# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.5240105092525478*${_u_distance} variable latticeconst_converted equal 3.5240105092525478*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52401050925255 Lattice spacing in x,y,z = 3.52401 3.52401 3.52401 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2401 35.2401 35.2401) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000448942 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_TehranchiCurtin_2010_NiH__MO_535504325462_003 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 43763.4533550221 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43763.4533550221/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43763.4533550221/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43763.4533550221/(1*1*${_u_distance}) variable V0_metal equal 43763.4533550221/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43763.4533550221*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43763.4533550221 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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 -17939.369 -17939.369 -18111.578 -18111.578 333.15 333.15 43763.453 43763.453 4203.0445 4203.0445 1000 -17749.62 -17749.62 -17926.951 -17926.951 343.05839 343.05839 44380.092 44380.092 -2089.3458 -2089.3458 Loop time of 34.6722 on 1 procs for 1000 steps with 4000 atoms Performance: 2.492 ns/day, 9.631 hours/ns, 28.842 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 | 34.008 | 34.008 | 34.008 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21404 | 0.21404 | 0.21404 | 0.0 | 0.62 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.40914 | 0.40914 | 0.40914 | 0.0 | 1.18 Other | | 0.04119 | | | 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: 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17749.62 -17749.62 -17926.951 -17926.951 343.05839 343.05839 44380.092 44380.092 -2089.3458 -2089.3458 2000 -17764.848 -17764.848 -17932.124 -17932.124 323.60727 323.60727 44289.812 44289.812 631.84467 631.84467 Loop time of 34.3631 on 1 procs for 1000 steps with 4000 atoms Performance: 2.514 ns/day, 9.545 hours/ns, 29.101 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.789 | 33.789 | 33.789 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052661 | 0.052661 | 0.052661 | 0.0 | 0.15 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.49992 | 0.49992 | 0.49992 | 0.0 | 1.45 Other | | 0.02112 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693102 ave 693102 max 693102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693102 Ave neighs/atom = 173.275 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17764.848 -17764.848 -17932.124 -17932.124 323.60727 323.60727 44289.812 44289.812 631.84467 631.84467 3000 -17758.683 -17758.683 -17935.209 -17935.209 341.50105 341.50105 44284.791 44284.791 717.23318 717.23318 Loop time of 35.8698 on 1 procs for 1000 steps with 4000 atoms Performance: 2.409 ns/day, 9.964 hours/ns, 27.879 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.087 | 35.087 | 35.087 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1932 | 0.1932 | 0.1932 | 0.0 | 0.54 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.50801 | 0.50801 | 0.50801 | 0.0 | 1.42 Other | | 0.08149 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694862 ave 694862 max 694862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694862 Ave neighs/atom = 173.715 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17758.683 -17758.683 -17935.209 -17935.209 341.50105 341.50105 44284.791 44284.791 717.23318 717.23318 4000 -17761.97 -17761.97 -17933.586 -17933.586 332.00322 332.00322 44353.208 44353.208 -1903.3036 -1903.3036 Loop time of 33.9339 on 1 procs for 1000 steps with 4000 atoms Performance: 2.546 ns/day, 9.426 hours/ns, 29.469 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.209 | 33.209 | 33.209 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13303 | 0.13303 | 0.13303 | 0.0 | 0.39 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.50026 | 0.50026 | 0.50026 | 0.0 | 1.47 Other | | 0.09139 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694778 ave 694778 max 694778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694778 Ave neighs/atom = 173.695 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17761.97 -17761.97 -17933.586 -17933.586 332.00322 332.00322 44353.208 44353.208 -1903.3036 -1903.3036 5000 -17761.015 -17761.015 -17933.632 -17933.632 333.93893 333.93893 44296.211 44296.211 380.99182 380.99182 Loop time of 31.6378 on 1 procs for 1000 steps with 4000 atoms Performance: 2.731 ns/day, 8.788 hours/ns, 31.608 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.165 | 31.165 | 31.165 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1328 | 0.1328 | 0.1328 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25912 | 0.25912 | 0.25912 | 0.0 | 0.82 Other | | 0.08122 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694110 ave 694110 max 694110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694110 Ave neighs/atom = 173.528 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 336.367551442981, Press = 556.486875971665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17761.015 -17761.015 -17933.632 -17933.632 333.93893 333.93893 44296.211 44296.211 380.99182 380.99182 6000 -17759 -17759 -17932.237 -17932.237 335.13829 335.13829 44299.634 44299.634 390.70463 390.70463 Loop time of 33.1281 on 1 procs for 1000 steps with 4000 atoms Performance: 2.608 ns/day, 9.202 hours/ns, 30.186 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.561 | 32.561 | 32.561 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11279 | 0.11279 | 0.11279 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.39356 | 0.39356 | 0.39356 | 0.0 | 1.19 Other | | 0.06124 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694744 ave 694744 max 694744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694744 Ave neighs/atom = 173.686 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.702374393478, Press = -15.0366173012503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17759 -17759 -17932.237 -17932.237 335.13829 335.13829 44299.634 44299.634 390.70463 390.70463 7000 -17762.471 -17762.471 -17937.648 -17937.648 338.89226 338.89226 44342.265 44342.265 -1751.1673 -1751.1673 Loop time of 32.7752 on 1 procs for 1000 steps with 4000 atoms Performance: 2.636 ns/day, 9.104 hours/ns, 30.511 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.156 | 32.156 | 32.156 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15336 | 0.15336 | 0.15336 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41908 | 0.41908 | 0.41908 | 0.0 | 1.28 Other | | 0.04714 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694408 ave 694408 max 694408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694408 Ave neighs/atom = 173.602 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.236302637247, Press = 35.2825872570261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17762.471 -17762.471 -17937.648 -17937.648 338.89226 338.89226 44342.265 44342.265 -1751.1673 -1751.1673 8000 -17760.235 -17760.235 -17931.792 -17931.792 331.88941 331.88941 44242.477 44242.477 2696.3624 2696.3624 Loop time of 31.599 on 1 procs for 1000 steps with 4000 atoms Performance: 2.734 ns/day, 8.778 hours/ns, 31.647 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.072 | 31.072 | 31.072 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11257 | 0.11257 | 0.11257 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32342 | 0.32342 | 0.32342 | 0.0 | 1.02 Other | | 0.09122 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694428 ave 694428 max 694428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694428 Ave neighs/atom = 173.607 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.833300937093, Press = 1.3094259673302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17760.235 -17760.235 -17931.792 -17931.792 331.88941 331.88941 44242.477 44242.477 2696.3624 2696.3624 9000 -17758.921 -17758.921 -17929.614 -17929.614 330.21818 330.21818 44347.713 44347.713 -1266.9669 -1266.9669 Loop time of 29.7128 on 1 procs for 1000 steps with 4000 atoms Performance: 2.908 ns/day, 8.254 hours/ns, 33.656 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.144 | 29.144 | 29.144 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092872 | 0.092872 | 0.092872 | 0.0 | 0.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43468 | 0.43468 | 0.43468 | 0.0 | 1.46 Other | | 0.04122 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695036 ave 695036 max 695036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695036 Ave neighs/atom = 173.759 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.264852105856, Press = 3.85820166316185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17758.921 -17758.921 -17929.614 -17929.614 330.21818 330.21818 44347.713 44347.713 -1266.9669 -1266.9669 10000 -17765.056 -17765.056 -17933.392 -17933.392 325.6578 325.6578 44281.192 44281.192 908.5954 908.5954 Loop time of 32.1614 on 1 procs for 1000 steps with 4000 atoms Performance: 2.686 ns/day, 8.934 hours/ns, 31.093 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.63 | 31.63 | 31.63 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092967 | 0.092967 | 0.092967 | 0.0 | 0.29 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.38714 | 0.38714 | 0.38714 | 0.0 | 1.20 Other | | 0.05143 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693754 ave 693754 max 693754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693754 Ave neighs/atom = 173.439 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.081731507653, Press = 9.35071218418584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17765.056 -17765.056 -17933.392 -17933.392 325.6578 325.6578 44281.192 44281.192 908.5954 908.5954 11000 -17757.697 -17757.697 -17931.777 -17931.777 336.76823 336.76823 44315.853 44315.853 -142.69176 -142.69176 Loop time of 32.0923 on 1 procs for 1000 steps with 4000 atoms Performance: 2.692 ns/day, 8.915 hours/ns, 31.160 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.591 | 31.591 | 31.591 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082615 | 0.082615 | 0.082615 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38353 | 0.38353 | 0.38353 | 0.0 | 1.20 Other | | 0.03531 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694496 ave 694496 max 694496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694496 