# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.1651999652385707*${_u_distance} variable latticeconst_converted equal 3.1651999652385707*1 lattice bcc ${latticeconst_converted} lattice bcc 3.16519996523857 Lattice spacing in x,y,z = 3.1652 3.1652 3.1652 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.652 31.652 31.652) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000218868 secs variable mass_converted equal 183.84*${_u_mass} variable mass_converted equal 183.84*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_BonnyCastinBullens_2013_FeW__MO_737567242631_000 pair_coeff * * W mass 1 ${mass_converted} mass 1 183.84 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31710.5267950368 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31710.5267950368/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31710.5267950368/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31710.5267950368/(1*1*${_u_distance}) variable V0_metal equal 31710.5267950368/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31710.5267950368*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31710.5267950368 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17713.922 -17713.922 -17800.005 -17800.005 333.15 333.15 31710.527 31710.527 2899.561 2899.561 1000 -17623.511 -17623.511 -17713.786 -17713.786 349.37288 349.37288 31782.046 31782.046 848.40184 848.40184 Loop time of 10.65 on 1 procs for 1000 steps with 2000 atoms Performance: 8.113 ns/day, 2.958 hours/ns, 93.896 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.355 | 10.355 | 10.355 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064709 | 0.064709 | 0.064709 | 0.0 | 0.61 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.19938 | 0.19938 | 0.19938 | 0.0 | 1.87 Other | | 0.03126 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17623.511 -17623.511 -17713.786 -17713.786 349.37288 349.37288 31782.046 31782.046 848.40184 848.40184 2000 -17625.304 -17625.304 -17709.097 -17709.097 324.28864 324.28864 31814.774 31814.774 -2058.0829 -2058.0829 Loop time of 10.6333 on 1 procs for 1000 steps with 2000 atoms Performance: 8.125 ns/day, 2.954 hours/ns, 94.044 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.39 | 10.39 | 10.39 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044648 | 0.044648 | 0.044648 | 0.0 | 0.42 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.16711 | 0.16711 | 0.16711 | 0.0 | 1.57 Other | | 0.03106 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223980 ave 223980 max 223980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223980 Ave neighs/atom = 111.99 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17625.304 -17625.304 -17709.097 -17709.097 324.28864 324.28864 31814.774 31814.774 -2058.0829 -2058.0829 3000 -17626.198 -17626.198 -17712.07 -17712.07 332.33498 332.33498 31796.316 31796.316 -1327.1311 -1327.1311 Loop time of 11.1805 on 1 procs for 1000 steps with 2000 atoms Performance: 7.728 ns/day, 3.106 hours/ns, 89.441 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.898 | 10.898 | 10.898 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064709 | 0.064709 | 0.064709 | 0.0 | 0.58 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.18637 | 0.18637 | 0.18637 | 0.0 | 1.67 Other | | 0.03116 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223962 ave 223962 max 223962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223962 Ave neighs/atom = 111.981 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17626.198 -17626.198 -17712.07 -17712.07 332.33498 332.33498 31796.316 31796.316 -1327.1311 -1327.1311 4000 -17625.411 -17625.411 -17709.587 -17709.587 325.77131 325.77131 31815.291 31815.291 -1966.7837 -1966.7837 Loop time of 10.8244 on 1 procs for 1000 steps with 2000 atoms Performance: 7.982 ns/day, 3.007 hours/ns, 92.384 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.512 | 10.512 | 10.512 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084498 | 0.084498 | 0.084498 | 0.0 | 0.78 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.17694 | 0.17694 | 0.17694 | 0.0 | 1.63 Other | | 0.05101 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223974 ave 223974 max 223974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223974 Ave neighs/atom = 111.987 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17625.411 -17625.411 -17709.587 -17709.587 325.77131 325.77131 31815.291 31815.291 -1966.7837 -1966.7837 5000 -17625.308 -17625.308 -17712.233 -17712.233 336.40813 336.40813 31798.805 31798.805 -968.50029 -968.50029 Loop time of 10.7661 on 1 procs for 1000 steps with 2000 atoms Performance: 8.025 ns/day, 2.991 hours/ns, 92.884 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.497 | 10.497 | 10.497 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085017 | 0.085017 | 0.085017 | 0.0 | 0.79 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1726 | 0.1726 | 0.1726 | 0.0 | 1.60 Other | | 0.01116 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223958 ave 223958 max 223958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223958 Ave neighs/atom = 111.979 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.263931396232, Press = -19.2187270737739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17625.308 -17625.308 -17712.233 -17712.233 336.40813 336.40813 31798.805 31798.805 -968.50029 -968.50029 6000 -17625.23 -17625.23 -17710.913 -17710.913 331.6033 331.6033 31779.024 31779.024 890.35016 890.35016 Loop time of 11.6132 on 1 procs for 1000 steps with 2000 atoms Performance: 7.440 ns/day, 3.226 hours/ns, 86.109 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.358 | 11.358 | 11.358 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064574 | 0.064574 | 0.064574 | 0.0 | 0.56 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17946 | 0.17946 | 0.17946 | 0.0 | 1.55 Other | | 0.01091 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223976 ave 223976 max 223976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223976 Ave neighs/atom = 111.988 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.228840072649, Press = 61.1513128786076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17625.23 -17625.23 -17710.913 -17710.913 331.6033 331.6033 31779.024 31779.024 890.35016 890.35016 7000 -17624.729 -17624.729 -17711.182 -17711.182 334.58312 334.58312 31794.226 31794.226 -779.31871 -779.31871 Loop time of 10.4062 on 1 procs for 1000 steps with 2000 atoms Performance: 8.303 ns/day, 2.891 hours/ns, 96.097 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.18 | 10.18 | 10.18 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044904 | 0.044904 | 0.044904 | 0.0 | 0.43 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.17065 | 0.17065 | 0.17065 | 0.0 | 1.64 Other | | 0.01107 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223980 ave 223980 max 223980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223980 Ave neighs/atom = 111.99 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.511386450754, Press = 31.4015298602008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17624.729 -17624.729 -17711.182 -17711.182 334.58312 334.58312 31794.226 31794.226 -779.31871 -779.31871 8000 -17625.205 -17625.205 -17710.377 -17710.377 329.62544 329.62544 31778.244 31778.244 797.79862 797.79862 Loop time of 10.5772 on 1 procs for 1000 steps with 2000 atoms Performance: 8.169 ns/day, 2.938 hours/ns, 94.543 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.294 | 10.294 | 10.294 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055449 | 0.055449 | 0.055449 | 0.0 | 0.52 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21719 | 0.21719 | 0.21719 | 0.0 | 2.05 Other | | 0.01098 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223964 ave 223964 max 223964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223964 Ave neighs/atom = 111.982 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.654054863756, Press = 13.5610576010198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17625.205 -17625.205 -17710.377 -17710.377 329.62544 329.62544 31778.244 31778.244 797.79862 797.79862 9000 -17628.29 -17628.29 -17711.75 -17711.75 322.99836 322.99836 31761.842 31761.842 2497.8647 2497.8647 Loop time of 10.3436 on 1 procs for 1000 steps with 2000 atoms Performance: 8.353 ns/day, 2.873 hours/ns, 96.678 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.085 | 10.085 | 10.085 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024554 | 0.024554 | 0.024554 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22292 | 0.22292 | 0.22292 | 0.0 | 2.16 Other | | 0.01105 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223968 ave 223968 max 223968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223968 Ave neighs/atom = 111.984 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.729582879976, Press = 21.5270506192722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17628.29 -17628.29 -17711.75 -17711.75 322.99836 322.99836 31761.842 31761.842 2497.8647 2497.8647 10000 -17624.469 -17624.469 -17710.41 -17710.41 332.60234 332.60234 31757.289 31757.289 2966.6986 2966.6986 Loop time of 10.2723 on 1 procs for 1000 steps with 2000 atoms Performance: 8.411 ns/day, 2.853 hours/ns, 97.349 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.047 | 10.047 | 10.047 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064645 | 0.064645 | 0.064645 | 0.0 | 0.63 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.14979 | 0.14979 | 0.14979 | 0.0 | 1.46 Other | | 0.01108 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223966 ave 223966 max 223966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223966 Ave neighs/atom = 111.983 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.611451628887, Press = 16.3226009866137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17624.469 -17624.469 -17710.41 -17710.41 332.60234 332.60234 31757.289 31757.289 2966.6986 2966.6986 11000 -17624.015 -17624.015 -17708.828 -17708.828 328.23507 328.23507 31801.179 31801.179 -843.51382 -843.51382 Loop time of 10.4121 on 1 procs for 1000 steps with 2000 atoms Performance: 8.298 ns/day, 2.892 hours/ns, 96.042 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.046 | 10.046 | 10.046 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064837 | 0.064837 | 0.064837 | 0.0 | 0.62 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26998 | 0.26998 | 0.26998 | 0.0 | 2.59 Other | | 0.03107 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223958 ave 223958 max 223958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223958 Ave neighs/atom = 111.979 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.30426838607, Press = 5.28974122292164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17624.015 -17624.015 -17708.828 -17708.828 328.23507 328.23507 31801.179 31801.179 -843.51382 -843.51382 12000 -17623.922 -17623.922 -17710.873 -17710.873 336.51002 336.51002 31781.299 31781.299 507.52983 507.52983 Loop time of 10.4293 on 1 procs for 1000 steps with 2000 atoms Performance: 8.284 ns/day, 2.897 hours/ns, 95.884 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.223 | 10.223 | 10.223 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024764 | 0.024764 | 0.024764 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15006 | 0.15006 | 0.15006 | 0.0 | 1.44 Other | | 0.03109 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223970 ave 223970 max 223970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223970 Ave neighs/atom = 111.985 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.616751452179, Press = 0.655532099250106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17623.922 -17623.922 -17710.873 -17710.873 336.51002 336.51002 31781.299 31781.299 507.52983 507.52983 13000 -17629.225 -17629.225 -17713.471 -17713.471 326.04273 326.04273 31794.741 31794.741 -825.05701 -825.05701 Loop time of 10.3904 on 1 procs for 1000 steps with 2000 atoms Performance: 8.315 ns/day, 2.886 hours/ns, 96.243 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.096 | 10.096 | 10.096 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044563 | 0.044563 | 0.044563 | 0.0 | 0.43 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21883 | 0.21883 | 0.21883 | 0.0 | 2.11 Other | | 0.03098 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223970 