# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.302538052201271*${_u_distance} variable latticeconst_converted equal 3.302538052201271*1 lattice bcc ${latticeconst_converted} lattice bcc 3.30253805220127 Lattice spacing in x,y,z = 3.30254 3.30254 3.30254 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (33.0254 33.0254 33.0254) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000288963 secs variable mass_converted equal 180.9479*${_u_mass} variable mass_converted equal 180.9479*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Ta__MO_568033730744_000 pair_coeff * * 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 36019.9819546838 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36019.9819546838/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36019.9819546838/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 36019.9819546838/(1*1*${_u_distance}) variable V0_metal equal 36019.9819546838/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 36019.9819546838*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 36019.9819546838 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.39534 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16109.424 -16109.424 -16180.003 -16180.003 273.15 273.15 36019.982 36019.982 2092.9595 2092.9595 1000 -16038.054 -16038.054 -16107.236 -16107.236 267.74046 267.74046 36162.695 36162.695 -1699.6486 -1699.6486 Loop time of 10.1019 on 1 procs for 1000 steps with 2000 atoms Performance: 8.553 ns/day, 2.806 hours/ns, 98.991 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8125 | 9.8125 | 9.8125 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092336 | 0.092336 | 0.092336 | 0.0 | 0.91 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.18503 | 0.18503 | 0.18503 | 0.0 | 1.83 Other | | 0.01193 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16038.054 -16038.054 -16107.236 -16107.236 267.74046 267.74046 36162.695 36162.695 -1699.6486 -1699.6486 2000 -16035.763 -16035.763 -16109.563 -16109.563 285.61514 285.61514 36200.628 36200.628 -3323.0777 -3323.0777 Loop time of 11.3084 on 1 procs for 1000 steps with 2000 atoms Performance: 7.640 ns/day, 3.141 hours/ns, 88.430 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.94 | 10.94 | 10.94 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072089 | 0.072089 | 0.072089 | 0.0 | 0.64 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.22475 | 0.22475 | 0.22475 | 0.0 | 1.99 Other | | 0.07185 | | | 0.64 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272938 ave 272938 max 272938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272938 Ave neighs/atom = 136.469 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16035.763 -16035.763 -16109.563 -16109.563 285.61514 285.61514 36200.628 36200.628 -3323.0777 -3323.0777 3000 -16038.857 -16038.857 -16116.86 -16116.86 301.87782 301.87782 36124.593 36124.593 304.20639 304.20639 Loop time of 11.9568 on 1 procs for 1000 steps with 2000 atoms Performance: 7.226 ns/day, 3.321 hours/ns, 83.634 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.64 | 11.64 | 11.64 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11017 | 0.11017 | 0.11017 | 0.0 | 0.92 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.19491 | 0.19491 | 0.19491 | 0.0 | 1.63 Other | | 0.01206 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272666 ave 272666 max 272666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272666 Ave neighs/atom = 136.333 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16038.857 -16038.857 -16116.86 -16116.86 301.87782 301.87782 36124.593 36124.593 304.20639 304.20639 4000 -16036.242 -16036.242 -16108.048 -16108.048 277.89621 277.89621 36122.421 36122.421 982.96363 982.96363 Loop time of 12.0466 on 1 procs for 1000 steps with 2000 atoms Performance: 7.172 ns/day, 3.346 hours/ns, 83.011 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.837 | 11.837 | 11.837 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052191 | 0.052191 | 0.052191 | 0.0 | 0.43 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1257 | 0.1257 | 0.1257 | 0.0 | 1.04 Other | | 0.03185 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272664 ave 272664 max 272664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272664 Ave neighs/atom = 136.332 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16036.242 -16036.242 -16108.048 -16108.048 277.89621 277.89621 36122.421 36122.421 982.96363 982.96363 5000 -16039.854 -16039.854 -16107.517 -16107.517 261.86456 261.86456 36154.339 36154.339 -1245.3716 -1245.3716 Loop time of 11.7063 on 1 procs for 1000 steps with 2000 atoms Performance: 7.381 ns/day, 3.252 hours/ns, 85.424 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.427 | 11.427 | 11.427 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051726 | 0.051726 | 0.051726 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21567 | 0.21567 | 0.21567 | 0.0 | 1.84 Other | | 0.01184 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272844 ave 272844 max 272844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272844 Ave neighs/atom = 136.422 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 270.608741639321, Press = 92.4324994234966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16039.854 -16039.854 -16107.517 -16107.517 261.86456 261.86456 36154.339 36154.339 -1245.3716 -1245.3716 6000 -16035.488 -16035.488 -16108.603 -16108.603 282.9612 282.9612 36154.551 36154.551 -1001.4615 -1001.4615 Loop time of 12.0183 on 1 procs for 1000 steps with 2000 atoms Performance: 7.189 ns/day, 3.338 hours/ns, 83.207 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.757 | 11.757 | 11.757 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092245 | 0.092245 | 0.092245 | 0.0 | 0.77 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.15758 | 0.15758 | 0.15758 | 0.0 | 1.31 Other | | 0.01179 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272880 ave 272880 max 272880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272880 Ave neighs/atom = 136.44 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.655171694811, Press = -7.46961987745224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16035.488 -16035.488 -16108.603 -16108.603 282.9612 282.9612 36154.551 36154.551 -1001.4615 -1001.4615 7000 -16034.083 -16034.083 -16108.676 -16108.676 288.68132 288.68132 36118.837 36118.837 1254.7815 1254.7815 Loop time of 11.7081 on 1 procs for 1000 steps with 2000 atoms Performance: 7.380 ns/day, 3.252 hours/ns, 85.411 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.417 | 11.417 | 11.417 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071823 | 0.071823 | 0.071823 | 0.0 | 0.61 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18785 | 0.18785 | 0.18785 | 0.0 | 1.60 Other | | 0.03175 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272776 ave 272776 max 272776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272776 Ave neighs/atom = 136.388 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.09724665909, Press = 11.0890352032491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16034.083 -16034.083 -16108.676 -16108.676 288.68132 288.68132 36118.837 36118.837 1254.7815 1254.7815 8000 -16038.87 -16038.87 -16107.586 -16107.586 265.93684 265.93684 36136.473 36136.473 -119.50849 -119.50849 Loop time of 10.8847 on 1 procs for 1000 steps with 2000 atoms Performance: 7.938 ns/day, 3.024 hours/ns, 91.872 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.583 | 10.583 | 10.583 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1117 | 0.1117 | 0.1117 | 0.0 | 1.03 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.17843 | 0.17843 | 0.17843 | 0.0 | 1.64 Other | | 0.01177 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272894 ave 272894 max 272894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272894 Ave neighs/atom = 136.447 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.098804346638, Press = 9.66665635462737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16038.87 -16038.87 -16107.586 -16107.586 265.93684 265.93684 36136.473 36136.473 -119.50849 -119.50849 9000 -16037.972 -16037.972 -16109.288 -16109.288 275.99903 275.99903 36125.201 36125.201 832.35313 832.35313 Loop time of 10.9232 on 1 procs for 1000 steps with 2000 atoms Performance: 7.910 ns/day, 3.034 hours/ns, 91.548 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.682 | 10.682 | 10.682 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071523 | 0.071523 | 0.071523 | 0.0 | 0.65 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15775 | 0.15775 | 0.15775 | 0.0 | 1.44 Other | | 0.01176 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272932 ave 272932 max 272932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272932 Ave neighs/atom = 136.466 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.257389683606, Press = 5.23837644960906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16037.972 -16037.972 -16109.288 -16109.288 275.99903 275.99903 36125.201 36125.201 832.35313 832.35313 10000 -16039.806 -16039.806 -16108.851 -16108.851 267.21369 267.21369 36121.996 36121.996 724.52443 724.52443 Loop time of 10.2023 on 1 procs for 1000 steps with 2000 atoms Performance: 8.469 ns/day, 2.834 hours/ns, 98.017 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.01 | 10.01 | 10.01 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031933 | 0.031933 | 0.031933 | 0.0 | 0.31 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.14851 | 0.14851 | 0.14851 | 0.0 | 1.46 Other | | 0.01162 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272860 ave 272860 max 272860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272860 Ave neighs/atom = 136.43 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.029257417575, Press = 17.1286012383418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16039.806 -16039.806 -16108.851 -16108.851 267.21369 267.21369 36121.996 36121.996 724.52443 724.52443 11000 -16037.817 -16037.817 -16105.67 -16105.67 262.59857 262.59857 36174.911 36174.911 -2321.1126 -2321.1126 Loop time of 9.55557 on 1 procs for 1000 steps with 2000 atoms Performance: 9.042 ns/day, 2.654 hours/ns, 104.651 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3144 | 9.3144 | 9.3144 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051398 | 0.051398 | 0.051398 | 0.0 | 0.54 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15801 | 0.15801 | 0.15801 | 0.0 | 1.65 Other | | 0.0317 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272964 ave 272964 max 272964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272964 Ave neighs/atom = 136.482 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.121065350348, Press = 7.19480703622101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16037.817 -16037.817 -16105.67 -16105.67 262.59857 262.59857 36174.911 36174.911 -2321.1126 -2321.1126 12000 -16038.306 -16038.306 -16109.114 -16109.114 274.0365 274.0365 36083.904 36083.904 2679.2462 2679.2462 Loop time of 10.831 on 1 procs for 1000 steps with 2000 atoms Performance: 7.977 ns/day, 3.009 hours/ns, 92.328 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.641 | 10.641 | 10.641 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031277 | 0.031277 | 0.031277 | 0.0 | 0.29 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14742 | 0.14742 | 0.14742 | 0.0 | 1.36 Other | | 0.01145 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272910 ave 272910 max 272910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272910 Ave neighs/atom = 136.455 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.077561644776, Press = 1.34391596891152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16038.306 -16038.306 -16109.114 -16109.114 274.0365 274.0365 36083.904 36083.904 2679.2462 2679.2462 13000 -16037.347 -16037.347 -16108.265 -16108.265 274.46033 274.46033 36122.907 36122.907 610.13693 610.13693 Loop time of 10.7415 on 1 procs for 1000 steps with 2000 atoms Performance: 8.044 ns/day, 2.984 hours/ns, 93.097 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.441 | 10.441 | 10.441 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091739 | 0.091739 | 0.091739 | 0.0 | 0.85 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17742 | 0.17742 | 0.17742 | 0.0 | 1.65 Other | | 0.0316 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272962 ave 272962 max 272962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272962 Ave neighs/atom = 136.481 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.977053447251, Press = 8.87266612937707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16037.347 -16037.347 -16108.265 -16108.265 274.46033 274.46033 36122.907 36122.907 610.13693 610.13693 14000 -16040.419 -16040.419 -16110.424 -16110.424 270.92731 270.92731 36113.318 36113.318 665.66191 665.66191 Loop time of 10.0458 on 1 procs for 1000 steps with 2000 atoms Performance: 8.601 ns/day, 2.790 hours/ns, 99.545 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.767 | 9.767 | 9.767 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044292 | 0.044292 | 0.044292 | 0.0 | 0.44 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20241 | 0.20241 | 0.20241 | 0.0 | 2.01 Other | | 0.032 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272878 ave 272878 max 272878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272878 Ave neighs/atom = 136.439 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.874390429759, Press = 3.75754353827411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16040.419 -16040.419 -16110.424 -16110.424 270.92731 270.92731 36113.318 36113.318 665.66191 665.66191 15000 -16037.675 -16037.675 -16108.633 -16108.633 274.615 274.615 36128.024 36128.024 507.16594 507.16594 Loop time of 9.16925 on 1 procs for 1000 steps with 2000 atoms Performance: 9.423 ns/day, 2.547 hours/ns, 109.060 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8575 | 8.8575 | 8.8575 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07191 | 0.07191 | 0.07191 | 0.0 | 0.78 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18829 | 0.18829 | 0.18829 | 0.0 | 2.05 Other | | 0.05158 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272850 ave 272850 max 272850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272850 Ave neighs/atom = 136.425 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.682774557235, Press = 6.50690709903201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16037.675 -16037.675 -16108.633 -16108.633 274.615 274.615 36128.024 36128.024 507.16594 507.16594 16000 -16038.978 -16038.978 -16110.794 -16110.794 277.93468 277.93468 36156.289 36156.289 -1314.0575 -1314.0575 Loop time of 10.9337 on 1 procs for 1000 steps with 2000 atoms Performance: 7.902 ns/day, 3.037 hours/ns, 91.460 