Ave neighs/atom = 173.624 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.809559155785, Press = 1.13647818138322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17757.697 -17757.697 -17931.777 -17931.777 336.76823 336.76823 44315.853 44315.853 -142.69176 -142.69176 12000 -17761.764 -17761.764 -17932.851 -17932.851 330.98091 330.98091 44311.298 44311.298 -153.02611 -153.02611 Loop time of 32.2186 on 1 procs for 1000 steps with 4000 atoms Performance: 2.682 ns/day, 8.950 hours/ns, 31.038 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.541 | 31.541 | 31.541 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17258 | 0.17258 | 0.17258 | 0.0 | 0.54 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.464 | 0.464 | 0.464 | 0.0 | 1.44 Other | | 0.04138 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693930 ave 693930 max 693930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693930 Ave neighs/atom = 173.482 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.981117299213, Press = 5.18403573976605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17761.764 -17761.764 -17932.851 -17932.851 330.98091 330.98091 44311.298 44311.298 -153.02611 -153.02611 13000 -17759.785 -17759.785 -17929.839 -17929.839 328.98091 328.98091 44256.46 44256.46 2251.3233 2251.3233 Loop time of 32.9818 on 1 procs for 1000 steps with 4000 atoms Performance: 2.620 ns/day, 9.162 hours/ns, 30.320 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.312 | 32.312 | 32.312 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19269 | 0.19269 | 0.19269 | 0.0 | 0.58 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41621 | 0.41621 | 0.41621 | 0.0 | 1.26 Other | | 0.06103 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694358 ave 694358 max 694358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694358 Ave neighs/atom = 173.589 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.980301844265, Press = 1.78932204524135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17759.785 -17759.785 -17929.839 -17929.839 328.98091 328.98091 44256.46 44256.46 2251.3233 2251.3233 14000 -17757.183 -17757.183 -17932.458 -17932.458 339.08241 339.08241 44392.762 44392.762 -3127.4174 -3127.4174 Loop time of 31.3373 on 1 procs for 1000 steps with 4000 atoms Performance: 2.757 ns/day, 8.705 hours/ns, 31.911 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.824 | 30.824 | 30.824 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092768 | 0.092768 | 0.092768 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33889 | 0.33889 | 0.33889 | 0.0 | 1.08 Other | | 0.08133 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694500 ave 694500 max 694500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694500 Ave neighs/atom = 173.625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.270080550391, Press = -0.284747540747892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17757.183 -17757.183 -17932.458 -17932.458 339.08241 339.08241 44392.762 44392.762 -3127.4174 -3127.4174 15000 -17758.271 -17758.271 -17932.652 -17932.652 337.35348 337.35348 44280.421 44280.421 1134.3359 1134.3359 Loop time of 31.5023 on 1 procs for 1000 steps with 4000 atoms Performance: 2.743 ns/day, 8.751 hours/ns, 31.744 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.721 | 30.721 | 30.721 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.235 | 0.235 | 0.235 | 0.0 | 0.75 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.44442 | 0.44442 | 0.44442 | 0.0 | 1.41 Other | | 0.1015 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693212 ave 693212 max 693212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693212 Ave neighs/atom = 173.303 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.20644489487, Press = 7.58906311528271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17758.271 -17758.271 -17932.652 -17932.652 337.35348 337.35348 44280.421 44280.421 1134.3359 1134.3359 16000 -17766.4 -17766.4 -17938.83 -17938.83 333.57821 333.57821 44304.797 44304.797 -441.72156 -441.72156 Loop time of 32.4688 on 1 procs for 1000 steps with 4000 atoms Performance: 2.661 ns/day, 9.019 hours/ns, 30.799 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.74 | 31.74 | 31.74 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13284 | 0.13284 | 0.13284 | 0.0 | 0.41 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.53479 | 0.53479 | 0.53479 | 0.0 | 1.65 Other | | 0.06149 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694604 ave 694604 max 694604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694604 Ave neighs/atom = 173.651 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.11448444719, Press = -0.772362624365369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17766.4 -17766.4 -17938.83 -17938.83 333.57821 333.57821 44304.797 44304.797 -441.72156 -441.72156 17000 -17759.165 -17759.165 -17931.299 -17931.299 333.00454 333.00454 44321.376 44321.376 -315.5158 -315.5158 Loop time of 32.9393 on 1 procs for 1000 steps with 4000 atoms Performance: 2.623 ns/day, 9.150 hours/ns, 30.359 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.282 | 32.282 | 32.282 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11254 | 0.11254 | 0.11254 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.44399 | 0.44399 | 0.44399 | 0.0 | 1.35 Other | | 0.1013 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694840 ave 694840 max 694840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694840 Ave neighs/atom = 173.71 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.000686755495, Press = 4.28506949639845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17759.165 -17759.165 -17931.299 -17931.299 333.00454 333.00454 44321.376 44321.376 -315.5158 -315.5158 18000 -17766.937 -17766.937 -17935.521 -17935.521 326.13697 326.13697 44274.845 44274.845 923.03523 923.03523 Loop time of 31.842 on 1 procs for 1000 steps with 4000 atoms Performance: 2.713 ns/day, 8.845 hours/ns, 31.405 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.248 | 31.248 | 31.248 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13321 | 0.13321 | 0.13321 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4193 | 0.4193 | 0.4193 | 0.0 | 1.32 Other | | 0.04154 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694378 ave 694378 max 694378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694378 Ave neighs/atom = 173.595 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.886807822946, Press = 2.50694174998739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17766.937 -17766.937 -17935.521 -17935.521 326.13697 326.13697 44274.845 44274.845 923.03523 923.03523 19000 -17759.135 -17759.135 -17933.456 -17933.456 337.23717 337.23717 44324.724 44324.724 -694.11107 -694.11107 Loop time of 31.4212 on 1 procs for 1000 steps with 4000 atoms Performance: 2.750 ns/day, 8.728 hours/ns, 31.826 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.842 | 30.842 | 30.842 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053326 | 0.053326 | 0.053326 | 0.0 | 0.17 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.50472 | 0.50472 | 0.50472 | 0.0 | 1.61 Other | | 0.02139 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694866 ave 694866 max 694866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694866 Ave neighs/atom = 173.716 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.802608956963, Press = -0.201928622195729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17759.135 -17759.135 -17933.456 -17933.456 337.23717 337.23717 44324.724 44324.724 -694.11107 -694.11107 20000 -17758.056 -17758.056 -17931.553 -17931.553 335.64025 335.64025 44317.634 44317.634 -262.52674 -262.52674 Loop time of 30.7118 on 1 procs for 1000 steps with 4000 atoms Performance: 2.813 ns/day, 8.531 hours/ns, 32.561 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.156 | 30.156 | 30.156 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15269 | 0.15269 | 0.15269 | 0.0 | 0.50 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38191 | 0.38191 | 0.38191 | 0.0 | 1.24 Other | | 0.02119 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694362 ave 694362 max 694362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694362 Ave neighs/atom = 173.59 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.740317843916, Press = 6.22589671904331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17758.056 -17758.056 -17931.553 -17931.553 335.64025 335.64025 44317.634 44317.634 -262.52674 -262.52674 21000 -17760.949 -17760.949 -17934.411 -17934.411 335.57338 335.57338 44275.011 44275.011 1224.5096 1224.5096 Loop time of 31.7075 on 1 procs for 1000 steps with 4000 atoms Performance: 2.725 ns/day, 8.808 hours/ns, 31.538 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.018 | 31.018 | 31.018 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1832 | 0.1832 | 0.1832 | 0.0 | 0.58 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.4444 | 0.4444 | 0.4444 | 0.0 | 1.40 Other | | 0.06158 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694028 ave 694028 max 694028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694028 Ave neighs/atom = 173.507 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.886774127275, Press = -1.45027206805984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17760.949 -17760.949 -17934.411 -17934.411 335.57338 335.57338 44275.011 44275.011 1224.5096 1224.5096 22000 -17759.027 -17759.027 -17928.025 -17928.025 326.93927 326.93927 44320.301 44320.301 -64.773868 -64.773868 Loop time of 28.2436 on 1 procs for 1000 steps with 4000 atoms Performance: 3.059 ns/day, 7.845 hours/ns, 35.406 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.793 | 27.793 | 27.793 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052339 | 0.052339 | 0.052339 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35673 | 0.35673 | 0.35673 | 0.0 | 1.26 Other | | 0.04111 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694742 ave 694742 max 694742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694742 Ave neighs/atom = 173.685 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.894164265605, Press = 2.14358195877433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17759.027 -17759.027 -17928.025 -17928.025 326.93927 326.93927 44320.301 44320.301 -64.773868 -64.773868 23000 -17766.116 -17766.116 -17940.173 -17940.173 336.72515 336.72515 44284.31 44284.31 155.8989 155.8989 Loop time of 27.2712 on 1 procs for 1000 steps with 4000 atoms Performance: 3.168 ns/day, 7.575 hours/ns, 36.669 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.686 | 26.686 | 26.686 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11261 | 0.11261 | 0.11261 | 0.0 | 0.41 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.3932 | 0.3932 | 0.3932 | 0.0 | 1.44 Other | | 0.07978 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693390 ave 693390 max 693390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693390 Ave neighs/atom = 173.347 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.797512064352, Press = 1.51024418182441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17766.116 -17766.116 -17940.173 -17940.173 336.72515 336.72515 44284.31 44284.31 155.8989 155.8989 24000 -17759.73 -17759.73 -17933.997 -17933.997 337.13217 337.13217 44319.812 44319.812 -554.05407 -554.05407 Loop time of 28.8794 on 1 procs for 1000 steps with 4000 atoms Performance: 2.992 ns/day, 8.022 hours/ns, 34.627 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.431 | 28.431 | 28.431 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11286 | 0.11286 | 0.11286 | 0.0 | 0.