ave 223970 max 223970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223970 Ave neighs/atom = 111.985 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.459344277462, Press = 8.45736751437484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17629.225 -17629.225 -17713.471 -17713.471 326.04273 326.04273 31794.741 31794.741 -825.05701 -825.05701 14000 -17623.126 -17623.126 -17709.773 -17709.773 335.3338 335.3338 31766.524 31766.524 2160.3216 2160.3216 Loop time of 10.0277 on 1 procs for 1000 steps with 2000 atoms Performance: 8.616 ns/day, 2.785 hours/ns, 99.724 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7727 | 9.7727 | 9.7727 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024459 | 0.024459 | 0.024459 | 0.0 | 0.24 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.19928 | 0.19928 | 0.19928 | 0.0 | 1.99 Other | | 0.03113 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223966 ave 223966 max 223966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223966 Ave neighs/atom = 111.983 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.354907472442, Press = 11.9464514351256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17623.126 -17623.126 -17709.773 -17709.773 335.3338 335.3338 31766.524 31766.524 2160.3216 2160.3216 15000 -17625.676 -17625.676 -17712.57 -17712.57 336.2905 336.2905 31760.453 31760.453 2607.5521 2607.5521 Loop time of 10.5686 on 1 procs for 1000 steps with 2000 atoms Performance: 8.175 ns/day, 2.936 hours/ns, 94.620 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.324 | 10.324 | 10.324 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064829 | 0.064829 | 0.064829 | 0.0 | 0.61 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16914 | 0.16914 | 0.16914 | 0.0 | 1.60 Other | | 0.01104 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223972 ave 223972 max 223972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223972 Ave neighs/atom = 111.986 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.532571772184, Press = 9.85557768270399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17625.676 -17625.676 -17712.57 -17712.57 336.2905 336.2905 31760.453 31760.453 2607.5521 2607.5521 16000 -17622.873 -17622.873 -17712.219 -17712.219 345.77913 345.77913 31779.772 31779.772 634.27341 634.27341 Loop time of 10.8978 on 1 procs for 1000 steps with 2000 atoms Performance: 7.928 ns/day, 3.027 hours/ns, 91.762 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.612 | 10.612 | 10.612 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024807 | 0.024807 | 0.024807 | 0.0 | 0.23 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22964 | 0.22964 | 0.22964 | 0.0 | 2.11 Other | | 0.03099 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223988 ave 223988 max 223988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223988 Ave neighs/atom = 111.994 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.473588586541, Press = 1.5654726725603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17622.873 -17622.873 -17712.219 -17712.219 345.77913 345.77913 31779.772 31779.772 634.27341 634.27341 17000 -17627.32 -17627.32 -17711.948 -17711.948 327.52138 327.52138 31770.705 31770.705 912.59282 912.59282 Loop time of 11.1105 on 1 procs for 1000 steps with 2000 atoms Performance: 7.776 ns/day, 3.086 hours/ns, 90.005 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.794 | 10.794 | 10.794 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074956 | 0.074956 | 0.074956 | 0.0 | 0.67 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.23006 | 0.23006 | 0.23006 | 0.0 | 2.07 Other | | 0.01104 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223972 ave 223972 max 223972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223972 Ave neighs/atom = 111.986 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.477624853488, Press = 2.09778150360288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17627.32 -17627.32 -17711.948 -17711.948 327.52138 327.52138 31770.705 31770.705 912.59282 912.59282 18000 -17623.291 -17623.291 -17709.38 -17709.38 333.1698 333.1698 31786.03 31786.03 442.78532 442.78532 Loop time of 9.44737 on 1 procs for 1000 steps with 2000 atoms Performance: 9.145 ns/day, 2.624 hours/ns, 105.850 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2227 | 9.2227 | 9.2227 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02458 | 0.02458 | 0.02458 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18903 | 0.18903 | 0.18903 | 0.0 | 2.00 Other | | 0.01105 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223974 ave 223974 max 223974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223974 Ave neighs/atom = 111.987 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.475154439394, Press = 6.39844856663281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17623.291 -17623.291 -17709.38 -17709.38 333.1698 333.1698 31786.03 31786.03 442.78532 442.78532 19000 -17625.126 -17625.126 -17710.821 -17710.821 331.65014 331.65014 31761.486 31761.486 2622.3803 2622.3803 Loop time of 10.8307 on 1 procs for 1000 steps with 2000 atoms Performance: 7.977 ns/day, 3.009 hours/ns, 92.330 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.543 | 10.543 | 10.543 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024767 | 0.024767 | 0.024767 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21166 | 0.21166 | 0.21166 | 0.0 | 1.95 Other | | 0.05095 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223964 ave 223964 max 223964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223964 Ave neighs/atom = 111.982 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.52764724341, Press = 3.28972942532957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17625.126 -17625.126 -17710.821 -17710.821 331.65014 331.65014 31761.486 31761.486 2622.3803 2622.3803 20000 -17625.437 -17625.437 -17711.69 -17711.69 333.80939 333.80939 31774.201 31774.201 1748.1742 1748.1742 Loop time of 10.3368 on 1 procs for 1000 steps with 2000 atoms Performance: 8.358 ns/day, 2.871 hours/ns, 96.742 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.01 | 10.01 | 10.01 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044511 | 0.044511 | 0.044511 | 0.0 | 0.43 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22887 | 0.22887 | 0.22887 | 0.0 | 2.21 Other | | 0.05355 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223966 ave 223966 max 223966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223966 Ave neighs/atom = 111.983 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.548938602403, Press = 5.25991120673541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17625.437 -17625.437 -17711.69 -17711.69 333.80939 333.80939 31774.201 31774.201 1748.1742 1748.1742 21000 -17627.319 -17627.319 -17712.447 -17712.447 329.45332 329.45332 31791.642 31791.642 -913.02252 -913.02252 Loop time of 9.97229 on 1 procs for 1000 steps with 2000 atoms Performance: 8.664 ns/day, 2.770 hours/ns, 100.278 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7059 | 9.7059 | 9.7059 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064701 | 0.064701 | 0.064701 | 0.0 | 0.65 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1905 | 0.1905 | 0.1905 | 0.0 | 1.91 Other | | 0.01115 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223974 ave 223974 max 223974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223974 Ave neighs/atom = 111.987 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.647186158299, Press = 6.46630507097832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17627.319 -17627.319 -17712.447 -17712.447 329.45332 329.45332 31791.642 31791.642 -913.02252 -913.02252 22000 -17629.559 -17629.559 -17713.01 -17713.01 322.96409 322.96409 31795.993 31795.993 -883.75349 -883.75349 Loop time of 9.73924 on 1 procs for 1000 steps with 2000 atoms Performance: 8.871 ns/day, 2.705 hours/ns, 102.677 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3743 | 9.3743 | 9.3743 | 0.0 | 96.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044385 | 0.044385 | 0.044385 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26962 | 0.26962 | 0.26962 | 0.0 | 2.77 Other | | 0.05095 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223974 ave 223974 max 223974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223974 Ave neighs/atom = 111.987 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.606409443192, Press = 5.10929671234943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17629.559 -17629.559 -17713.01 -17713.01 322.96409 322.96409 31795.993 31795.993 -883.75349 -883.75349 23000 -17624.347 -17624.347 -17711.181 -17711.181 336.05738 336.05738 31795.183 31795.183 -107.63542 -107.63542 Loop time of 10.5805 on 1 procs for 1000 steps with 2000 atoms Performance: 8.166 ns/day, 2.939 hours/ns, 94.514 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.255 | 10.255 | 10.255 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064448 | 0.064448 | 0.064448 | 0.0 | 0.61 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23025 | 0.23025 | 0.23025 | 0.0 | 2.18 Other | | 0.03103 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223988 ave 223988 max 223988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223988 Ave neighs/atom = 111.994 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.518310110829, Press = 3.20019832270613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17624.347 -17624.347 -17711.181 -17711.181 336.05738 336.05738 31795.183 31795.183 -107.63542 -107.63542 24000 -17625.624 -17625.624 -17713.205 -17713.205 338.9476 338.9476 31768.101 31768.101 1708.9625 1708.9625 Loop time of 10.0649 on 1 procs for 1000 steps with 2000 atoms Performance: 8.584 ns/day, 2.796 hours/ns, 99.355 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.887 | 9.887 | 9.887 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024594 | 0.024594 | 0.024594 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.11023 | 0.11023 | 0.11023 | 0.0 | 1.10 Other | | 0.04303 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223964 ave 223964 max 223964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223964 Ave neighs/atom = 111.982 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.61458171082, Press = 4.5616680769549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17625.624 -17625.624 -17713.205 -17713.205 338.9476 338.9476 31768.101 31768.101 1708.9625 1708.9625 25000 -17621.048 -17621.048 -17709.042 -17709.042 340.54489 340.54489 31746.033 31746.033 4204.5018 4204.5018 Loop time of 9.42269 on 1 procs for 1000 steps with 2000 atoms Performance: 9.169 ns/day, 2.617 hours/ns, 106.127 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1565 | 9.1565 | 9.1565 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044508 | 0.044508 | 0.044508 | 0.0 | 0.47 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19062 | 0.19062 | 0.19062 | 0.0 | 2.02 Other | | 0.03102 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223970 ave 223970 max 223970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223970 Ave neighs/atom = 111.985 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.716596241464, Press = 3.09338558850558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17621.048 -17621.048 -17709.042 -17709.042 340.54489 340.54489 31746.033 31746.033 4204.5018 4204.5018 26000 -17627.507 -17627.507 -17713.306 -17713.306 332.05393 332.05393 31720.785 31720.785 6337.9067 6337.9067 Loop time of 9.84989 on 1 procs for 1000 steps with 2000 atoms Performance: 8.772 ns/day, 2.736 hours/ns, 101.524 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6049 | 9.6049 | 9.6049 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05435 | 0.05435 | 0.05435 | 0.0 | 0.55 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17959 | 0.17959 | 0.17959 | 0.0 | 1.82 Other | | 0.01106 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223966 ave 223966 max 223966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223966 Ave neighs/atom = 111.983 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.798587525916, Press = 3.18655867321367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17627.507 -17627.507 -17713.306 -17713.306 332.05393 332.05393 31720.785 31720.785 6337.9067 6337.9067 27000 -17624.068 -17624.068 -17710.67 -17710.67 335.15686 335.15686 