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.639 | 10.639 | 10.639 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031848 | 0.031848 | 0.031848 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23071 | 0.23071 | 0.23071 | 0.0 | 2.11 Other | | 0.03173 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272940 ave 272940 max 272940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272940 Ave neighs/atom = 136.47 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.695796288566, Press = 1.56205624025895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16038.978 -16038.978 -16110.794 -16110.794 277.93468 277.93468 36156.289 36156.289 -1314.0575 -1314.0575 17000 -16037.162 -16037.162 -16110.096 -16110.096 282.26248 282.26248 36103.187 36103.187 1958.4251 1958.4251 Loop time of 10.9269 on 1 procs for 1000 steps with 2000 atoms Performance: 7.907 ns/day, 3.035 hours/ns, 91.517 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.653 | 10.653 | 10.653 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11166 | 0.11166 | 0.11166 | 0.0 | 1.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15004 | 0.15004 | 0.15004 | 0.0 | 1.37 Other | | 0.01171 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272792 ave 272792 max 272792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272792 Ave neighs/atom = 136.396 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.834278782844, Press = -0.384313241666171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16037.162 -16037.162 -16110.096 -16110.096 282.26248 282.26248 36103.187 36103.187 1958.4251 1958.4251 18000 -16037.464 -16037.464 -16107.158 -16107.158 269.72201 269.72201 36111.798 36111.798 1198.8969 1198.8969 Loop time of 8.71881 on 1 procs for 1000 steps with 2000 atoms Performance: 9.910 ns/day, 2.422 hours/ns, 114.695 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.418 | 8.418 | 8.418 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071432 | 0.071432 | 0.071432 | 0.0 | 0.82 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.1681 | 0.1681 | 0.1681 | 0.0 | 1.93 Other | | 0.06119 | | | 0.70 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272904 ave 272904 max 272904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272904 Ave neighs/atom = 136.452 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.932856450155, Press = 3.12632253101259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16037.464 -16037.464 -16107.158 -16107.158 269.72201 269.72201 36111.798 36111.798 1198.8969 1198.8969 19000 -16041.511 -16041.511 -16110.662 -16110.662 267.61909 267.61909 36148.067 36148.067 -559.17685 -559.17685 Loop time of 9.68487 on 1 procs for 1000 steps with 2000 atoms Performance: 8.921 ns/day, 2.690 hours/ns, 103.254 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5336 | 9.5336 | 9.5336 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031237 | 0.031237 | 0.031237 | 0.0 | 0.32 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10827 | 0.10827 | 0.10827 | 0.0 | 1.12 Other | | 0.01175 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273092 ave 273092 max 273092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273092 Ave neighs/atom = 136.546 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.69549019281, Press = 2.26412253165596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16041.511 -16041.511 -16110.662 -16110.662 267.61909 267.61909 36148.067 36148.067 -559.17685 -559.17685 20000 -16036.785 -16036.785 -16110 -16110 283.34848 283.34848 36116.592 36116.592 1020.975 1020.975 Loop time of 10.921 on 1 procs for 1000 steps with 2000 atoms Performance: 7.911 ns/day, 3.034 hours/ns, 91.566 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.679 | 10.679 | 10.679 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031507 | 0.031507 | 0.031507 | 0.0 | 0.29 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16827 | 0.16827 | 0.16827 | 0.0 | 1.54 Other | | 0.04172 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272778 ave 272778 max 272778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272778 Ave neighs/atom = 136.389 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.578839361613, Press = 0.787544989943873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16036.785 -16036.785 -16110 -16110 283.34848 283.34848 36116.592 36116.592 1020.975 1020.975 21000 -16039.537 -16039.537 -16108.61 -16108.61 267.3181 267.3181 36141.569 36141.569 -328.47293 -328.47293 Loop time of 10.8146 on 1 procs for 1000 steps with 2000 atoms Performance: 7.989 ns/day, 3.004 hours/ns, 92.467 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.644 | 10.644 | 10.644 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031169 | 0.031169 | 0.031169 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12797 | 0.12797 | 0.12797 | 0.0 | 1.18 Other | | 0.0116 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272854 ave 272854 