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31429 | 0.31429 | 0.31429 | 0.0 | 1.09 Other | | 0.02146 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695262 ave 695262 max 695262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695262 Ave neighs/atom = 173.815 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.743390016175, Press = 1.24726873449553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17759.73 -17759.73 -17933.997 -17933.997 337.13217 337.13217 44319.812 44319.812 -554.05407 -554.05407 25000 -17766.787 -17766.787 -17936.879 -17936.879 329.05356 329.05356 44278.028 44278.028 701.30401 701.30401 Loop time of 27.4504 on 1 procs for 1000 steps with 4000 atoms Performance: 3.147 ns/day, 7.625 hours/ns, 36.429 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.948 | 26.948 | 26.948 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051843 | 0.051843 | 0.051843 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41288 | 0.41288 | 0.41288 | 0.0 | 1.50 Other | | 0.03815 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694272 ave 694272 max 694272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694272 Ave neighs/atom = 173.568 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.700045229555, Press = 1.52059864484998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17766.787 -17766.787 -17936.879 -17936.879 329.05356 329.05356 44278.028 44278.028 701.30401 701.30401 26000 -17758.288 -17758.288 -17931.566 -17931.566 335.21845 335.21845 44351.764 44351.764 -1511.4465 -1511.4465 Loop time of 26.048 on 1 procs for 1000 steps with 4000 atoms Performance: 3.317 ns/day, 7.236 hours/ns, 38.391 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.528 | 25.528 | 25.528 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07314 | 0.07314 | 0.07314 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40563 | 0.40563 | 0.40563 | 0.0 | 1.56 Other | | 0.04161 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694808 ave 694808 max 694808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694808 Ave neighs/atom = 173.702 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.690896958458, Press = -0.742394508739706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17758.288 -17758.288 -17931.566 -17931.566 335.21845 335.21845 44351.764 44351.764 -1511.4465 -1511.4465 27000 -17765.008 -17765.008 -17937.851 -17937.851 334.37669 334.37669 44291.705 44291.705 87.017505 87.017505 Loop time of 26.6442 on 1 procs for 1000 steps with 4000 atoms Performance: 3.243 ns/day, 7.401 hours/ns, 37.532 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.246 | 26.246 | 26.246 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072652 | 0.072652 | 0.072652 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26433 | 0.26433 | 0.26433 | 0.0 | 0.99 Other | | 0.0613 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693376 ave 693376 max 693376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693376 Ave neighs/atom = 173.344 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.637448622399, Press = 4.52902912155722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17765.008 -17765.008 -17937.851 -17937.851 334.37669 334.37669 44291.705 44291.705 87.017505 87.017505 28000 -17761.226 -17761.226 -17934.471 -17934.471 335.1546 335.1546 44275.94 44275.94 1081.0153 1081.0153 Loop time of 26.391 on 1 procs for 1000 steps with 4000 atoms Performance: 3.274 ns/day, 7.331 hours/ns, 37.892 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.913 | 25.913 | 25.913 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09185 | 0.09185 | 0.09185 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36519 | 0.36519 | 0.36519 | 0.0 | 1.38 Other | | 0.02108 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694768 ave 694768 max 694768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694768 Ave neighs/atom = 173.692 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.69979832775, Press = -1.42511001307636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17761.226 -17761.226 -17934.471 -17934.471 335.1546 335.1546 44275.94 44275.94 1081.0153 1081.0153 29000 -17763.648 -17763.648 -17936.829 -17936.829 335.02949 335.02949 44329.971 44329.971 -1211.1511 -1211.1511 Loop time of 26.5927 on 1 procs for 1000 steps with 4000 atoms Performance: 3.249 ns/day, 7.387 hours/ns, 37.604 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.024 | 26.024 | 26.024 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15282 | 0.15282 | 0.15282 | 0.0 | 0.57 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38434 | 0.38434 | 0.38434 | 0.0 | 1.45 Other | | 0.03132 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694814 ave 694814 max 694814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694814 Ave neighs/atom = 173.703 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.775112041496, Press = 1.74758671501424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17763.648 -17763.648 -17936.829 -17936.829 335.02949 335.02949 44329.971 44329.971 -1211.1511 -1211.1511 30000 -17752.111 -17752.111 -17928.726 -17928.726 341.67302 341.67302 44305.412 44305.412 615.8459 615.8459 Loop time of 26.5339 on 1 procs for 1000 steps with 4000 atoms Performance: 3.256 ns/day, 7.371 hours/ns, 37.688 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.108 | 26.108 | 26.108 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092462 | 0.092462 | 0.092462 | 0.0 | 0.35 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.26292 | 0.26292 | 0.26292 | 0.0 | 0.99 Other | | 0.07102 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694078 ave 694078 max 694078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694078 Ave neighs/atom = 173.519 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.834463452367, Press = 0.760489702128234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17752.111 -17752.111 -17928.726 -17928.726 341.67302 341.67302 44305.412 44305.412 615.8459 615.8459 31000 -17762.158 -17762.158 -17930.602 -17930.602 325.86641 325.86641 44307.705 44307.705 120.97341 120.97341 Loop time of 26.6142 on 1 procs for 1000 steps with 4000 atoms Performance: 3.246 ns/day, 7.393 hours/ns, 37.574 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.175 | 26.175 | 26.175 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092829 | 0.092829 | 0.092829 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26487 | 0.26487 | 0.26487 | 0.0 | 1.00 Other | | 0.08162 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694056 ave 694056 max 694056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694056 Ave neighs/atom = 173.514 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.892509059345, Press = 0.525824450347609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17762.158 -17762.158 -17930.602 -17930.602 325.86641 325.86641 44307.705 44307.705 120.97341 120.97341 32000 -17756.516 -17756.516 -17932.66 -17932.66 340.76177 340.76177 44314.984 44314.984 -139.24969 -139.24969 Loop time of 26.5874 on 1 procs for 1000 steps with 4000 atoms Performance: 3.250 ns/day, 7.385 hours/ns, 37.612 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.189 | 26.189 | 26.189 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092724 | 0.092724 | 0.092724 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26466 | 0.26466 | 0.26466 | 0.0 | 1.00 Other | | 0.04131 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694216 ave 694216 max 694216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694216 Ave neighs/atom = 173.554 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.978145830156, Press = 0.263733716444152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17756.516 -17756.516 -17932.66 -17932.66 340.76177 340.76177 44314.984 44314.984 -139.24969 -139.24969 33000 -17762.777 -17762.777 -17934.413 -17934.413 332.04182 332.04182 44308.488 44308.488 -157.12361 -157.12361 Loop time of 24.3948 on 1 procs for 1000 steps with 4000 atoms Performance: 3.542 ns/day, 6.776 hours/ns, 40.992 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.916 | 23.916 | 23.916 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082668 | 0.082668 | 0.082668 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33455 | 0.33455 | 0.33455 | 0.0 | 1.37 Other | | 0.06121 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694282 ave 694282 max 694282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694282 Ave neighs/atom = 173.571 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.998998590917, Press = 0.368349019769628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17762.777 -17762.777 -17934.413 -17934.413 332.04182 332.04182 44308.488 44308.488 -157.12361 -157.12361 34000 -17758.493 -17758.493 -17932.97 -17932.97 337.53822 337.53822 44331.559 44331.559 -854.24946 -854.24946 Loop time of 26.6894 on 1 procs for 1000 steps with 4000 atoms Performance: 3.237 ns/day, 7.414 hours/ns, 37.468 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.131 | 26.131 | 26.131 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10261 | 0.10261 | 0.10261 | 0.0 | 0.38 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.39456 | 0.39456 | 0.39456 | 0.0 | 1.48 Other | | 0.06138 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694098 