31745.031 31745.031 4426.0495 4426.0495 Loop time of 10.1553 on 1 procs for 1000 steps with 2000 atoms Performance: 8.508 ns/day, 2.821 hours/ns, 98.471 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.943 | 9.943 | 9.943 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064737 | 0.064737 | 0.064737 | 0.0 | 0.64 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.13643 | 0.13643 | 0.13643 | 0.0 | 1.34 Other | | 0.01103 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223990 ave 223990 max 223990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223990 Ave neighs/atom = 111.995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.744872548586, Press = 2.97857844077321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17624.068 -17624.068 -17710.67 -17710.67 335.15686 335.15686 31745.031 31745.031 4426.0495 4426.0495 28000 -17629.885 -17629.885 -17713.606 -17713.606 324.01008 324.01008 31770.105 31770.105 1449.5123 1449.5123 Loop time of 9.41105 on 1 procs for 1000 steps with 2000 atoms Performance: 9.181 ns/day, 2.614 hours/ns, 106.258 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1138 | 9.1138 | 9.1138 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054779 | 0.054779 | 0.054779 | 0.0 | 0.58 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17128 | 0.17128 | 0.17128 | 0.0 | 1.82 Other | | 0.07114 | | | 0.76 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223966 ave 223966 max 223966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223966 Ave neighs/atom = 111.983 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.694841194474, Press = 1.01560091260661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17629.885 -17629.885 -17713.606 -17713.606 324.01008 324.01008 31770.105 31770.105 1449.5123 1449.5123 29000 -17624.036 -17624.036 -17710.777 -17710.777 335.69946 335.69946 31783.534 31783.534 649.85829 649.85829 Loop time of 10.1348 on 1 procs for 1000 steps with 2000 atoms Performance: 8.525 ns/day, 2.815 hours/ns, 98.670 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8494 | 9.8494 | 9.8494 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064298 | 0.064298 | 0.064298 | 0.0 | 0.63 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19005 | 0.19005 | 0.19005 | 0.0 | 1.88 Other | | 0.03096 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223996 ave 223996 max 223996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223996 Ave neighs/atom = 111.998 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.619304668272, Press = -1.21257572296038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17624.036 -17624.036 -17710.777 -17710.777 335.69946 335.69946 31783.534 31783.534 649.85829 649.85829 30000 -17627.877 -17627.877 -17713.922 -17713.922 333.00108 333.00108 31754.347 31754.347 3188.0392 3188.0392 Loop time of 9.77119 on 1 procs for 1000 steps with 2000 atoms Performance: 8.842 ns/day, 2.714 hours/ns, 102.342 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4849 | 9.4849 | 9.4849 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024682 | 0.024682 | 0.024682 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21028 | 0.21028 | 0.21028 | 0.0 | 2.15 Other | | 0.05129 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223980 ave 223980 max 223980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223980 Ave neighs/atom = 111.99 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.546330003197, Press = -0.288897067655473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17627.877 -17627.877 -17713.922 -17713.922 333.00108 333.00108 31754.347 31754.347 3188.0392 3188.0392 31000 -17626.686 -17626.686 -17711.91 -17711.91 329.82795 329.82795 31779.74 31779.74 147.87377 147.87377 Loop time of 9.95927 on 1 procs for 1000 steps with 2000 atoms Performance: 8.675 ns/day, 2.766 hours/ns, 100.409 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7234 | 9.7234 | 9.7234 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065063 | 0.065063 | 0.065063 | 0.0 | 0.65 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1599 | 0.1599 | 0.1599 | 0.0 | 1.61 Other | | 0.0109 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223984 ave 223984 max 223984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223984 Ave neighs/atom = 111.992 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.610685759639, Press = 1.85975447783208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17626.686 -17626.686 -17711.91 -17711.91 329.82795 329.82795 31779.74 31779.74 147.87377 147.87377 32000 -17623.625 -17623.625 -17710.937 -17710.937 337.90595 337.90595 31781.852 31781.852 673.50069 673.50069 Loop time of 10.1744 on 1 procs for 1000 steps with 2000 atoms Performance: 8.492 ns/day, 2.826 hours/ns, 98.286 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8941 | 9.8941 | 9.8941 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084891 | 0.084891 | 0.084891 | 0.0 | 0.83 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18417 | 0.18417 | 0.18417 | 0.0 | 1.81 Other | | 0.01122 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223970 ave 223970 max 223970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223970 Ave neighs/atom = 111.985 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.705518571035, Press = 1.31954882685021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17623.625 -17623.625 -17710.937 -17710.937 337.90595 337.90595 31781.852 31781.852 673.50069 673.50069 33000 -17627.146 -17627.146 -17712.387 -17712.387 329.8911 329.8911 31755.341 31755.341 2881.2866 2881.2866 Loop time of 10.3173 on 1 procs for 1000 steps with 2000 atoms Performance: 8.374 ns/day, 2.866 hours/ns, 96.924 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.112 | 10.112 | 10.112 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044459 | 0.044459 | 0.044459 | 0.0 | 0.43 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14983 | 0.14983 | 0.14983 | 0.0 | 1.45 Other | | 0.01091 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223984 ave 223984 max 223984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223984 Ave neighs/atom = 111.992 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.79549867809, Press = -0.393081844253897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17627.146 -17627.146 -17712.387 -17712.387 329.8911 329.8911 31755.341 31755.341 2881.2866 2881.2866 34000 -17623.949 -17623.949 -17712.184 -17712.184 341.47664 341.47664 31767.293 31767.293 1597.1845 1597.1845 Loop time of 9.96051 on 1 procs for 1000 steps with 2000 atoms Performance: 8.674 ns/day, 2.767 hours/ns, 100.397 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6856 | 9.6856 | 9.6856 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044302 | 0.044302 | 0.044302 | 0.0 | 0.44 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.19958 | 0.19958 | 0.19958 | 0.0 | 2.00 Other | | 0.031 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223974 ave 223974 max 223974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223974 Ave neighs/atom = 111.987 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.753982459398, Press = 0.0111215935607973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17623.949 -17623.949 -17712.184 -17712.184 341.47664 341.47664 31767.293 31767.293 1597.1845 1597.1845 35000 -17627.571 -17627.571 -17710.881 -17710.881 322.41905 322.41905 31770.976 31770.976 1085.86 1085.86 Loop time of 9.70412 on 1 procs for 1000 steps with 2000 atoms Performance: 8.903 ns/day, 2.696 hours/ns, 103.049 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4196 | 9.4196 | 9.4196 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04428 | 0.04428 | 0.04428 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2094 | 0.2094 | 0.2094 | 0.0 | 2.16 Other | | 0.03087 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223974 ave 223974 max 223974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223974 Ave neighs/atom = 111.987 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.664816269683, Press = -0.423577224198552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17627.571 -17627.571 -17710.881 -17710.881 322.41905 322.41905 31770.976 31770.976 1085.86 1085.86 36000 -17626.93 -17626.93 -17713.456 -17713.456 334.86525 334.86525 31770.333 31770.333 1258.4245 1258.4245 Loop time of 9.98792 on 1 procs for 1000 steps with 2000 atoms Performance: 8.650 ns/day, 2.774 hours/ns, 100.121 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7213 | 9.7213 | 9.7213 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044424 | 0.044424 | 0.044424 | 0.0 | 0.44 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19114 | 0.19114 | 0.19114 | 0.0 | 1.91 Other | | 0.03107 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223968 ave 223968 max 223968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223968 Ave neighs/atom = 111.984 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.693965800563, Press = 0.941417512064189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17626.93 -17626.93 -17713.456 -17713.456 334.86525 334.86525 31770.333 31770.333 1258.4245 1258.4245 37000 -17624.183 -17624.183 -17709.887 -17709.887 331.68272 331.68272 31774.121 31774.121 884.78711 884.78711 Loop time of 10.0358 on 1 procs for 1000 steps with 2000 atoms Performance: 8.609 ns/day, 2.788 hours/ns, 99.643 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7204 | 9.7204 | 9.7204 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044267 | 0.044267 | 0.044267 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25994 | 0.25994 | 0.25994 | 0.0 | 2.59 Other | | 0.01111 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223982 ave 223982 max 223982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223982 Ave neighs/atom = 111.991 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.773613755486, Press = -0.249574262513152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17624.183 -17624.183 -17709.887 -17709.887 331.68272 331.68272 31774.121 31774.121 884.78711 884.78711 38000 -17626.753 -17626.753 -17710.702 -17710.702 324.89152 324.89152 31790.702 31790.702 -257.28592 -257.28592 Loop time of 9.68979 on 1 procs for 1000 steps with 2000 atoms Performance: 8.917 ns/day, 2.692 hours/ns, 103.201 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3694 | 9.3694 | 9.3694 | 0.0 | 96.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044637 | 0.044637 | 0.044637 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23132 | 0.23132 | 0.23132 | 0.0 | 2.39 Other | | 0.04438 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223974 ave 223974 max 223974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223974 Ave neighs/atom = 111.987 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.881963024781, Press = 0.292244547897254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17626.753 -17626.753 -17710.702 -17710.702 324.89152 324.89152 31790.702 31790.702 -257.28592 -257.28592 39000 -17621.921 -17621.921 -17711.055 -17711.055 344.95768 344.95768 31782.923 31782.923 237.51354 237.51354 Loop time of 11.9931 on 1 procs for 1000 steps with 2000 atoms Performance: 7.204 ns/day, 3.331 hours/ns, 83.382 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.561 | 11.561 | 11.561 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10506 | 0.10506 | 0.10506 | 0.0 | 0.88 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2863 | 0.2863 | 0.2863 | 0.0 | 2.39 Other | | 0.04114 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223982 ave 223982 max 223982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223982 Ave neighs/atom = 111.991 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.910458023272, Press = 0.497597266045364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17621.921 -17621.921 -17711.055 -17711.055 344.95768 344.95768 31782.923 31782.923 237.51354 237.51354 40000 -17624.521 -17624.521 -17710.042 -17710.042 330.97594 330.97594 31786.67 31786.67 -175.76968 -175.76968 Loop time of 10.7883 on 1 procs for 1000 steps with 2000 atoms Performance: 8.009 ns/day, 2.997 hours/ns, 92.693 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.493 | 10.493 | 10.493 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044919 | 0.044919 | 0.044919 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23914 | 0.23914 | 0.23914 | 