max 272854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272854 Ave neighs/atom = 136.427 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.406871789003, Press = 4.05350334828095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16039.537 -16039.537 -16108.61 -16108.61 267.3181 267.3181 36141.569 36141.569 -328.47293 -328.47293 22000 -16037.911 -16037.911 -16108.037 -16108.037 271.39282 271.39282 36142.981 36142.981 -376.64709 -376.64709 Loop time of 10.7298 on 1 procs for 1000 steps with 2000 atoms Performance: 8.052 ns/day, 2.980 hours/ns, 93.199 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.478 | 10.478 | 10.478 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07189 | 0.07189 | 0.07189 | 0.0 | 0.67 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16834 | 0.16834 | 0.16834 | 0.0 | 1.57 Other | | 0.01172 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272866 ave 272866 max 272866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272866 Ave neighs/atom = 136.433 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.458914786499, Press = 1.13150012638999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16037.911 -16037.911 -16108.037 -16108.037 271.39282 271.39282 36142.981 36142.981 -376.64709 -376.64709 23000 -16037.573 -16037.573 -16109.686 -16109.686 279.08596 279.08596 36113.781 36113.781 1222.1005 1222.1005 Loop time of 10.9352 on 1 procs for 1000 steps with 2000 atoms Performance: 7.901 ns/day, 3.038 hours/ns, 91.448 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.664 | 10.664 | 10.664 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070533 | 0.070533 | 0.070533 | 0.0 | 0.65 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18912 | 0.18912 | 0.18912 | 0.0 | 1.73 Other | | 0.01181 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272830 ave 272830 max 272830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272830 Ave neighs/atom = 136.415 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.408832734658, Press = 2.67555586550578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16037.573 -16037.573 -16109.686 -16109.686 279.08596 279.08596 36113.781 36113.781 1222.1005 1222.1005 24000 -16040.507 -16040.507 -16108.59 -16108.59 263.49089 263.49089 36127.419 36127.419 256.48478 256.48478 Loop time of 11.0095 on 1 procs for 1000 steps with 2000 atoms Performance: 7.848 ns/day, 3.058 hours/ns, 90.831 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.677 | 10.677 | 10.677 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07226 | 0.07226 | 0.07226 | 0.0 | 0.66 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20837 | 0.20837 | 0.20837 | 0.0 | 1.89 Other | | 0.05174 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272918 ave 272918 max 272918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272918 Ave neighs/atom = 136.459 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.350469800747, Press = 2.23927267899677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16040.507 -16040.507 -16108.59 -16108.59 263.49089 263.49089 36127.419 36127.419 256.48478 256.48478 25000 -16039.646 -16039.646 -16108.179 -16108.179 265.23134 265.23134 36156.299 36156.299 -868.62061 -868.62061 Loop time of 10.9517 on 1 procs for 1000 steps with 2000 atoms Performance: 7.889 ns/day, 3.042 hours/ns, 91.310 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.599 | 10.599 | 10.599 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13224 | 0.13224 | 0.13224 | 0.0 | 1.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18843 | 0.18843 | 0.18843 | 0.0 | 1.72 Other | | 0.0318 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272928 ave 272928 max 272928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272928 Ave neighs/atom = 136.464 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.20326316984, Press = 1.65427667462808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16039.646 -16039.646 -16108.179 -16108.179 265.23134 265.23134 36156.299 36156.299 -868.62061 -868.62061 26000 -16037.944 -16037.944 -16108.851 -16108.851 274.41594 274.41594 36163.912 36163.912 -1411.6745 -1411.6745 Loop time of 10.005 on 1 procs for 1000 steps with 2000 atoms Performance: 8.636 ns/day, 2.779 hours/ns, 99.950 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7539 | 9.7539 | 9.7539 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051637 | 0.051637 | 0.051637 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18779 | 0.18779 | 0.18779 | 0.0 | 1.88 Other | | 0.01166 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272756 ave 272756 max 272756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272756 Ave neighs/atom = 136.378 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.148152076072, Press = 1.29590992964694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16037.944 -16037.944 -16108.851 -16108.851 274.41594 274.41594 36163.912 36163.912 -1411.6745 -1411.6745 27000 -16036.542 -16036.542 -16109.455 -16109.455 282.18269 282.18269 36116.867 36116.867 1263.7847 1263.7847 Loop time of 10.8295 on 1 procs for 1000 steps with 2000 atoms Performance: 7.978 ns/day, 3.008 hours/ns, 92.341 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.598 | 10.598 | 10.598 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051324 | 0.051324 | 0.051324 | 0.0 | 0.47 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14795 | 0.14795 | 0.14795 | 0.0 | 1.37 Other | | 0.03176 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272806 ave 272806 max 272806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272806 Ave neighs/atom = 136.403 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.167191302578, Press = 1.94187601916384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16036.542 -16036.542 -16109.455 -16109.455 282.18269 282.18269 36116.867 36116.867 1263.7847 1263.7847 28000 -16036.492 -16036.492 -16108.164 -16108.164 277.37955 277.37955 36134.814 36134.814 101.72967 101.72967 Loop time of 10.9849 on 1 procs for 1000 steps with 2000 atoms Performance: 7.865 ns/day, 3.051 hours/ns, 91.034 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.713 | 10.713 | 10.713 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071631 | 0.071631 | 0.071631 | 0.0 | 0.65 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14831 | 0.14831 | 0.14831 | 0.0 | 1.35 Other | | 0.05191 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272884 ave 272884 max 272884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272884 Ave neighs/atom = 136.442 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.170305516813, Press = 2.99096806742493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16036.492 -16036.492 -16108.164 -16108.164 277.37955 277.37955 36134.814 36134.814 101.72967 101.72967 29000 -16035.633 -16035.633 -16110.233 -16110.233 288.7101 288.7101 36198.21 36198.21 -3231.893 -3231.893 Loop time of 10.1329 on 1 procs for 1000 steps with 2000 atoms Performance: 8.527 ns/day, 2.815 hours/ns, 98.689 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.982 | 9.982 | 9.982 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051285 | 0.051285 | 0.051285 | 0.0 | 0.51 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.087949 | 0.087949 | 0.087949 | 0.0 | 0.87 Other | | 0.01165 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272792 ave 272792 max 272792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272792 Ave neighs/atom = 136.396 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.143761746772, Press = -0.210892502322816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16035.633 -16035.633 -16110.233 -16110.233 288.7101 288.7101 36198.21 36198.21 -3231.893 -3231.893 30000 -16040.225 -16040.225 -16110.038 -16110.038 270.18275 270.18275 36103.783 36103.783 1590.2863 1590.2863 Loop time of 9.90648 on 1 procs for 1000 steps with 2000 atoms Performance: 8.722 ns/day, 2.752 hours/ns, 100.944 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7342 | 9.7342 | 9.7342 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032216 | 0.032216 | 0.032216 | 0.0 | 0.33 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.10833 | 0.10833 | 0.10833 | 0.0 | 1.09 Other | | 0.03167 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272650 ave 272650 max 272650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272650 Ave neighs/atom = 136.325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.139160763212, Press = 0.202259883320207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16040.225 -16040.225 -16110.038 -16110.038 270.18275 270.18275 36103.783 36103.783 1590.2863 1590.2863 31000 -16034.268 -16034.268 -16107.075 -16107.075 281.76954 281.76954 36119.791 36119.791 1123.9044 1123.9044 Loop time of 9.1494 on 1 procs for 1000 steps with 2000 atoms Performance: 9.443 ns/day, 2.542 hours/ns, 109.297 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8895 | 8.8895 | 8.8895 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086875 | 0.086875 | 0.086875 | 0.0 | 0.95 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14894 | 0.14894 | 0.14894 | 0.0 | 1.63 Other | | 0.02408 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272842 ave 272842 max 272842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272842 Ave neighs/atom = 136.421 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.229891621468, Press = 2.58005616551722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16034.268 -16034.268 -16107.075 -16107.075 281.76954 281.76954 36119.791 36119.791 1123.9044 1123.9044 32000 -16038.804 -16038.804 -16109.296 -16109.296 272.81247 272.81247 36136.89 36136.89 -228.32172 -228.32172 Loop time of 8.42051 on 1 procs for 1000 steps with 2000 atoms Performance: 10.261 ns/day, 2.339 hours/ns, 118.758 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2688 | 8.2688 | 8.2688 