# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.5196183800697343*${_u_distance} variable latticeconst_converted equal 3.5196183800697343*1 lattice fcc ${latticeconst_converted} lattice fcc 3.51961838006973 Lattice spacing in x,y,z = 3.51962 3.51962 3.51962 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.1962 35.1962 35.1962) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000349045 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_ZhouJohnsonWadley_2004_Ni__MO_110256178378_005 pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43600.024267085 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43600.024267085/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43600.024267085/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43600.024267085/(1*1*${_u_distance}) variable V0_metal equal 43600.024267085/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43600.024267085*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43600.024267085 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7.56501 ghost atom cutoff = 7.56501 binsize = 3.7825, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.56501 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17627.78 -17627.78 -17799.989 -17799.989 333.15 333.15 43600.024 43600.024 4259.0819 4259.0819 1000 -17436.893 -17436.893 -17621.106 -17621.106 356.37274 356.37274 44245.161 44245.161 -3152.6035 -3152.6035 Loop time of 33.5924 on 1 procs for 1000 steps with 4000 atoms Performance: 2.572 ns/day, 9.331 hours/ns, 29.769 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.979 | 32.979 | 32.979 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072851 | 0.072851 | 0.072851 | 0.0 | 0.22 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.41889 | 0.41889 | 0.41889 | 0.0 | 1.25 Other | | 0.1212 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17436.893 -17436.893 -17621.106 -17621.106 356.37274 356.37274 44245.161 44245.161 -3152.6035 -3152.6035 2000 -17453.929 -17453.929 -17620.256 -17620.256 321.76934 321.76934 44111.35 44111.35 1446.2844 1446.2844 Loop time of 35.0989 on 1 procs for 1000 steps with 4000 atoms Performance: 2.462 ns/day, 9.750 hours/ns, 28.491 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.469 | 34.469 | 34.469 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13388 | 0.13388 | 0.13388 | 0.0 | 0.38 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.4548 | 0.4548 | 0.4548 | 0.0 | 1.30 Other | | 0.0414 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 665534 ave 665534 max 665534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665534 Ave neighs/atom = 166.383 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17453.929 -17453.929 -17620.256 -17620.256 321.76934 321.76934 44111.35 44111.35 1446.2844 1446.2844 3000 -17445.246 -17445.246 -17620.256 -17620.256 338.56761 338.56761 44197.347 44197.347 -1437.9777 -1437.9777 Loop time of 35.3914 on 1 procs for 1000 steps with 4000 atoms Performance: 2.441 ns/day, 9.831 hours/ns, 28.255 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.637 | 34.637 | 34.637 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22282 | 0.22282 | 0.22282 | 0.0 | 0.63 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.47038 | 0.47038 | 0.47038 | 0.0 | 1.33 Other | | 0.06122 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668880 ave 668880 max 668880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668880 Ave neighs/atom = 167.22 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17445.246 -17445.246 -17620.256 -17620.256 338.56761 338.56761 44197.347 44197.347 -1437.9777 -1437.9777 4000 -17449.316 -17449.316 -17625.545 -17625.545 340.92871 340.92871 44115.946 44115.946 984.34675 984.34675 Loop time of 35.362 on 1 procs for 1000 steps with 4000 atoms Performance: 2.443 ns/day, 9.823 hours/ns, 28.279 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.769 | 34.769 | 34.769 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092901 | 0.092901 | 0.092901 | 0.0 | 0.26 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.45909 | 0.45909 | 0.45909 | 0.0 | 1.30 Other | | 0.04106 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 666724 ave 666724 max 666724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 666724 Ave neighs/atom = 166.681 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17449.316 -17449.316 -17625.545 -17625.545 340.92871 340.92871 44115.946 44115.946 984.34675 984.34675 5000 -17447.255 -17447.255 -17618.938 -17618.938 332.13162 332.13162 44167.434 44167.434 -420.92278 -420.92278 Loop time of 35.6489 on 1 procs for 1000 steps with 4000 atoms Performance: 2.424 ns/day, 9.902 hours/ns, 28.051 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.915 | 34.915 | 34.915 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20348 | 0.20348 | 0.20348 | 0.0 | 0.57 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46981 | 0.46981 | 0.46981 | 0.0 | 1.32 Other | | 0.06104 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669382 ave 669382 max 669382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669382 Ave neighs/atom = 167.345 