ave 694098 max 694098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694098 Ave neighs/atom = 173.524 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.024439837284, Press = 0.863671818992548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17758.493 -17758.493 -17932.97 -17932.97 337.53822 337.53822 44331.559 44331.559 -854.24946 -854.24946 35000 -17762.681 -17762.681 -17936.015 -17936.015 335.3262 335.3262 44273.371 44273.371 1071.8031 1071.8031 Loop time of 26.1858 on 1 procs for 1000 steps with 4000 atoms Performance: 3.299 ns/day, 7.274 hours/ns, 38.189 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.669 | 25.669 | 25.669 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12034 | 0.12034 | 0.12034 | 0.0 | 0.46 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.35505 | 0.35505 | 0.35505 | 0.0 | 1.36 Other | | 0.04135 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694286 ave 694286 max 694286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694286 Ave neighs/atom = 173.571 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.041950836386, Press = 1.07661948405503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17762.681 -17762.681 -17936.015 -17936.015 335.3262 335.3262 44273.371 44273.371 1071.8031 1071.8031 36000 -17759.461 -17759.461 -17932.143 -17932.143 334.06441 334.06441 44339.492 44339.492 -1161.1355 -1161.1355 Loop time of 25.4376 on 1 procs for 1000 steps with 4000 atoms Performance: 3.397 ns/day, 7.066 hours/ns, 39.312 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.83 | 24.83 | 24.83 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14407 | 0.14407 | 0.14407 | 0.0 | 0.57 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.42212 | 0.42212 | 0.42212 | 0.0 | 1.66 Other | | 0.04133 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695050 ave 695050 max 695050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695050 Ave neighs/atom = 173.762 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.01727226653, Press = -0.398238769791041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17759.461 -17759.461 -17932.143 -17932.143 334.06441 334.06441 44339.492 44339.492 -1161.1355 -1161.1355 37000 -17763.596 -17763.596 -17936.137 -17936.137 333.79242 333.79242 44271.884 44271.884 1081.3149 1081.3149 Loop time of 24.2291 on 1 procs for 1000 steps with 4000 atoms Performance: 3.566 ns/day, 6.730 hours/ns, 41.273 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.852 | 23.852 | 23.852 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12211 | 0.12211 | 0.12211 | 0.0 | 0.50 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23385 | 0.23385 | 0.23385 | 0.0 | 0.97 Other | | 0.02134 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693836 ave 693836 max 693836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693836 Ave neighs/atom = 173.459 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.971941222208, Press = 1.80412857323119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17763.596 -17763.596 -17936.137 -17936.137 333.79242 333.79242 44271.884 44271.884 1081.3149 1081.3149 38000 -17760.381 -17760.381 -17935.114 -17935.114 338.0324 338.0324 44314.172 44314.172 -432.08831 -432.08831 Loop time of 19.1808 on 1 procs for 1000 steps with 4000 atoms Performance: 4.505 ns/day, 5.328 hours/ns, 52.135 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.759 | 18.759 | 18.759 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13315 | 0.13315 | 0.13315 | 0.0 | 0.69 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26673 | 0.26673 | 0.26673 | 0.0 | 1.39 Other | | 0.02238 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695064 ave 695064 max 695064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695064 Ave neighs/atom = 173.766 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.984886117081, Press = -1.75203159648902 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17760.381 -17760.381 -17935.114 -17935.114 338.0324 338.0324 44314.172 44314.172 -432.08831 -432.08831 39000 -17757.316 -17757.316 -17930.819 -17930.819 335.6523 335.6523 44373.365 44373.365 -2290.5907 -2290.5907 Loop time of 26.5096 on 1 procs for 1000 steps with 4000 atoms Performance: 3.259 ns/day, 7.364 hours/ns, 37.722 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.083 | 26.083 | 26.083 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09221 | 0.09221 | 0.09221 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31306 | 0.31306 | 0.31306 | 0.0 | 1.18 Other | | 0.02128 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694370 ave 694370 max 694370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694370 Ave neighs/atom = 173.593 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.990456893235, Press = 3.1177696789469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17757.316 -17757.316 -17930.819 -17930.819 335.6523 335.6523 44373.365 44373.365 -2290.5907 -2290.5907 40000 -17763.952 -17763.952 -17933.492 -17933.492 327.98715 327.98715 44275.16 44275.16 1144.4234 1144.4234 Loop time of 25.3092 on 1 procs for 1000 steps with 4000 atoms Performance: 3.414 ns/day, 7.030 hours/ns, 39.511 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.84 | 24.84 | 24.84 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072676 | 0.072676 | 0.072676 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37498 | 0.37498 | 0.37498 | 0.0 | 1.48 Other | | 0.02142 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693600 ave 693600 max 693600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693600 Ave neighs/atom = 173.4 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.938524783711, Press = 0.211609496543467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17763.952 -17763.952 -17933.492 -17933.492 327.98715 327.98715 44275.16 44275.16 1144.4234 1144.4234 41000 -17760.858 -17760.858 -17933.336 -17933.336 333.66994 333.66994 44334.854 44334.854 -1105.5589 -1105.5589 Loop time of 23.5515 on 1 procs for 1000 steps with 4000 atoms Performance: 3.669 ns/day, 6.542 hours/ns, 42.460 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.191 | 23.191 | 23.191 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073506 | 0.073506 | 0.073506 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26545 | 0.26545 | 0.26545 | 0.0 | 1.13 Other | | 0.02183 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694822 ave 694822 max 694822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694822 Ave neighs/atom = 173.706 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.935499640771, Press = -0.152040115956169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17760.858 -17760.858 -17933.336 -17933.336 333.66994 333.66994 44334.854 44334.854 -1105.5589 -1105.5589 42000 -17765.771 -17765.771 -17934.785 -17934.785 326.96839 326.96839 44275.123 44275.123 1022.6818 1022.6818 Loop time of 19.4662 on 1 procs for 1000 steps with 4000 atoms Performance: 4.438 ns/day, 5.407 hours/ns, 51.371 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.167 | 19.167 | 19.167 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082286 | 0.082286 | 0.082286 | 0.0 | 0.42 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.19551 | 0.19551 | 0.19551 | 0.0 | 1.00 Other | | 0.02117 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694120 ave 694120 max 694120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694120 Ave neighs/atom = 173.53 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.873219708989, Press = 1.78667012695174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17765.771 -17765.771 -17934.785 -17934.785 326.96839 326.96839 44275.123 44275.123 1022.6818 1022.6818 43000 -17759.357 -17759.357 -17933.138 -17933.138 336.19031 336.19031 44290.939 44290.939 696.26596 696.26596 Loop time of 25.6424 on 1 procs for 1000 steps with 4000 atoms Performance: 3.369 ns/day, 7.123 hours/ns, 38.998 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.124 | 25.124 | 25.124 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11248 | 0.11248 | 0.11248 | 0.0 | 0.44 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3442 | 0.3442 | 0.3442 | 0.0 | 1.34 Other | | 0.06142 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695196 ave 695196 max 695196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695196 Ave neighs/atom = 173.799 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.83921084191, Press = -0.900832764754694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17759.357 -17759.357 -17933.138 -17933.138 336.19031 336.19031 44290.939 44290.939 696.26596 696.26596 44000 -17764.759 -17764.759 -17935.201 -17935.201 329.732 329.732 44342.426 44342.426 -1685.6568 -1685.6568 Loop time of 24.8748 on 1 procs for 1000 steps with 4000 atoms Performance: 3.473 ns/day, 6.910 hours/ns, 40.201 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.306 | 24.306 | 24.306 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13239 | 0.13239 | 0.13239 | 0.0 | 0.53 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35534 | 0.35534 | 0.35534 | 0.0 | 1.43 Other | | 0.08128 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694230 ave 694230 max 694230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694230 Ave neighs/atom = 173.558 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.827003919763, Press = 1.03405400968334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17764.759 -17764.759 -17935.201 -17935.201 329.732 329.732 44342.426 44342.426 -1685.6568 -1685.6568 45000 -17759.93 -17759.93 -17932.281 -17932.281 333.42487 333.42487 44224.199 44224.199 3355.154 3355.154 Loop time of 25.995 on 1 procs for 1000 steps with 4000 atoms Performance: 3.324 ns/day, 7.221 hours/ns, 38.469 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.619 | 25.619 | 25.619 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071848 | 0.071848 | 0.071848 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28272 | 0.28272 | 0.28272 | 0.0 | 1.09 Other | | 0.02091 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694192 ave 694192 max 694192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694192 Ave neighs/atom = 173.548 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.834653144947, Press = 0.726422641446207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17759.93 -17759.93 -17932.281 -17932.281 333.42487 333.42487 44224.199 44224.199 3355.154 3355.154 46000 -17760.037 -17760.037 -17931.775 -17931.775 