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051516 | 0.051516 | 0.051516 | 0.0 | 0.61 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.088487 | 0.088487 | 0.088487 | 0.0 | 1.05 Other | | 0.0117 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272892 ave 272892 max 272892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272892 Ave neighs/atom = 136.446 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.26001029892, Press = 1.26337839723601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16038.804 -16038.804 -16109.296 -16109.296 272.81247 272.81247 36136.89 36136.89 -228.32172 -228.32172 33000 -16036.193 -16036.193 -16106.848 -16106.848 273.44236 273.44236 36131.914 36131.914 184.60518 184.60518 Loop time of 8.61858 on 1 procs for 1000 steps with 2000 atoms Performance: 10.025 ns/day, 2.394 hours/ns, 116.028 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4078 | 8.4078 | 8.4078 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051475 | 0.051475 | 0.051475 | 0.0 | 0.60 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14779 | 0.14779 | 0.14779 | 0.0 | 1.71 Other | | 0.01145 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272758 ave 272758 max 272758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272758 Ave neighs/atom = 136.379 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.294090185244, Press = -0.365246692260656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16036.193 -16036.193 -16106.848 -16106.848 273.44236 273.44236 36131.914 36131.914 184.60518 184.60518 34000 -16038.88 -16038.88 -16109.791 -16109.791 274.43428 274.43428 36098.669 36098.669 2013.3984 2013.3984 Loop time of 9.59219 on 1 procs for 1000 steps with 2000 atoms Performance: 9.007 ns/day, 2.664 hours/ns, 104.252 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4011 | 9.4011 | 9.4011 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051121 | 0.051121 | 0.051121 | 0.0 | 0.53 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12843 | 0.12843 | 0.12843 | 0.0 | 1.34 Other | | 0.01147 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272966 ave 272966 max 272966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272966 Ave neighs/atom = 136.483 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.26945603259, Press = 3.42493791467806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16038.88 -16038.88 -16109.791 -16109.791 274.43428 274.43428 36098.669 36098.669 2013.3984 2013.3984 35000 -16036.701 -16036.701 -16108.849 -16108.849 279.21983 279.21983 36185.276 36185.276 -2543.8238 -2543.8238 Loop time of 9.56539 on 1 procs for 1000 steps with 2000 atoms Performance: 9.033 ns/day, 2.657 hours/ns, 104.544 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3338 | 9.3338 | 9.3338 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05131 | 0.05131 | 0.05131 | 0.0 | 0.54 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14864 | 0.14864 | 0.14864 | 0.0 | 1.55 Other | | 0.03161 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272888 ave 272888 max 272888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272888 Ave neighs/atom = 136.444 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.313527059741, Press = 0.570916486222678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16036.701 -16036.701 -16108.849 -16108.849 279.21983 279.21983 36185.276 36185.276 -2543.8238 -2543.8238 36000 -16038.121 -16038.121 -16109.176 -16109.176 274.98879 274.98879 36134.885 36134.885 275.61353 275.61353 Loop time of 9.40011 on 1 procs for 1000 steps with 2000 atoms Performance: 9.191 ns/day, 2.611 hours/ns, 106.382 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1492 | 9.1492 | 9.1492 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051286 | 0.051286 | 0.051286 | 0.0 | 0.55 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18809 | 0.18809 | 0.18809 | 0.0 | 2.00 Other | | 0.01154 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272728 ave 272728 max 272728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272728 Ave neighs/atom = 136.364 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.337192922107, Press = 0.587765334200815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16038.121 -16038.121 -16109.176 -16109.176 274.98879 274.98879 36134.885 36134.885 275.61353 275.61353 37000 -16035.649 -16035.649 -16107.8 -16107.8 279.22886 279.22886 36133.202 36133.202 428.91767 428.91767 Loop time of 9.01126 on 1 procs for 1000 steps with 2000 atoms Performance: 9.588 ns/day, 2.503 hours/ns, 110.972 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7599 | 8.7599 | 8.7599 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031358 | 0.031358 | 0.031358 | 0.0 | 0.35 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.2083 | 0.2083 | 0.2083 | 0.0 | 2.31 Other | | 0.0117 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272730 ave 272730 max 272730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272730 