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.891830017084, Press = 570.636505582312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17447.255 -17447.255 -17618.938 -17618.938 332.13162 332.13162 44167.434 44167.434 -420.92278 -420.92278 6000 -17448.793 -17448.793 -17618.507 -17618.507 328.32367 328.32367 44136.912 44136.912 719.06155 719.06155 Loop time of 35.928 on 1 procs for 1000 steps with 4000 atoms Performance: 2.405 ns/day, 9.980 hours/ns, 27.833 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.329 | 35.329 | 35.329 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073389 | 0.073389 | 0.073389 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42465 | 0.42465 | 0.42465 | 0.0 | 1.18 Other | | 0.1012 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 667298 ave 667298 max 667298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 667298 Ave neighs/atom = 166.825 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.705158938044, Press = -4.37851955039492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17448.793 -17448.793 -17618.507 -17618.507 328.32367 328.32367 44136.912 44136.912 719.06155 719.06155 7000 -17449.527 -17449.527 -17620.114 -17620.114 330.01167 330.01167 44156.37 44156.37 -28.173744 -28.173744 Loop time of 37.0596 on 1 procs for 1000 steps with 4000 atoms Performance: 2.331 ns/day, 10.294 hours/ns, 26.984 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.417 | 36.417 | 36.417 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13497 | 0.13497 | 0.13497 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.4664 | 0.4664 | 0.4664 | 0.0 | 1.26 Other | | 0.04132 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 667814 ave 667814 max 667814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 667814 Ave neighs/atom = 166.953 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.313870577781, Press = 47.1297338948575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17449.527 -17449.527 -17620.114 -17620.114 330.01167 330.01167 44156.37 44156.37 -28.173744 -28.173744 8000 -17447.1 -17447.1 -17618.54 -17618.54 331.66348 331.66348 44185.399 44185.399 -1027.6275 -1027.6275 Loop time of 36.3962 on 1 procs for 1000 steps with 4000 atoms Performance: 2.374 ns/day, 10.110 hours/ns, 27.475 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.854 | 35.854 | 35.854 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08356 | 0.08356 | 0.08356 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41655 | 0.41655 | 0.41655 | 0.0 | 1.14 Other | | 0.04158 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668202 ave 668202 max 668202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668202 Ave neighs/atom = 167.05 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.941291956662, Press = -12.2357894815744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17447.1 -17447.1 -17618.54 -17618.54 331.66348 331.66348 44185.399 44185.399 -1027.6275 -1027.6275 9000 -17451.459 -17451.459 -17622.791 -17622.791 331.45235 331.45235 44114.075 44114.075 1219.3741 1219.3741 Loop time of 36.3647 on 1 procs for 1000 steps with 4000 atoms Performance: 2.376 ns/day, 10.101 hours/ns, 27.499 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.534 | 35.534 | 35.534 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19357 | 0.19357 | 0.19357 | 0.0 | 0.53 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.57594 | 0.57594 | 0.57594 | 0.0 | 1.58 Other | | 0.06142 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 666778 ave 666778 max 666778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 666778 Ave neighs/atom = 166.695 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.296707034653, Press = 19.2257574540405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17451.459 -17451.459 -17622.791 -17622.791 331.45235 331.45235 44114.075 44114.075 1219.3741 1219.3741 10000 -17448.998 -17448.998 -17619.934 -17619.934 330.68871 330.68871 44172.337 44172.337 -662.31141 -662.31141 Loop time of 35.854 on 1 procs for 1000 steps with 4000 atoms Performance: 2.410 ns/day, 9.959 hours/ns, 27.891 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.315 | 35.315 | 35.315 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13346 | 0.13346 | 0.13346 | 0.0 | 0.37 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.34469 | 0.34469 | 0.34469 | 0.0 | 0.96 Other | | 0.0612 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668842 ave 668842 max 668842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668842 Ave neighs/atom = 167.21 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.233090135857, Press = 4.78786544232049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17448.998 -17448.998 -17619.934 -17619.934 330.68871 330.68871 44172.337 44172.337 -662.31141 -662.31141 11000 -17447.805 -17447.805 -17622.759 -17622.759 338.46084 338.46084 44132.532 44132.532 640.97061 640.97061 Loop time of 35.0597 on 1 procs for 1000 steps with 4000 atoms Performance: 2.464 ns/day, 9.739 hours/ns, 28.523 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.289 | 34.289 | 34.289 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23363 | 0.23363 | 0.23363 | 0.0 | 0.67 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47552 | 0.47552 | 0.47552 | 0.0 | 1.36 Other | | 0.06126 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 667884 ave 667884 max 667884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 667884 Ave neighs/atom = 166.971 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.107361705312, Press = 5.50205060045886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17447.805 -17447.805 -17622.759 -17622.759 338.46084 338.46084 44132.532 44132.532 640.97061 640.97061 12000 -17445.83 -17445.83 -17621.071 -17621.071 339.01498 339.01498 44200.832 44200.832 -1739.6507 -1739.6507 Loop time of 33.6757 on 1 procs for 1000 steps with 4000 atoms Performance: 2.566 ns/day, 9.354 hours/ns, 29.695 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.894 | 32.894 | 32.894 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16432 | 0.16432 | 0.16432 | 0.0 | 0.49 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.55633 | 0.55633 | 0.55633 | 0.0 | 1.65 Other | | 0.06145 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668572 ave 668572 max 668572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668572 Ave neighs/atom = 167.143 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.922342215534, Press = 6.20242985860854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17445.83 -17445.83 -17621.071 -17621.071 339.01498 339.01498 44200.832 44200.832 -1739.6507 -1739.6507 13000 -17447.189 -17447.189 -17621.038 -17621.038 336.32221 336.32221 44059.98 44059.98 3525.2718 3525.2718 Loop time of 35.4384 on 1 procs for 1000 steps with 4000 atoms Performance: 2.438 ns/day, 9.844 hours/ns, 28.218 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.757 | 34.757 | 34.757 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17379 | 0.17379 | 0.17379 | 0.0 | 0.49 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.446 | 0.446 | 0.446 | 0.0 | 1.26 Other | | 0.0614 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 666832 ave 666832 max 666832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 666832 Ave neighs/atom = 166.708 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.961006851191, Press = -5.93867988581032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17447.189 -17447.189 -17621.038 -17621.038 336.32221 336.32221 44059.98 44059.98 3525.2718 3525.2718 14000 -17450.719 -17450.719 -17620.262 -17620.262 327.99304 327.99304 44183.153 44183.153 -1104.1095 -1104.1095 Loop time of 36.2508 on 1 procs for 1000 steps with 4000 atoms Performance: 2.383 ns/day, 10.070 hours/ns, 27.586 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.328 | 35.328 | 35.328 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25449 | 0.25449 | 0.25449 | 0.0 | 0.70 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.62688 | 0.62688 | 0.62688 | 0.0 | 1.73 Other | | 0.04147 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670604 ave 670604 max 670604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670604 Ave neighs/atom = 167.651 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.110276775151, Press = 13.0688601336756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17450.719 -17450.719 -17620.262 -17620.262 327.99304 327.99304 44183.153 44183.153 -1104.1095 -1104.1095 15000 -17453.209 -17453.209 -17623.813 -17623.813 330.04558 330.04558 44130.017 44130.017 470.18985 470.18985 Loop time of 35.9024 on 1 procs for 1000 steps with 4000 atoms Performance: 2.407 ns/day, 9.973 hours/ns, 27.853 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.263 | 35.263 | 35.263 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17412 | 0.17412 | 0.17412 | 0.0 | 0.48 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4441 | 0.4441 | 0.4441 | 0.0 | 1.24 Other | | 0.02126 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 667102 ave 667102 max 667102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 667102 Ave neighs/atom = 166.775 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.093403860284, Press = -0.537402732645678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17453.209 -17453.209 -17623.813 -17623.813 330.04558 330.04558 44130.017 44130.017 470.18985 470.18985 16000 -17447.651 -17447.651 -17618.294 -17618.294 330.11998 330.11998 44165.957 44165.957 -248.47064 -248.47064 Loop time of 38.7798 on 1 procs for 1000 steps with 4000 atoms Performance: 2.228 ns/day, 10.772 hours/ns, 25.787 timesteps/s 32.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.08 | 38.08 | 38.08 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1736 | 0.1736 | 0.1736 | 0.0 | 0.45 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.47543 | 0.47543 | 0.47543 | 0.0 | 1.23 Other | | 0.05116 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668770 ave 668770 max 668770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668770 Ave neighs/atom = 167.192 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.111222274628, Press = 6.95390746619356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17447.651 -17447.651 -17618.294 -17618.294 330.11998 330.11998 44165.957 44165.957 -248.47064 -248.47064 17000 -17449.243 -17449.243 -17621.468 -17621.468 333.1809 333.1809 44155.624 44155.624 -134.73901 -134.73901 Loop time of 40.2194 on 1 procs for 1000 steps with 4000 atoms Performance: 2.148 ns/day, 11.172 hours/ns, 24.864 timesteps/s 31.