332.23948 332.23948 44347.647 44347.647 -1467.4749 -1467.4749 Loop time of 25.7625 on 1 procs for 1000 steps with 4000 atoms Performance: 3.354 ns/day, 7.156 hours/ns, 38.816 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.375 | 25.375 | 25.375 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052469 | 0.052469 | 0.052469 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3132 | 0.3132 | 0.3132 | 0.0 | 1.22 Other | | 0.02141 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695272 ave 695272 max 695272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695272 Ave neighs/atom = 173.818 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.794893237934, Press = -0.506524085381674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17760.037 -17760.037 -17931.775 -17931.775 332.23948 332.23948 44347.647 44347.647 -1467.4749 -1467.4749 47000 -17764.244 -17764.244 -17936.207 -17936.207 332.6745 332.6745 44303.205 44303.205 -181.62772 -181.62772 Loop time of 26.0305 on 1 procs for 1000 steps with 4000 atoms Performance: 3.319 ns/day, 7.231 hours/ns, 38.416 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.553 | 25.553 | 25.553 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13258 | 0.13258 | 0.13258 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3031 | 0.3031 | 0.3031 | 0.0 | 1.16 Other | | 0.04138 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693700 ave 693700 max 693700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693700 Ave neighs/atom = 173.425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.79266621116, Press = 1.22763241318379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17764.244 -17764.244 -17936.207 -17936.207 332.6745 332.6745 44303.205 44303.205 -181.62772 -181.62772 48000 -17761.206 -17761.206 -17933.655 -17933.655 333.61502 333.61502 44272.661 44272.661 1269.8761 1269.8761 Loop time of 19.8993 on 1 procs for 1000 steps with 4000 atoms Performance: 4.342 ns/day, 5.528 hours/ns, 50.253 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.514 | 19.514 | 19.514 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084892 | 0.084892 | 0.084892 | 0.0 | 0.43 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27904 | 0.27904 | 0.27904 | 0.0 | 1.40 Other | | 0.0213 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694592 ave 694592 max 694592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694592 Ave neighs/atom = 173.648 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.806085768856, Press = -0.0337028845959038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17761.206 -17761.206 -17933.655 -17933.655 333.61502 333.61502 44272.661 44272.661 1269.8761 1269.8761 49000 -17763.36 -17763.36 -17931.555 -17931.555 325.3851 325.3851 44360.188 44360.188 -1997.4517 -1997.4517 Loop time of 24.0611 on 1 procs for 1000 steps with 4000 atoms Performance: 3.591 ns/day, 6.684 hours/ns, 41.561 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.624 | 23.624 | 23.624 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092508 | 0.092508 | 0.092508 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30378 | 0.30378 | 0.30378 | 0.0 | 1.26 Other | | 0.04133 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694924 ave 694924 max 694924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694924 Ave neighs/atom = 173.731 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.753214000573, Press = 0.654728850412687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17763.36 -17763.36 -17931.555 -17931.555 325.3851 325.3851 44360.188 44360.188 -1997.4517 -1997.4517 50000 -17761.007 -17761.007 -17934.227 -17934.227 335.10666 335.10666 44276.621 44276.621 1137.3197 1137.3197 Loop time of 22.7462 on 1 procs for 1000 steps with 4000 atoms Performance: 3.798 ns/day, 6.318 hours/ns, 43.963 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.263 | 22.263 | 22.263 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1119 | 0.1119 | 0.1119 | 0.0 | 0.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34977 | 0.34977 | 0.34977 | 0.0 | 1.54 Other | | 0.02139 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693554 ave 693554 max 693554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693554 Ave neighs/atom = 173.388 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.73605708079, Press = 0.821079512997381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17761.007 -17761.007 -17934.227 -17934.227 335.10666 335.10666 44276.621 44276.621 1137.3197 1137.3197 51000 -17760.245 -17760.245 -17928.521 -17928.521 325.54184 325.54184 44314.565 44314.565 187.15116 187.15116 Loop time of 20.8731 on 1 procs for 1000 steps with 4000 atoms Performance: 4.139 ns/day, 5.798 hours/ns, 47.908 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.518 | 20.518 | 20.518 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091677 | 0.091677 | 0.091677 | 0.0 | 0.44 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.24242 | 0.24242 | 0.24242 | 0.0 | 1.16 Other | | 0.0209 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694514 ave 694514 max 694514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694514 Ave neighs/atom = 173.629 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.693964840849, Press = 0.440299050147518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17760.245 -17760.245 -17928.521 -17928.521 325.54184 325.54184 44314.565 44314.565 187.15116 187.15116 52000 -17763.373 -17763.373 -17935.1 -17935.1 332.21751 332.21751 44297.586 44297.586 171.08306 171.08306 Loop time of 22.1121 on 1 procs for 1000 steps with 4000 atoms Performance: 3.907 ns/day, 6.142 hours/ns, 45.224 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.654 | 21.654 | 21.654 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17239 | 0.17239 | 0.17239 | 0.0 | 0.78 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24406 | 0.24406 | 0.24406 | 0.0 | 1.10 Other | | 0.04113 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693654 ave 693654 max 693654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693654 Ave neighs/atom = 173.413 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.702375385015, Press = 0.488340142297614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17763.373 -17763.373 -17935.1 -17935.1 332.21751 332.21751 44297.586 44297.586 171.08306 171.08306 53000 -17755.124 -17755.124 -17933.056 -17933.056 344.22242 344.22242 44334.66 44334.66 -914.16519 -914.16519 Loop time of 22.605 on 1 procs for 1000 steps with 4000 atoms Performance: 3.822 ns/day, 6.279 hours/ns, 44.238 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.187 | 22.187 | 22.187 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052372 | 0.052372 | 0.052372 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28395 | 0.28395 | 0.28395 | 0.0 | 1.26 Other | | 0.08137 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694708 ave 694708 max 694708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694708 Ave neighs/atom = 173.677 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.759414421267, Press = -0.412189469583819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17755.124 -17755.124 -17933.056 -17933.056 344.22242 344.22242 44334.66 44334.66 -914.16519 -914.16519 54000 -17764.211 -17764.211 -17934.512 -17934.512 329.45928 329.45928 44310.875 44310.875 -308.90697 -308.90697 Loop time of 27.9325 on 1 procs for 1000 steps with 4000 atoms Performance: 3.093 ns/day, 7.759 hours/ns, 35.801 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.431 | 27.431 | 27.431 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13527 | 0.13527 | 0.13527 | 0.0 | 0.48 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32507 | 0.32507 | 0.32507 | 0.0 | 1.16 Other | | 0.0416 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693954 ave 693954 max 693954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693954 Ave neighs/atom = 173.488 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.783304214529, Press = 2.02106966597947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17764.211 -17764.211 -17934.512 -17934.512 329.45928 329.45928 44310.875 44310.875 -308.90697 -308.90697 55000 -17760.138 -17760.138 -17930.049 -17930.049 328.705 328.705 44276.178 44276.178 1493.8166 1493.8166 Loop time of 29.183 on 1 procs for 1000 steps with 4000 atoms Performance: 2.961 ns/day, 8.106 hours/ns, 34.267 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.672 | 28.672 | 28.672 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072632 | 0.072632 | 0.072632 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39743 | 0.39743 | 0.39743 | 0.0 | 1.36 Other | | 0.04131 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694406 ave 694406 max 694406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694406 Ave neighs/atom = 173.601 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.827260220353, Press = -0.632216471960343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17760.138 -17760.138 -17930.049 -17930.049 328.705 328.705 44276.178 44276.178 1493.8166 1493.8166 56000 -17758.635 -17758.635 -17929.23 -17929.23 330.02913 330.02913 44344.117 44344.117 -1079.6739 -1079.6739 Loop time of 28.0723 on 1 procs for 1000 steps with 4000 atoms Performance: 3.078 ns/day, 7.798 hours/ns, 35.622 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.604 | 27.604 | 27.604 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072508 | 0.072508 | 0.072508 | 0.0 | 0.26 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.37407 | 0.37407 | 0.37407 | 0.0 | 1.33 Other | | 0.02132 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694560 ave 694560 max 694560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694560 Ave neighs/atom = 173.64 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.841575470286, Press = 0.522884732096102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17758.635 -17758.635 -17929.23 -17929.23 330.02913 330.02913 44344.117 44344.117 -1079.6739 -1079.6739 57000 -17765.33 -17765.33 -17935.8 -17935.8 329.7862 329.7862 44281.464 44281.464 622.75828 622.75828 Loop time of 25.8253 on 1 procs for 1000 steps with 4000 atoms Performance: 3.346 ns/day, 7.174 hours/ns, 38.722 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.356 | 25.356 | 25.356 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092609 | 0.092609 | 0.092609 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35483 | 0.35483 | 0.35483 | 0.0 | 1.37 Other | | 0.02136 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693816 ave 693816 max 693816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693816 Ave neighs/atom = 173.454 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.874700850871, Press = 0.968469996614878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17765.33 -17765.33 -17935.8 -17935.8 329.7862 329.7862 44281.464 44281.464 622.75828 622.75828 58000 -17759.962 -17759.962 -17932.968 -17932.968 334.69245 334.69245 44315.104 44315.104 -152.81469 -152.81469 Loop time of 25.4328 on 1 procs for 1000 steps with 4000 atoms Performance: 3.397 ns/day, 7.065 hours/ns, 39.319 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.01 | 25.01 | 25.01 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093414 | 0.093414 | 0.093414 | 0.0 | 0.37 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.2854 | 0.2854 | 0.2854 | 0.0 | 1.12 Other | | 0.04349 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694932 ave 694932 max 694932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694932 Ave neighs/atom = 173.733 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.865289268104, Press = -0.847013931465516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17759.962 -17759.962 -17932.968 -17932.968 334.69245 334.69245 44315.104 44315.104 -152.81469 -152.81469 59000 -17765.194 -17765.194 -17936.144 -17936.144 330.714 330.714 44344.407 44344.407 -1836.1216 -1836.1216 Loop time of 28.0004 on 1 procs for 1000 steps with 4000 atoms Performance: 3.086 ns/day, 7.778 hours/ns, 35.714 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.459 | 27.459 | 27.459 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15315 | 0.15315 | 0.15315 | 0.0 | 0.55 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36615 | 0.36615 | 0.36615 | 0.0 | 1.31 Other | | 0.02168 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694366 ave 694366 max 694366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694366 Ave neighs/atom = 173.591 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.835173308785, Press = 1.85483584024237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17765.194 -17765.194 -17936.144 -17936.144 330.714 330.714 44344.407 44344.407 -1836.1216 -1836.1216 60000 -17759.321 -17759.321 -17929.743 -17929.743 329.69263 329.69263 44250.326 44250.326 2546.0029 2546.0029 Loop time of 27.2544 on 1 procs for 1000 steps with 4000 atoms Performance: 3.170 ns/day, 7.571 hours/ns, 36.691 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.675 | 26.675 | 26.675 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1328 | 0.1328 | 0.1328 | 0.0 | 0.49 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4055 | 0.4055 | 0.4055 | 0.0 | 1.49 Other | | 0.04133 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694154 ave 694154 max 694154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694154 Ave neighs/atom = 173.538 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.809312697652, Press = -0.0632971493423291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17759.321 -17759.321 -17929.743 -17929.743 329.69263 329.69263 44250.326 44250.326 2546.0029 2546.0029 61000 -17765.294 -17765.294 -17932.214 -17932.214 322.91858 322.91858 44336.6 44336.6 -1214.9525 -1214.9525 Loop time of 29.735 on 1 procs for 1000 steps with 4000 atoms Performance: 2.906 ns/day, 8.260 hours/ns, 33.630 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.322 | 29.322 | 29.322 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073244 | 0.073244 | 0.073244 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3184 | 0.3184 | 0.3184 | 0.0 | 1.07 Other | | 0.02152 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694618 ave 694618 max 694618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694618 Ave neighs/atom = 173.655 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.796504241811, Press = -0.100102265964504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17765.294 -17765.294 -17932.214 -17932.214 322.91858 322.91858 44336.6 44336.6 -1214.9525 -1214.9525 62000 -17764.995 -17764.995 -17936.72 -17936.72 332.2137 332.2137 44270.424 44270.424 1013.1997 1013.1997 Loop time of 30.2497 on 1 procs for 1000 steps with 4000 atoms Performance: 2.856 ns/day, 8.403 hours/ns, 33.058 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.698 | 29.698 | 29.698 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09278 | 0.09278 | 0.09278 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43701 | 0.43701 | 0.43701 | 0.0 | 1.44 Other | | 0.02146 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694272 ave 694272 max 694272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694272 Ave neighs/atom = 173.568 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.805563773871, Press = 1.10560905051089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17764.995 -17764.995 -17936.72 -17936.72 332.2137 332.2137 44270.424 44270.424 1013.1997 1013.1997 63000 -17760.73 -17760.73 -17935.035 -17935.035 337.20379 337.20379 44297.042 44297.042 281.77935 281.77935 Loop time of 30.1266 on 1 procs for 1000 steps with 4000 atoms Performance: 2.868 ns/day, 8.369 hours/ns, 33.193 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.486 | 29.486 | 29.486 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093168 | 0.093168 | 0.093168 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48559 | 0.48559 | 0.48559 | 0.0 | 1.61 Other | | 0.06159 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694650 ave 694650 max 694650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694650 Ave neighs/atom = 173.662 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.775204075933, Press = -0.353209828360444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17760.73 -17760.73 -17935.035 -17935.035 337.20379 337.20379 44297.042 44297.042 281.77935 281.77935 64000 -17762.182 -17762.182 -17932.196 -17932.196 328.90352 328.90352 44302.895 44302.895 236.14168 236.14168 Loop time of 34.3233 on 1 procs for 1000 steps with 4000 atoms Performance: 2.517 ns/day, 9.534 hours/ns, 29.135 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.779 | 33.779 | 33.779 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10588 | 0.10588 | 0.10588 | 0.0 | 0.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38654 | 0.38654 | 0.38654 | 0.0 | 1.13 Other | | 0.05163 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694140 ave 694140 max 694140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694140 Ave neighs/atom = 173.535 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.792043906885, Press = 0.450375652597149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17762.182 -17762.182 -17932.196 -17932.196 328.90352 328.90352 44302.895 44302.895 236.14168 236.14168 65000 -17751.685 -17751.685 -17929.613 -17929.613 344.21302 344.21302 44322.42 44322.42 -133.30265 -133.30265 Loop time of 33.5966 on 1 procs for 1000 steps with 4000 atoms Performance: 2.572 ns/day, 9.332 hours/ns, 29.765 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.976 | 32.976 | 32.976 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13328 | 0.13328 | 0.13328 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.46638 | 0.46638 | 0.46638 | 0.0 | 1.39 Other | | 0.02136 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694130 ave 694130 max 694130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694130 Ave neighs/atom = 173.532 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.805430209267, Press = 0.339929212425631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17751.685 -17751.685 -17929.613 -17929.613 344.21302 344.21302 44322.42 44322.42 -133.30265 -133.30265 66000 -17761.262 -17761.262 -17931.289 -17931.289 328.92929 328.92929 44303.109 44303.109 338.51397 338.51397 Loop time of 34.1715 on 1 procs for 1000 steps with 4000 atoms Performance: 2.528 ns/day, 9.492 hours/ns, 29.264 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.495 | 33.495 | 33.495 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2038 | 0.2038 | 0.2038 | 0.0 | 0.60 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38135 | 0.38135 | 0.38135 | 0.0 | 1.12 Other | | 0.09135 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693952 ave 693952 max 693952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693952 Ave neighs/atom = 173.488 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.845794307988, Press = 0.450715395747495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17761.262 -17761.262 -17931.289 -17931.289 328.92929 328.92929 44303.109 44303.109 338.51397 338.51397 67000 -17757.31 -17757.31 -17929.411 -17929.411 332.93968 332.93968 44321.176 44321.176 -147.57117 -147.57117 Loop time of 33.7759 on 1 procs for 1000 steps with 4000 atoms Performance: 2.558 ns/day, 9.382 hours/ns, 29.607 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.055 | 33.055 | 33.055 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13441 | 0.13441 | 0.13441 | 0.0 | 0.40 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.5452 | 0.5452 | 0.5452 | 0.0 | 1.61 Other | | 0.04139 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694344 ave 694344 max 694344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694344 Ave neighs/atom = 173.586 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.844498730384, Press = 0.217124372098081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17757.31 -17757.31 -17929.411 -17929.411 332.93968 332.93968 44321.176 44321.176 -147.57117 -147.57117 68000 -17758.206 -17758.206 -17934.395 -17934.395 340.85114 340.85114 44308.83 44308.83 -91.491281 -91.491281 Loop time of 31.6713 on 1 procs for 1000 steps with 4000 atoms Performance: 2.728 ns/day, 8.798 hours/ns, 31.574 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.151 | 31.151 | 31.151 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073681 | 0.073681 | 0.073681 | 0.0 | 0.23 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.42482 | 0.42482 | 0.42482 | 0.0 | 1.34 Other | | 0.02183 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693920 ave 693920 max 693920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693920 Ave neighs/atom = 173.48 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.822925559223, Press = 0.417035228574926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17758.206 -17758.206 -17934.395 -17934.395 340.85114 340.85114 44308.83 44308.83 -91.491281 -91.491281 69000 -17764.938 -17764.938 -17935.107 -17935.107 329.20235 329.20235 44292.91 44292.91 276.41437 276.41437 Loop time of 34.6502 on 1 procs for 1000 steps with 4000 atoms Performance: 2.493 ns/day, 9.625 hours/ns, 28.860 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.074 | 34.074 | 34.074 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11359 | 0.11359 | 0.11359 | 0.0 | 0.33 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.44172 | 0.44172 | 0.44172 | 0.0 | 1.27 Other | | 0.02135 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694426 ave 694426 max 694426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694426 Ave neighs/atom = 173.607 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.798596882091, Press = -0.0776876839962919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17764.938 -17764.938 -17935.107 -17935.107 329.20235 329.20235 44292.91 44292.91 276.41437 276.41437 70000 -17760.335 -17760.335 -17930.003 -17930.003 328.23402 328.23402 44317.691 44317.691 -174.42245 -174.42245 Loop time of 33.9687 on 1 procs for 1000 steps with 4000 atoms Performance: 2.544 ns/day, 9.436 hours/ns, 29.439 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.407 | 33.407 | 33.407 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1531 | 0.1531 | 0.1531 | 0.0 | 0.