Ave neighs/atom = 136.365 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.298540522731, Press = 1.04363365226935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16035.649 -16035.649 -16107.8 -16107.8 279.22886 279.22886 36133.202 36133.202 428.91767 428.91767 38000 -16040.946 -16040.946 -16109.632 -16109.632 265.81936 265.81936 36172.287 36172.287 -1896.6897 -1896.6897 Loop time of 9.62931 on 1 procs for 1000 steps with 2000 atoms Performance: 8.973 ns/day, 2.675 hours/ns, 103.850 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3679 | 9.3679 | 9.3679 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051512 | 0.051512 | 0.051512 | 0.0 | 0.53 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.17807 | 0.17807 | 0.17807 | 0.0 | 1.85 Other | | 0.03175 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272866 ave 272866 max 272866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272866 Ave neighs/atom = 136.433 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.286558591123, Press = 1.62530471566319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16040.946 -16040.946 -16109.632 -16109.632 265.81936 265.81936 36172.287 36172.287 -1896.6897 -1896.6897 39000 -16037.876 -16037.876 -16106.779 -16106.779 266.66346 266.66346 36137.375 36137.375 180.73729 180.73729 Loop time of 9.40897 on 1 procs for 1000 steps with 2000 atoms Performance: 9.183 ns/day, 2.614 hours/ns, 106.282 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2077 | 9.2077 | 9.2077 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031374 | 0.031374 | 0.031374 | 0.0 | 0.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15825 | 0.15825 | 0.15825 | 0.0 | 1.68 Other | | 0.01159 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272738 ave 272738 max 272738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272738 Ave neighs/atom = 136.369 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.234946426288, Press = 0.569174952457876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16037.876 -16037.876 -16106.779 -16106.779 266.66346 266.66346 36137.375 36137.375 180.73729 180.73729 40000 -16035.427 -16035.427 -16108.613 -16108.613 283.23752 283.23752 36116.06 36116.06 1289.6155 1289.6155 Loop time of 9.26566 on 1 procs for 1000 steps with 2000 atoms Performance: 9.325 ns/day, 2.574 hours/ns, 107.925 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0749 | 9.0749 | 9.0749 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050859 | 0.050859 | 0.050859 | 0.0 | 0.55 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.088333 | 0.088333 | 0.088333 | 0.0 | 0.95 Other | | 0.05156 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272842 ave 272842 max 272842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272842 Ave neighs/atom = 136.421 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.22899340831, Press = 2.09169213837365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16035.427 -16035.427 -16108.613 -16108.613 283.23752 283.23752 36116.06 36116.06 1289.6155 1289.6155 41000 -16038.176 -16038.176 -16108.847 -16108.847 273.50264 273.50264 36172.826 36172.826 -1897.3269 -1897.3269 Loop time of 8.04667 on 1 procs for 1000 steps with 2000 atoms Performance: 10.737 ns/day, 2.235 hours/ns, 124.275 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8761 | 7.8761 | 7.8761 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050925 | 0.050925 | 0.050925 | 0.0 | 0.63 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.108 | 0.108 | 0.108 | 0.0 | 1.34 Other | | 0.01166 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272924 ave 272924 max 272924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272924 Ave neighs/atom = 136.462 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.303518632443, Press = 0.974102539570058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16038.176 -16038.176 -16108.847 -16108.847 273.50264 273.50264 36172.826 36172.826 -1897.3269 -1897.3269 42000 -16039.775 -16039.775 -16109.651 -16109.651 270.42577 270.42577 36136.858 36136.858 -107.31192 -107.31192 Loop time of 7.92005 on 1 procs for 1000 steps with 2000 atoms Performance: 10.909 ns/day, 2.200 hours/ns, 126.262 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7402 | 7.7402 | 7.7402 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060472 | 0.060472 | 0.060472 | 0.0 | 0.76 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.10797 | 0.10797 | 0.10797 | 0.0 | 1.36 Other | | 0.01141 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430 ave 5430 max 5430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272674 ave 272674 max 272674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272674 Ave neighs/atom = 136.337 Neighbor list builds = 0 Dangerous builds = 0 if "${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 36136.9119507217 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0