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.363 | 39.363 | 39.363 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25969 | 0.25969 | 0.25969 | 0.0 | 0.65 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.55473 | 0.55473 | 0.55473 | 0.0 | 1.38 Other | | 0.04156 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 667134 ave 667134 max 667134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 667134 Ave neighs/atom = 166.784 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.154099450841, Press = 0.516265449929142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17449.243 -17449.243 -17621.468 -17621.468 333.1809 333.1809 44155.624 44155.624 -134.73901 -134.73901 18000 -17446.979 -17446.979 -17622.109 -17622.109 338.8016 338.8016 44145.173 44145.173 189.05071 189.05071 Loop time of 39.783 on 1 procs for 1000 steps with 4000 atoms Performance: 2.172 ns/day, 11.051 hours/ns, 25.136 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.152 | 39.152 | 39.152 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21408 | 0.21408 | 0.21408 | 0.0 | 0.54 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35541 | 0.35541 | 0.35541 | 0.0 | 0.89 Other | | 0.06115 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 667628 ave 667628 max 667628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 667628 Ave neighs/atom = 166.907 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.21242671379, Press = 5.35333211890048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17446.979 -17446.979 -17622.109 -17622.109 338.8016 338.8016 44145.173 44145.173 189.05071 189.05071 19000 -17441.737 -17441.737 -17617.295 -17617.295 339.62965 339.62965 44213.204 44213.204 -1798.6344 -1798.6344 Loop time of 39.0219 on 1 procs for 1000 steps with 4000 atoms Performance: 2.214 ns/day, 10.839 hours/ns, 25.627 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.23 | 38.23 | 38.23 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20081 | 0.20081 | 0.20081 | 0.0 | 0.51 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.53011 | 0.53011 | 0.53011 | 0.0 | 1.36 Other | | 0.06121 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 667978 ave 667978 max 667978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 667978 Ave neighs/atom = 166.994 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.234313160934, Press = -1.55307365211416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17441.737 -17441.737 -17617.295 -17617.295 339.62965 339.62965 44213.204 44213.204 -1798.6344 -1798.6344 20000 -17450.507 -17450.507 -17624.288 -17624.288 336.19169 336.19169 44055.249 44055.249 3310.2617 3310.2617 Loop time of 38.6815 on 1 procs for 1000 steps with 4000 atoms Performance: 2.234 ns/day, 10.745 hours/ns, 25.852 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.952 | 37.952 | 37.952 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20188 | 0.20188 | 0.20188 | 0.0 | 0.52 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.48659 | 0.48659 | 0.48659 | 0.0 | 1.26 Other | | 0.04131 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 665986 ave 665986 max 665986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665986 Ave neighs/atom = 166.496 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.350866497588, Press = 6.03695616107758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17450.507 -17450.507 -17624.288 -17624.288 336.19169 336.19169 44055.249 44055.249 3310.2617 3310.2617 21000 -17443.342 -17443.342 -17618.324 -17618.324 338.51372 338.51372 44212.872 44212.872 -1855.8012 -1855.8012 Loop time of 38.5778 on 1 procs for 1000 steps with 4000 atoms Performance: 2.240 ns/day, 10.716 hours/ns, 25.922 timesteps/s 32.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.998 | 37.998 | 37.998 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11317 | 0.11317 | 0.11317 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40529 | 0.40529 | 0.40529 | 0.0 | 1.05 Other | | 0.06119 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670896 ave 670896 max 670896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670896 Ave neighs/atom = 167.724 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.413460950663, Press = 2.22745484905985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17443.342 -17443.342 -17618.324 -17618.324 338.51372 338.51372 44212.872 44212.872 -1855.8012 -1855.8012 22000 -17450.099 -17450.099 -17622.807 -17622.807 334.11536 334.11536 44104.872 44104.872 1625.5033 1625.5033 Loop time of 38.1519 on 1 procs for 1000 steps with 4000 atoms Performance: 2.265 ns/day, 10.598 hours/ns, 26.211 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.45 | 37.45 | 37.45 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17385 | 0.17385 | 0.17385 | 0.0 | 0.46 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38677 | 0.38677 | 