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38643 | 0.38643 | 0.38643 | 0.0 | 1.14 Other | | 0.02165 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694676 ave 694676 max 694676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694676 Ave neighs/atom = 173.669 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.786724918106, Press = 0.825763697308011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17760.335 -17760.335 -17930.003 -17930.003 328.23402 328.23402 44317.691 44317.691 -174.42245 -174.42245 71000 -17761.04 -17761.04 -17932.922 -17932.922 332.51859 332.51859 44275.975 44275.975 1256.1634 1256.1634 Loop time of 32.8899 on 1 procs for 1000 steps with 4000 atoms Performance: 2.627 ns/day, 9.136 hours/ns, 30.404 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.194 | 32.194 | 32.194 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19373 | 0.19373 | 0.19373 | 0.0 | 0.59 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42071 | 0.42071 | 0.42071 | 0.0 | 1.28 Other | | 0.08169 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694330 ave 694330 max 694330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694330 Ave neighs/atom = 173.583 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.788055786774, Press = -0.028717893628124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17761.04 -17761.04 -17932.922 -17932.922 332.51859 332.51859 44275.975 44275.975 1256.1634 1256.1634 72000 -17756.134 -17756.134 -17930.402 -17930.402 337.13274 337.13274 44378.446 44378.446 -2433.6614 -2433.6614 Loop time of 33.7412 on 1 procs for 1000 steps with 4000 atoms Performance: 2.561 ns/day, 9.373 hours/ns, 29.637 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.019 | 33.019 | 33.019 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17356 | 0.17356 | 0.17356 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.5266 | 0.5266 | 0.5266 | 0.0 | 1.56 Other | | 0.02167 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694650 ave 694650 max 694650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694650 Ave neighs/atom = 173.662 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.82945510837, Press = -0.149317680627993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17756.134 -17756.134 -17930.402 -17930.402 337.13274 337.13274 44378.446 44378.446 -2433.6614 -2433.6614 73000 -17758.129 -17758.129 -17929.51 -17929.51 331.54834 331.54834 44283.947 44283.947 1236.1865 1236.1865 Loop time of 33.3419 on 1 procs for 1000 steps with 4000 atoms Performance: 2.591 ns/day, 9.262 hours/ns, 29.992 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.7 | 32.7 | 32.7 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12516 | 0.12516 | 0.12516 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4756 | 0.4756 | 0.4756 | 0.0 | 1.43 Other | | 0.04144 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693266 ave 693266 max 693266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693266 Ave neighs/atom = 173.316 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.841023862426, Press = 1.02324966346292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17758.129 -17758.129 -17929.51 -17929.51 331.54834 331.54834 44283.947 44283.947 1236.1865 1236.1865 74000 -17765.179 -17765.179 -17937.818 -17937.818 333.98239 333.98239 44299.791 44299.791 -241.18723 -241.18723 Loop time of 34.0218 on 1 procs for 1000 steps with 4000 atoms Performance: 2.540 ns/day, 9.451 hours/ns, 29.393 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.35 | 33.35 | 33.35 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13369 | 0.13369 | 0.13369 | 0.0 | 0.39 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.43661 | 0.43661 | 0.43661 | 0.0 | 1.28 Other | | 0.1017 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694338 ave 694338 max 694338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694338 Ave neighs/atom = 173.584 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.860588275782, Press = -0.00922630736518892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17765.179 -17765.179 -17937.818 -17937.818 333.98239 333.98239 44299.791 44299.791 -241.18723 -241.18723 75000 -17756.775 -17756.775 -17932.25 -17932.25 339.46742 339.46742 44322.406 44322.406 -401.81348 -401.81348 Loop time of 33.4532 on 1 procs for 1000 steps with 4000 atoms Performance: 2.583 ns/day, 9.293 hours/ns, 29.892 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.771 | 32.771 | 32.771 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15486 | 0.15486 | 0.15486 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46573 | 0.46573 | 0.46573 | 0.0 | 1.39 Other | | 0.06143 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694676 ave 694676 max 694676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694676 Ave neighs/atom = 173.669 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.854882125847, Press = 0.268992147716853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17756.775 -17756.775 -17932.25 -17932.25 339.46742 339.46742 44322.406 44322.406 -401.81348 -401.81348 76000 -17764.173 -17764.173 -17933.298 -17933.298 327.18403 327.18403 44290.008 44290.008 555.01924 555.01924 Loop time of 32.3078 on 1 procs for 1000 steps with 4000 atoms Performance: 2.674 ns/day, 8.974 hours/ns, 30.952 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.655 | 31.655 | 31.655 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13392 | 0.13392 | 0.13392 | 0.0 | 0.41 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43696 | 0.43696 | 0.43696 | 0.0 | 1.35 Other | | 0.08157 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693614 ave 693614 max 693614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693614 Ave neighs/atom = 173.404 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.858124709312, Press = 0.0693428093643442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17764.173 -17764.173 -17933.298 -17933.298 327.18403 327.18403 44290.008 44290.008 555.01924 555.01924 77000 -17759.75 -17759.75 -17931.568 -17931.568 332.39418 332.39418 44320.478 44320.478 -417.28457 -417.28457 Loop time of 32.8778 on 1 procs for 1000 steps with 4000 atoms Performance: 2.628 ns/day, 9.133 hours/ns, 30.416 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.359 | 32.359 | 32.359 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052823 | 0.052823 | 0.052823 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39502 | 0.39502 | 0.39502 | 0.0 | 1.20 Other | | 0.07143 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694392 ave 694392 max 694392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694392 Ave neighs/atom = 173.598 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.827204034439, Press = -0.130624098500125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17759.75 -17759.75 -17931.568 -17931.568 332.39418 332.39418 44320.478 44320.478 -417.28457 -417.28457 78000 -17765.543 -17765.543 -17936.964 -17936.964 331.62394 331.62394 44311.33 44311.33 -523.758 -523.758 Loop time of 37.9 on 1 procs for 1000 steps with 4000 atoms Performance: 2.280 ns/day, 10.528 hours/ns, 26.385 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.219 | 37.219 | 37.219 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17333 | 0.17333 | 0.17333 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42584 | 0.42584 | 0.42584 | 0.0 | 1.12 Other | | 0.08155 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693830 ave 693830 max 693830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693830 Ave neighs/atom = 173.458 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.820419352173, Press = 0.927244208445492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17765.543 -17765.543 -17936.964 -17936.964 331.62394 331.62394 44311.33 44311.33 -523.758 -523.758 79000 -17758.068 -17758.068 -17931.034 -17931.034 334.61503 334.61503 44259.021 44259.021 2098.0473 2098.0473 Loop time of 38.061 on 1 procs for 1000 steps with 4000 atoms Performance: 2.270 ns/day, 10.572 hours/ns, 26.274 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.42 | 37.42 | 37.42 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13359 | 0.13359 | 0.13359 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40602 | 0.40602 | 0.40602 | 0.0 | 1.07 Other | | 0.1015 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694604 ave 694604 max 694604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694604 Ave neighs/atom = 173.651 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.848558082947, Press = -0.104011395312472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -17758.068 -17758.068 -17931.034 -17931.034 334.61503 334.61503 44259.021 44259.021 2098.0473 2098.0473 80000 -17760.794 -17760.794 -17932.465 -17932.465 332.11048 332.11048 44346.276 44346.276 -1528.3348 -1528.3348 Loop time of 38.5012 on 1 procs for 1000 steps with 4000 atoms Performance: 2.244 ns/day, 10.695 hours/ns, 25.973 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.841 | 37.841 | 37.841 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053071 | 0.053071 | 0.053071 | 0.0 | 0.14 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.50545 | 0.50545 | 0.50545 | 0.0 | 1.31 Other | | 0.1016 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694786 ave 694786 max 694786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694786 Ave neighs/atom = 173.696 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.856979136031, Press = -0.172019709425917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -17760.794 -17760.794 -17932.465 -17932.465 332.11048 332.11048 44346.276 44346.276 -1528.3348 -1528.3348 81000 -17757.717 -17757.717 -17932.292 -17932.292 337.72693 337.72693 44301.019 44301.019 373.51026 373.51026 Loop time of 34.6538 on 1 procs for 1000 steps with 4000 atoms Performance: 2.493 ns/day, 9.626 hours/ns, 28.857 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.029 | 34.029 | 34.029 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16727 | 0.16727 | 0.16727 | 0.0 | 0.48 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43644 | 0.43644 | 0.43644 | 0.0 | 1.26 Other | | 0.02135 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694204 ave 694204 max 694204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694204 Ave neighs/atom = 173.551 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.891701128262, Press = 0.464024408781428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -17757.717 -17757.717 -17932.292 -17932.292 337.72693 337.72693 44301.019 44301.019 373.51026 373.51026 82000 -17759.603 -17759.603 -17932.461 -17932.461 334.40664 334.40664 44305.418 44305.418 192.413 192.413 Loop time of 39.1621 on 1 procs for 1000 steps with 4000 atoms Performance: 2.206 ns/day, 10.878 hours/ns, 25.535 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.521 | 38.521 | 38.521 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09319 | 0.09319 | 0.09319 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.50659 | 0.50659 | 0.50659 | 0.0 | 1.29 Other | | 0.04171 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694470 ave 694470 max 694470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694470 Ave neighs/atom = 173.618 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.902029283097, Press = -0.000656489652019315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -17759.603 -17759.603 -17932.461 -17932.461 334.40664 334.40664 44305.418 44305.418 192.413 192.413 83000 -17765.458 -17765.458 -17932.889 -17932.889 323.90681 323.90681 44317.446 44317.446 -496.51988 -496.51988 Loop time of 37.12 on 1 procs for 1000 steps with 4000 atoms Performance: 2.328 ns/day, 10.311 hours/ns, 26.940 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.362 | 36.362 | 36.362 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14341 | 0.14341 | 0.14341 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.59241 | 0.59241 | 0.59241 | 0.0 | 1.60 Other | | 0.02166 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694278 ave 694278 max 694278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694278 Ave neighs/atom = 173.57 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.903903698796, Press = 0.15380707139629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -17765.458 -17765.458 -17932.889 -17932.889 323.90681 323.90681 44317.446 44317.446 -496.51988 -496.51988 84000 -17760.639 -17760.639 -17932.283 -17932.283 332.05765 332.05765 44284.876 44284.876 909.54086 909.54086 Loop time of 38.5591 on 1 procs for 1000 steps with 4000 atoms Performance: 2.241 ns/day, 10.711 hours/ns, 25.934 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.845 | 37.845 | 37.845 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19293 | 0.19293 | 0.19293 | 0.0 | 0.50 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4604 | 0.4604 | 0.4604 | 0.0 | 1.19 Other | | 0.06122 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694302 ave 694302 max 694302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694302 Ave neighs/atom = 173.576 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.895442025357, Press = 0.410806720662345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -17760.639 -17760.639 -17932.283 -17932.283 332.05765 332.05765 44284.876 44284.876 909.54086 909.54086 85000 -17764.327 -17764.327 -17935.345 -17935.345 330.84592 330.84592 44303.597 44303.597 -132.23701 -132.23701 Loop time of 37.2778 on 1 procs for 1000 steps with 4000 atoms Performance: 2.318 ns/day, 10.355 hours/ns, 26.826 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.79 | 36.79 | 36.79 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093005 | 0.093005 | 0.093005 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33379 | 0.33379 | 0.33379 | 0.0 | 0.90 Other | | 0.0614 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695080 ave 695080 max 695080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695080 Ave neighs/atom = 173.77 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.875962990143, Press = -0.566935446863424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -17764.327 -17764.327 -17935.345 -17935.345 330.84592 330.84592 44303.597 44303.597 -132.23701 -132.23701 86000 -17760.891 -17760.891 -17932.545 -17932.545 332.07634 332.07634 44329.627 44329.627 -908.60633 -908.60633 Loop time of 38.9641 on 1 procs for 1000 steps with 4000 atoms Performance: 2.217 ns/day, 10.823 hours/ns, 25.665 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.236 | 38.236 | 38.236 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17339 | 0.17339 | 0.17339 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.4728 | 0.4728 | 0.4728 | 0.0 | 1.21 Other | | 0.08148 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694492 ave 694492 max 694492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694492 Ave neighs/atom = 173.623 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.885191604831, Press = 0.841587325522964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -17760.891 -17760.891 -17932.545 -17932.545 332.07634 332.07634 44329.627 44329.627 -908.60633 -908.60633 87000 -17759.549 -17759.549 -17932.831 -17932.831 335.22408 335.22408 44241.951 44241.951 2627.1693 2627.1693 Loop time of 38.6629 on 1 procs for 1000 steps with 4000 atoms Performance: 2.235 ns/day, 10.740 hours/ns, 25.865 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.054 | 38.054 | 38.054 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19308 | 0.19308 | 0.19308 | 0.0 | 0.50 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39442 | 0.39442 | 0.39442 | 0.0 | 1.02 Other | | 0.02154 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693902 ave 693902 max 693902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693902 Ave neighs/atom = 173.476 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.891959085083, Press = -0.0969057649611839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -17759.549 -17759.549 -17932.831 -17932.831 335.22408 335.22408 44241.951 44241.951 2627.1693 2627.1693 88000 -17762.702 -17762.702 -17933.207 -17933.207 329.85432 329.85432 44329.007 44329.007 -882.71016 -882.71016 Loop time of 37.8508 on 1 procs for 1000 steps with 4000 atoms Performance: 2.283 ns/day, 10.514 hours/ns, 26.420 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.19 | 37.19 | 37.19 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13373 | 0.13373 | 0.13373 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46579 | 0.46579 | 0.46579 | 0.0 | 1.23 Other | | 0.06163 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694860 ave 694860 max 694860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694860 Ave neighs/atom = 173.715 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.909666840467, Press = 0.0996305699945862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -17762.702 -17762.702 -17933.207 -17933.207 329.85432 329.85432 44329.007 44329.007 -882.71016 -882.71016 89000 -17761.019 -17761.019 -17934.929 -17934.929 336.44137 336.44137 44292.397 44292.397 405.19144 405.19144 Loop time of 37.9555 on 1 procs for 1000 steps with 4000 atoms Performance: 2.276 ns/day, 10.543 hours/ns, 26.347 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.219 | 37.219 | 37.219 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17386 | 0.17386 | 0.17386 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.54072 | 0.54072 | 0.54072 | 0.0 | 1.42 Other | | 0.02138 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693918 ave 693918 max 693918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693918 Ave neighs/atom = 173.48 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.926219951881, Press = 0.166576491219532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -17761.019 -17761.019 -17934.929 -17934.929 336.44137 336.44137 44292.397 44292.397 405.19144 405.19144 90000 -17757.35 -17757.35 -17929.013 -17929.013 332.09342 332.09342 44327.99 44327.99 -359.87249 -359.87249 Loop time of 38.2347 on 1 procs for 1000 steps with 4000 atoms Performance: 2.260 ns/day, 10.621 hours/ns, 26.154 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.513 | 37.513 | 37.513 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093346 | 0.093346 | 0.093346 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.58711 | 0.58711 | 0.58711 | 0.0 | 1.54 Other | | 0.04154 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694576 ave 694576 max 694576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694576 Ave neighs/atom = 173.644 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.947571232195, Press = 0.140427094295882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -17757.35 -17757.35 -17929.013 -17929.013 332.09342 332.09342 44327.99 44327.99 -359.87249 -359.87249 91000 -17761.185 -17761.185 -17935.201 -17935.201 336.64619 336.64619 44260.844 44260.844 1640.7902 1640.7902 Loop time of 37.7114 on 1 procs for 1000 steps with 4000 atoms Performance: 2.291 ns/day, 10.475 hours/ns, 26.517 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.041 | 37.041 | 37.041 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20117 | 0.20117 | 0.20117 | 0.0 | 0.53 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42708 | 0.42708 | 0.42708 | 0.0 | 1.13 Other | | 0.04208 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693726 ave 693726 max 693726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693726 Ave neighs/atom = 173.431 Neighbor list builds = 0 Dangerous builds = 0 if "${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 44306.841196811 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0