0.0 | 2.22 Other | | 0.01112 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223958 ave 223958 max 223958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223958 Ave neighs/atom = 111.979 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.861307345549, Press = -0.482130651914024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17624.521 -17624.521 -17710.042 -17710.042 330.97594 330.97594 31786.67 31786.67 -175.76968 -175.76968 41000 -17622.415 -17622.415 -17711.181 -17711.181 343.53314 343.53314 31816.506 31816.506 -2450.6317 -2450.6317 Loop time of 11.3552 on 1 procs for 1000 steps with 2000 atoms Performance: 7.609 ns/day, 3.154 hours/ns, 88.065 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.072 | 11.072 | 11.072 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082374 | 0.082374 | 0.082374 | 0.0 | 0.73 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18926 | 0.18926 | 0.18926 | 0.0 | 1.67 Other | | 0.01122 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223972 ave 223972 max 223972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223972 Ave neighs/atom = 111.986 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.828764463912, Press = -1.64933698700554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17622.415 -17622.415 -17711.181 -17711.181 343.53314 343.53314 31816.506 31816.506 -2450.6317 -2450.6317 42000 -17625.184 -17625.184 -17711.918 -17711.918 335.66787 335.66787 31797.125 31797.125 -708.46588 -708.46588 Loop time of 11.3291 on 1 procs for 1000 steps with 2000 atoms Performance: 7.626 ns/day, 3.147 hours/ns, 88.269 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.043 | 11.043 | 11.043 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085058 | 0.085058 | 0.085058 | 0.0 | 0.75 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1497 | 0.1497 | 0.1497 | 0.0 | 1.32 Other | | 0.05127 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223968 ave 223968 max 223968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223968 Ave neighs/atom = 111.984 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.856655989048, Press = 1.80502740832759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17625.184 -17625.184 -17711.918 -17711.918 335.66787 335.66787 31797.125 31797.125 -708.46588 -708.46588 43000 -17626.737 -17626.737 -17711.005 -17711.005 326.12566 326.12566 31774.958 31774.958 1045.7466 1045.7466 Loop time of 12.1269 on 1 procs for 1000 steps with 2000 atoms Performance: 7.125 ns/day, 3.369 hours/ns, 82.461 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.799 | 11.799 | 11.799 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045095 | 0.045095 | 0.045095 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23128 | 0.23128 | 0.23128 | 0.0 | 1.91 Other | | 0.05132 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223970 ave 223970 max 223970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223970 Ave neighs/atom = 111.985 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.794323792417, Press = 0.425639353481233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17626.737 -17626.737 -17711.005 -17711.005 326.12566 326.12566 31774.958 31774.958 1045.7466 1045.7466 44000 -17626.323 -17626.323 -17712.389 -17712.389 333.08389 333.08389 31796.668 31796.668 -900.39641 -900.39641 Loop time of 11.4186 on 1 procs for 1000 steps with 2000 atoms Performance: 7.567 ns/day, 3.172 hours/ns, 87.577 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.172 | 11.172 | 11.172 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024924 | 0.024924 | 0.024924 | 0.0 | 0.22 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19053 | 0.19053 | 0.19053 | 0.0 | 1.67 Other | | 0.0312 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223976 ave 223976 max 223976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223976 Ave neighs/atom = 111.988 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.779514045444, Press = -0.284700299898041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17626.323 -17626.323 -17712.389 -17712.389 333.08389 333.08389 31796.668 31796.668 -900.39641 -900.39641 45000 -17623.476 -17623.476 -17708.813 -17708.813 330.26384 330.26384 31825.237 31825.237 -3170.6619 -3170.6619 Loop time of 11.7257 on 1 procs for 1000 steps with 2000 atoms Performance: 7.368 ns/day, 3.257 hours/ns, 85.283 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.519 | 11.519 | 11.519 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025184 | 0.025184 | 0.025184 | 0.0 | 0.21 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.1706 | 0.1706 | 0.1706 | 0.0 | 1.45 Other | | 0.01133 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223970 ave 223970 max 223970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223970 Ave neighs/atom = 111.985 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.727883111173, Press = -0.355965606481587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17623.476 -17623.476 -17708.813 -17708.813 330.26384 330.26384 31825.237 31825.237 -3170.6619 -3170.6619 46000 -17627.363 -17627.363 -17713.688 -17713.688 334.0882 334.0882 31815.87 31815.87 -2702.2007 -2702.2007 Loop time of 11.7744 on 1 procs for 1000 steps with 2000 atoms Performance: 7.338 ns/day, 3.271 hours/ns, 84.930 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.448 | 11.448 | 11.448 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044987 | 0.044987 | 0.044987 | 0.0 | 0.38 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.24999 | 0.24999 | 0.24999 | 0.0 | 2.12 Other | | 0.03142 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223976 ave 223976 max 223976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223976 Ave neighs/atom = 111.988 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.748064395492, Press = 0.628489256661163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17627.363 -17627.363 -17713.688 -17713.688 334.0882 334.0882 31815.87 31815.87 -2702.2007 -2702.2007 47000 -17621.938 -17621.938 -17709.318 -17709.318 338.16786 338.16786 31780.232 31780.232 773.92104 773.92104 Loop time of 11.4091 on 1 procs for 1000 steps with 2000 atoms Performance: 