0.38677 | 0.0 | 1.01 Other | | 0.1414 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 666216 ave 666216 max 666216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 666216 Ave neighs/atom = 166.554 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.323695282536, Press = 2.6666122321252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17450.099 -17450.099 -17622.807 -17622.807 334.11536 334.11536 44104.872 44104.872 1625.5033 1625.5033 23000 -17449.797 -17449.797 -17622.772 -17622.772 334.63101 334.63101 44192.469 44192.469 -1700.0707 -1700.0707 Loop time of 38.1322 on 1 procs for 1000 steps with 4000 atoms Performance: 2.266 ns/day, 10.592 hours/ns, 26.225 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.552 | 37.552 | 37.552 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093525 | 0.093525 | 0.093525 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40497 | 0.40497 | 0.40497 | 0.0 | 1.06 Other | | 0.08137 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669456 ave 669456 max 669456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669456 Ave neighs/atom = 167.364 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.310082360513, Press = 2.82913636449261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17449.797 -17449.797 -17622.772 -17622.772 334.63101 334.63101 44192.469 44192.469 -1700.0707 -1700.0707 24000 -17443.607 -17443.607 -17618.112 -17618.112 337.5919 337.5919 44110.587 44110.587 1955.9748 1955.9748 Loop time of 38.2696 on 1 procs for 1000 steps with 4000 atoms Performance: 2.258 ns/day, 10.630 hours/ns, 26.130 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.669 | 37.669 | 37.669 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17406 | 0.17406 | 0.17406 | 0.0 | 0.45 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36525 | 0.36525 | 0.36525 | 0.0 | 0.95 Other | | 0.06147 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 667432 ave 667432 max 667432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 667432 Ave neighs/atom = 166.858 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.218803423928, Press = 0.693578326182864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17443.607 -17443.607 -17618.112 -17618.112 337.5919 337.5919 44110.587 44110.587 1955.9748 1955.9748 25000 -17452.648 -17452.648 -17623.092 -17623.092 329.73546 329.73546 44180.573 44180.573 -1388.7729 -1388.7729 Loop time of 38.3713 on 1 procs for 1000 steps with 4000 atoms Performance: 2.252 ns/day, 10.659 hours/ns, 26.061 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.632 | 37.632 | 37.632 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19159 | 0.19159 | 0.19159 | 0.0 | 0.50 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.5066 | 0.5066 | 0.5066 | 0.0 | 1.32 Other | | 0.04129 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668472 ave 668472 max 668472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668472 Ave neighs/atom = 167.118 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.270870911341, Press = 4.93348421712915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17452.648 -17452.648 -17623.092 -17623.092 329.73546 329.73546 44180.573 44180.573 -1388.7729 -1388.7729 26000 -17454.582 -17454.582 -17624.065 -17624.065 327.8756 327.8756 44135.778 44135.778 162.9751 162.9751 Loop time of 38.098 on 1 procs for 1000 steps with 4000 atoms Performance: 2.268 ns/day, 10.583 hours/ns, 26.248 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.417 | 37.417 | 37.417 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17376 | 0.17376 | 0.17376 | 0.0 | 0.46 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.44581 | 0.44581 | 0.44581 | 0.0 | 1.17 Other | | 0.06102 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 667184 ave 667184 max 667184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 667184 Ave neighs/atom = 166.796 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.230323986685, Press = -1.16393687382829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17454.582 -17454.582 -17624.065 -17624.065 327.8756 327.8756 44135.778 44135.778 162.9751 162.9751 27000 -17448.805 -17448.805 -17619.842 -17619.842 330.88298 330.88298 44141.096 44141.096 522.71698 522.71698 Loop time of 38.115 on 1 procs for 1000 steps with 4000 atoms Performance: 2.267 ns/day, 10.587 hours/ns, 26.236 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.153 | 37.153 | 37.153 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13367 | 0.13367 | 0.13367 | 0.0 | 0.35 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.68649 | 0.68649 | 0.68649 | 0.0 | 1.80 Other | | 0.1415 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668658 ave 668658 max 668658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668658 Ave neighs/atom = 167.165 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.185539363414, Press = 3.74462995682705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17448.805 -17448.805 -17619.842 -17619.842 330.88298 330.88298 44141.096 44141.096 522.71698 522.71698 28000 -17447.532 -17447.532 -17619.526 -17619.526 332.73322 332.73322 44181.951 44181.951 -994.45404 -994.45404 Loop time of 38.2376 on 1 procs for 1000 steps with 4000 atoms Performance: 2.260 ns/day, 10.622 hours/ns, 26.152 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.556 | 37.556 | 37.556 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15409 | 0.15409 | 0.15409 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.46552 | 0.46552 | 0.46552 | 0.0 | 1.22 Other | | 0.06174 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668168 ave 668168 max 668168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668168 Ave neighs/atom = 167.042 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.149526083184, Press = 0.84229412382132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17447.532 -17447.532 -17619.526 -17619.526 332.73322 332.73322 44181.951 44181.951 -994.45404 -994.45404 29000 -17447.867 -17447.867 -17624.124 -17624.124 340.98219 340.98219 44126.758 44126.758 720.20813 720.20813 Loop time of 38.4579 on 1 procs for 1000 steps with 4000 atoms Performance: 2.247 ns/day, 10.683 hours/ns, 26.002 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.775 | 37.775 | 37.775 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19432 | 0.19432 | 0.19432 | 0.0 | 0.51 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46707 | 0.46707 | 0.46707 | 0.0 | 1.21 Other | | 0.02139 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 666872 ave 666872 max 666872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 666872 Ave neighs/atom = 166.718 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.231044005478, Press = 1.96846500266482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17447.867 -17447.867 -17624.124 -17624.124 340.98219 340.98219 44126.758 44126.758 720.20813 720.20813 30000 -17447.994 -17447.994 -17619.363 -17619.363 331.52393 331.52393 44175.667 44175.667 -774.33382 -774.33382 Loop time of 37.306 on 1 procs for 1000 steps with 4000 atoms Performance: 2.316 ns/day, 10.363 hours/ns, 26.805 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.697 | 36.697 | 36.697 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14249 | 0.14249 | 0.14249 | 0.0 | 0.38 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40555 | 0.40555 | 0.40555 | 0.0 | 1.09 Other | | 0.06124 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669198 ave 669198 max 669198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669198 Ave neighs/atom = 167.299 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.265242577287, Press = 2.02348136360434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17447.994 -17447.994 -17619.363 -17619.363 331.52393 331.52393 44175.667 44175.667 -774.33382 -774.33382 31000 -17449.084 -17449.084 -17619.595 -17619.595 329.866 329.866 44108.295 44108.295 1717.7075 1717.7075 Loop time of 36.2958 on 1 procs for 1000 steps with 4000 atoms Performance: 2.380 ns/day, 10.082 hours/ns, 27.551 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.596 | 35.596 | 35.596 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15342 | 0.15342 | 0.15342 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46496 | 0.46496 | 0.46496 | 0.0 | 1.28 Other | | 0.08154 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 666958 ave 666958 max 666958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 666958 Ave neighs/atom = 166.739 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.350709458992, Press = 1.25204789690372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17449.084 -17449.084 -17619.595 -17619.595 329.866 329.866 44108.295 44108.295 1717.7075 1717.7075 32000 -17445.182 -17445.182 -17616.189 -17616.189 330.82475 330.82475 44207.477 44207.477 -1613.4591 -1613.4591 Loop time of 34.2452 on 1 procs for 1000 steps with 4000 atoms Performance: 2.523 ns/day, 9.513 hours/ns, 29.201 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.539 | 33.539 | 33.539 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12372 | 0.12372 | 0.12372 | 0.0 | 0.36 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.5208 | 0.5208 | 0.5208 | 0.0 | 1.52 Other | | 0.06196 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669278 ave 669278 max 669278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669278 Ave neighs/atom = 167.32 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.368656379798, Press = 3.40295358048405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17445.182 -17445.182 -17616.189 -17616.189 330.82475 330.82475 44207.477 44207.477 -1613.4591 -1613.4591 33000 -17453.659 -17453.659 -17624.533 -17624.533 330.56706 330.56706 44110.783 44110.783 1090.9297 1090.9297 Loop time of 33.4883 on 1 procs for 1000 steps with 4000 atoms Performance: 2.580 ns/day, 9.302 hours/ns, 29.861 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.742 | 32.742 | 32.742 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22916 | 0.22916 | 0.22916 | 0.0 | 0.68 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.49635 | 0.49635 | 0.49635 | 0.0 | 1.48 Other | | 0.02099 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 666290 ave 666290 max 666290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 666290 Ave