.747 -16075.747 272.98143 272.98143 36782.98 36782.98 2266.1371 2266.1371 41000 -16008.983 -16008.983 -16077.371 -16077.371 264.66728 264.66728 36844.302 36844.302 -1194.3088 -1194.3088 Loop time of 81.588 on 1 procs for 1000 steps with 2000 atoms Performance: 1.059 ns/day, 22.663 hours/ns, 12.257 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.322 | 81.322 | 81.322 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024959 | 0.024959 | 0.024959 | 0.0 | 0.03 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.21041 | 0.21041 | 0.21041 | 0.0 | 0.26 Other | | 0.0306 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213702.0 ave 213702 max 213702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213702 Ave neighs/atom = 106.85100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 36826.7657319423 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0