7.573 ns/day, 3.169 hours/ns, 87.649 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.094 | 11.094 | 11.094 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045223 | 0.045223 | 0.045223 | 0.0 | 0.40 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23846 | 0.23846 | 0.23846 | 0.0 | 2.09 Other | | 0.03136 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223992 ave 223992 max 223992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223992 Ave neighs/atom = 111.996 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.772849772767, Press = -0.0413467963215956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17621.938 -17621.938 -17709.318 -17709.318 338.16786 338.16786 31780.232 31780.232 773.92104 773.92104 48000 -17627.995 -17627.995 -17712.045 -17712.045 325.28208 325.28208 31783.605 31783.605 341.99448 341.99448 Loop time of 11.3065 on 1 procs for 1000 steps with 2000 atoms Performance: 7.642 ns/day, 3.141 hours/ns, 88.445 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11 | 11 | 11 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044874 | 0.044874 | 0.044874 | 0.0 | 0.40 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25017 | 0.25017 | 0.25017 | 0.0 | 2.21 Other | | 0.01119 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223984 ave 223984 max 223984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223984 Ave neighs/atom = 111.992 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.793298847338, Press = -1.16532130318508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17627.995 -17627.995 -17712.045 -17712.045 325.28208 325.28208 31783.605 31783.605 341.99448 341.99448 49000 -17622.836 -17622.836 -17708.566 -17708.566 331.78309 331.78309 31757.138 31757.138 3203.0299 3203.0299 Loop time of 11.1911 on 1 procs for 1000 steps with 2000 atoms Performance: 7.720 ns/day, 3.109 hours/ns, 89.357 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.866 | 10.866 | 10.866 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045007 | 0.045007 | 0.045007 | 0.0 | 0.40 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20881 | 0.20881 | 0.20881 | 0.0 | 1.87 Other | | 0.07118 | | | 0.64 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223980 ave 223980 max 223980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223980 Ave neighs/atom = 111.99 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.832690104728, Press = 0.673950139425601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17622.836 -17622.836 -17708.566 -17708.566 331.78309 331.78309 31757.138 31757.138 3203.0299 3203.0299 50000 -17627.33 -17627.33 -17713.445 -17713.445 333.2736 333.2736 31784.373 31784.373 289.22929 289.22929 Loop time of 9.58016 on 1 procs for 1000 steps with 2000 atoms Performance: 9.019 ns/day, 2.661 hours/ns, 104.382 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2146 | 9.2146 | 9.2146 | 0.0 | 96.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085005 | 0.085005 | 0.085005 | 0.0 | 0.89 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26918 | 0.26918 | 0.26918 | 0.0 | 2.81 Other | | 0.0113 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223958 ave 223958 max 223958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223958 Ave neighs/atom = 111.979 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.826396644626, Press = -0.47102098092899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17627.33 -17627.33 -17713.445 -17713.445 333.2736 333.2736 31784.373 31784.373 289.22929 289.22929 51000 -17621.491 -17621.491 -17708.299 -17708.299 335.95404 335.95404 31756.227 31756.227 3471.0979 3471.0979 Loop time of 10.8278 on 1 procs for 1000 steps with 2000 atoms Performance: 7.979 ns/day, 3.008 hours/ns, 92.355 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.461 | 10.461 | 10.461 | 0.0 | 96.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085089 | 0.085089 | 0.085089 | 0.0 | 0.79 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.27016 | 0.27016 | 0.27016 | 0.0 | 2.50 Other | | 0.01132 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223980 ave 223980 max 223980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223980 Ave neighs/atom = 111.99 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.860726129842, Press = -0.327768977347155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17621.491 -17621.491 -17708.299 -17708.299 335.95404 335.95404 31756.227 31756.227 3471.0979 3471.0979 52000 -17626.005 -17626.005 -17710.474 -17710.474 326.90491 326.90491 31767.422 31767.422 1634.5646 1634.5646 Loop time of 10.7241 on 1 procs for 1000 steps with 2000 atoms Performance: 8.057 ns/day, 2.979 hours/ns, 93.248 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.479 | 10.479 | 10.479 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044885 | 0.044885 | 0.044885 | 0.0 | 0.42 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18932 | 0.18932 | 0.18932 | 0.0 | 1.77 Other | | 0.01128 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223978 ave 223978 max 223978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223978 Ave neighs/atom = 111.989 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.891678433083, Press = 0.240176394292801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17626.005 -17626.005 -17710.474 -17710.474 326.90491 326.90491 31767.422 31767.422 1634.5646 1634.5646 53000 -17621.174 -17621.174 -17709.887 -17709.887 343.32825 343.32825 31774.06 31774.06 1469.1682 1469.1682 Loop time of 11.1004 on 1 procs for 1000 steps with 2000 atoms Performance: 7.784 ns/day, 3.083 hours/ns, 90.087 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.754 | 10.754 | 10.754 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06502 | 0.06502 | 0.06502 | 0.0 | 0.59 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.27016 | 0.27016 | 0.27016 | 0.0 | 2.43 Other | | 0.01143 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223966 ave 223966 max 223966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223966 Ave neighs/atom = 111.983 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 31787.4972174367 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0