neighs/atom = 166.572 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.361851890649, Press = -0.874184701052162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17453.659 -17453.659 -17624.533 -17624.533 330.56706 330.56706 44110.783 44110.783 1090.9297 1090.9297 34000 -17448.832 -17448.832 -17619.558 -17619.558 330.2812 330.2812 44158.92 44158.92 -195.28696 -195.28696 Loop time of 35.5992 on 1 procs for 1000 steps with 4000 atoms Performance: 2.427 ns/day, 9.889 hours/ns, 28.091 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.029 | 35.029 | 35.029 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18384 | 0.18384 | 0.18384 | 0.0 | 0.52 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.3446 | 0.3446 | 0.3446 | 0.0 | 0.97 Other | | 0.04136 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669318 ave 669318 max 669318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669318 Ave neighs/atom = 167.329 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.28255158908, Press = 2.58517888782463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17448.832 -17448.832 -17619.558 -17619.558 330.2812 330.2812 44158.92 44158.92 -195.28696 -195.28696 35000 -17454.032 -17454.032 -17623.158 -17623.158 327.18442 327.18442 44139.293 44139.293 202.9599 202.9599 Loop time of 34.2123 on 1 procs for 1000 steps with 4000 atoms Performance: 2.525 ns/day, 9.503 hours/ns, 29.229 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.621 | 33.621 | 33.621 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15201 | 0.15201 | 0.15201 | 0.0 | 0.44 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.37698 | 0.37698 | 0.37698 | 0.0 | 1.10 Other | | 0.06204 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 667542 ave 667542 max 667542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 667542 Ave neighs/atom = 166.886 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.250052702098, Press = 0.452874731481487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17454.032 -17454.032 -17623.158 -17623.158 327.18442 327.18442 44139.293 44139.293 202.9599 202.9599 36000 -17446.384 -17446.384 -17617.236 -17617.236 330.52389 330.52389 44137.016 44137.016 872.64487 872.64487 Loop time of 33.5825 on 1 procs for 1000 steps with 4000 atoms Performance: 2.573 ns/day, 9.328 hours/ns, 29.777 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.826 | 32.826 | 32.826 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16699 | 0.16699 | 0.16699 | 0.0 | 0.50 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.51235 | 0.51235 | 0.51235 | 0.0 | 1.53 Other | | 0.07685 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668688 ave 668688 max 668688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668688 Ave neighs/atom = 167.172 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.219664434581, Press = 2.35347964456043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17446.384 -17446.384 -17617.236 -17617.236 330.52389 330.52389 44137.016 44137.016 872.64487 872.64487 37000 -17447.647 -17447.647 -17619.309 -17619.309 332.09191 332.09191 44212.512 44212.512 -2168.4631 -2168.4631 Loop time of 33.2109 on 1 procs for 1000 steps with 4000 atoms Performance: 2.602 ns/day, 9.225 hours/ns, 30.111 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.406 | 32.406 | 32.406 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18597 | 0.18597 | 0.18597 | 0.0 | 0.56 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.49774 | 0.49774 | 0.49774 | 0.0 | 1.50 Other | | 0.1216 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 667936 ave 667936 max 667936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 667936 Ave neighs/atom = 166.984 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.165300082017, Press = 0.389457151566318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17447.647 -17447.647 -17619.309 -17619.309 332.09191 332.09191 44212.512 44212.512 -2168.4631 -2168.4631 38000 -17446.507 -17446.507 -17620.579 -17620.579 336.75443 336.75443 44029.298 44029.298 4673.9871 4673.9871 Loop time of 32.8704 on 1 procs for 1000 steps with 4000 atoms Performance: 2.629 ns/day, 9.131 hours/ns, 30.423 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.071 | 32.071 | 32.071 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13318 | 0.13318 | 0.13318 | 0.0 | 0.41 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.56504 | 0.56504 | 0.56504 | 0.0 | 1.72 Other | | 0.1013 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 665842 ave 665842 max 665842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665842 Ave neighs/atom = 166.46 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.135716350588, Press = 1.39774950468013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17446.507 -17446.507 -17620.579 -17620.579 336.75443 336.75443 44029.298 44029.298 4673.9871 4673.9871 39000 -17448.69 -17448.69 -17620.471 -17620.471 332.32201 332.32201 44184.566 44184.566 -1170.7448 -1170.7448 Loop time of 33.6254 on 1 procs for 1000 steps with 4000 atoms Performance: 2.569 ns/day, 9.340 hours/ns, 29.739 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.078 | 33.078 | 33.078 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093096 | 0.093096 | 0.093096 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.4128 | 0.4128 | 0.4128 | 0.0 | 1.23 Other | | 0.04128 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670750 ave 670750 max 670750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670750 Ave neighs/atom = 167.688 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.195278708335, Press = 1.8857177537347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17448.69 -17448.69 -17620.471 -17620.471 332.32201 332.32201 44184.566 44184.566 -1170.7448 -1170.7448 40000 -17448.153 -17448.153 -17621.285 -17621.285 334.93565 334.93565 44141.109 44141.109 371.33013 371.33013 Loop time of 32.8113 on 1 procs for 1000 steps with 4000 atoms Performance: 2.633 ns/day, 9.114 hours/ns, 30.477 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.243 | 32.243 | 32.243 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19352 | 0.19352 | 0.19352 | 0.0 | 0.59 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31359 | 0.31359 | 0.31359 | 0.0 | 0.96 Other | | 0.06105 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 667176 ave 667176 max 667176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 667176 Ave neighs/atom = 166.794 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.178165295984, Press = 0.888686134579934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17448.153 -17448.153 -17621.285 -17621.285 334.93565 334.93565 44141.109 44141.109 371.33013 371.33013 41000 -17446.074 -17446.074 -17619.21 -17619.21 334.94296 334.94296 44167.977 44167.977 -377.13061 -377.13061 Loop time of 32.8937 on 1 procs for 1000 steps with 4000 atoms Performance: 2.627 ns/day, 9.137 hours/ns, 30.401 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.318 | 32.318 | 32.318 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10306 | 0.10306 | 0.10306 | 0.0 | 0.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36505 | 0.36505 | 0.36505 | 0.0 | 1.11 Other | | 0.1072 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668290 ave 668290 max 668290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668290 Ave neighs/atom = 167.072 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.24795210828, Press = 2.23351889361761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17446.074 -17446.074 -17619.21 -17619.21 334.94296 334.94296 44167.977 44167.977 -377.13061 -377.13061 42000 -17449.25 -17449.25 -17621.096 -17621.096 332.4464 332.4464 44144.914 44144.914 227.21233 227.21233 Loop time of 30.4801 on 1 procs for 1000 steps with 4000 atoms Performance: 2.835 ns/day, 8.467 hours/ns, 32.808 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.919 | 29.919 | 29.919 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1334 | 0.1334 | 0.1334 | 0.0 | 0.44 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.34651 | 0.34651 | 0.34651 | 0.0 | 1.14 Other | | 0.08135 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 667554 ave 667554 max 667554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 667554 Ave neighs/atom = 166.888 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.267917095168, Press = -0.342236833667065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17449.25 -17449.25 -17621.096 -17621.096 332.4464 332.4464 44144.914 44144.914 227.21233 227.21233 43000 -17453.793 -17453.793 -17625.423 -17625.423 332.02917 332.02917 44125.889 44125.889 463.56312 463.56312 Loop time of 28.8454 on 1 procs for 1000 steps with 4000 atoms Performance: 2.995 ns/day, 8.013 hours/ns, 34.668 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.31 | 28.31 | 28.31 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072158 | 0.072158 | 0.072158 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44183 | 0.44183 | 0.44183 | 0.0 | 1.53 Other | | 0.02097 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668136 ave 668136 max 668136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668136 Ave neighs/atom = 167.034 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.274350859544, Press = 3.91703463981751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17453.793 -17453.793 -17625.423 -17625.423 332.02917 332.02917 44125.889 44125.889 463.56312 463.56312 44000 -17447.352 -17447.352 -17621.397 -17621.397 336.70062 336.70062 44190.394 44190.394 -1439.0149 -1439.0149 Loop time of 29.519 on 1 procs for 1000 steps with 4000 atoms Performance: 2.927 ns/day, 8.200 hours/ns, 33.877 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.899 | 28.899 | 28.899 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2737 | 0.2737 | 0.2737 | 0.0 | 0.93 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28506 | 0.28506 | 0.28506 | 0.0 | 0.97 Other | | 0.0613 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669156 ave 669156 max 669156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669156 Ave neighs/atom = 167.289 Neighbor list builds = 0 Dangerous builds = 0 if "${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 44151.8237517538 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0