# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.518121123313904*${_u_distance} variable latticeconst_converted equal 3.518121123313904*1 lattice fcc ${latticeconst_converted} lattice fcc 3.5181211233139 Lattice spacing in x,y,z = 3.51812 3.51812 3.51812 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.1812 35.1812 35.1812) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000339031 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_WilsonMendelev_2015_NiZr__MO_306032198193_000 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 43544.4051709683 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43544.4051709683/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43544.4051709683/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43544.4051709683/(1*1*${_u_distance}) variable V0_metal equal 43544.4051709683/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43544.4051709683*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43544.4051709683 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.671 | 8.671 | 8.671 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17400.841 -17400.841 -17542.035 -17542.035 273.15 273.15 43544.405 43544.405 3463.42 3463.42 1000 -17254.412 -17254.412 -17395.842 -17395.842 273.60515 273.60515 43801.881 43801.881 2493.6478 2493.6478 Loop time of 68.292 on 1 procs for 1000 steps with 4000 atoms Performance: 1.265 ns/day, 18.970 hours/ns, 14.643 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 | 67.796 | 67.796 | 67.796 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1274 | 0.1274 | 0.1274 | 0.0 | 0.19 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.32586 | 0.32586 | 0.32586 | 0.0 | 0.48 Other | | 0.04292 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.28e+06 ave 1.28e+06 max 1.28e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1280000 Ave neighs/atom = 320 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17254.412 -17254.412 -17395.842 -17395.842 273.60515 273.60515 43801.881 43801.881 2493.6478 2493.6478 2000 -17262.059 -17262.059 -17400.778 -17400.778 268.36069 268.36069 43839.425 43839.425 601.85718 601.85718 Loop time of 66.6598 on 1 procs for 1000 steps with 4000 atoms Performance: 1.296 ns/day, 18.517 hours/ns, 15.002 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.17 | 66.17 | 66.17 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1674 | 0.1674 | 0.1674 | 0.0 | 0.25 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.2594 | 0.2594 | 0.2594 | 0.0 | 0.39 Other | | 0.06272 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33326e+06 ave 1.33326e+06 max 1.33326e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1333256 Ave neighs/atom = 333.314 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17262.059 -17262.059 -17400.778 -17400.778 268.36069 268.36069 43839.425 43839.425 601.85718 601.85718 3000 -17262.118 -17262.118 -17401.93 -17401.93 270.47502 270.47502 43859.595 43859.595 -294.70867 -294.70867 Loop time of 68.2123 on 1 procs for 1000 steps with 4000 atoms Performance: 1.267 ns/day, 18.948 hours/ns, 14.660 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.68 | 67.68 | 67.68 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10777 | 0.10777 | 0.10777 | 0.0 | 0.16 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.3615 | 0.3615 | 0.3615 | 0.0 | 0.53 Other | | 0.06314 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33096e+06 ave 1.33096e+06 max 1.33096e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330964 Ave neighs/atom = 332.741 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17262.118 -17262.118 -17401.93 -17401.93 270.47502 270.47502 43859.595 43859.595 -294.70867 -294.70867 4000 -17258.636 -17258.636 -17397.444 -17397.444 268.53371 268.53371 43902.158 43902.158 -1575.1924 -1575.1924 Loop time of 68.5975 on 1 procs for 1000 steps with 4000 atoms Performance: 1.260 ns/day, 19.055 hours/ns, 14.578 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.956 | 67.956 | 67.956 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14767 | 0.14767 | 0.14767 | 0.0 | 0.22 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.47093 | 0.47093 | 0.47093 | 0.0 | 0.69 Other | | 0.02296 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32905e+06 ave 1.32905e+06 max 1.32905e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329050 Ave neighs/atom = 332.262 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17258.636 -17258.636 -17397.444 -17397.444 268.53371 268.53371 43902.158 43902.158 -1575.1924 -1575.1924 5000 -17263.358 -17263.358 -17403.851 -17403.851 271.79267 271.79267 43899.918 43899.918 -1817.5546 -1817.5546 Loop time of 81.2971 on 1 procs for 1000 steps with 4000 atoms Performance: 1.063 ns/day, 22.583 hours/ns, 12.301 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.635 | 80.635 | 80.635 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15798 | 0.15798 | 0.15798 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44079 | 0.44079 | 0.44079 | 0.0 | 0.54 Other | | 0.06296 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32846e+06 ave 1.32846e+06 max 1.32846e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328464 Ave neighs/atom = 332.116 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 271.123086093583, Press = 256.38490065433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17263.358 -17263.358 -17403.851 -17403.851 271.79267 271.79267 43899.918 43899.918 -1817.5546 -1817.5546 6000 -17259.183 -17259.183 -17400.18 -17400.18 272.76855 272.76855 43886.15 43886.15 -1104.7365 -1104.7365 Loop time of 82.7101 on 1 procs for 1000 steps with 4000 atoms Performance: 1.045 ns/day, 22.975 hours/ns, 12.090 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.929 | 81.929 | 81.929 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22505 | 0.22505 | 0.22505 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.53266 | 0.53266 | 0.53266 | 0.0 | 0.64 Other | | 0.02318 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32728e+06 ave 1.32728e+06 max 1.32728e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327278 Ave neighs/atom = 331.82 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.663980016248, Press = 27.2484201830878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17259.183 -17259.183 -17400.18 -17400.18 272.76855 272.76855 43886.15 43886.15 -1104.7365 -1104.7365 7000 -17264.002 -17264.002 -17401.087 -17401.087 265.20171 265.20171 43903.128 43903.128 -1934.9569 -1934.9569 Loop time of 81.0955 on 1 procs for 1000 steps with 4000 atoms Performance: 1.065 ns/day, 22.527 hours/ns, 12.331 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.287 | 80.287 | 80.287 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18874 | 0.18874 | 0.18874 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45604 | 0.45604 | 0.45604 | 0.0 | 0.56 Other | | 0.1633 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32839e+06 ave 1.32839e+06 max 1.32839e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328386 Ave neighs/atom = 332.096 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.991699107989, Press = -5.0205715111215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17264.002 -17264.002 -17401.087 -17401.087 265.20171 265.20171 43903.128 43903.128 -1934.9569 -1934.9569 8000 -17260.392 -17260.392 -17398.786 -17398.786 267.73364 267.73364 43877.601 43877.601 -831.53726 -831.53726 Loop time of 81.6748 on 1 procs for 1000 steps with 4000 atoms Performance: 1.058 ns/day, 22.687 hours/ns, 12.244 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.901 | 80.901 | 80.901 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18807 | 0.18807 | 0.18807 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.5631 | 0.5631 | 0.5631 | 0.0 | 0.69 Other | | 0.02309 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32844e+06 ave 1.32844e+06 max 1.32844e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328438 Ave neighs/atom = 332.11 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.811317447196, Press = -8.39068662765824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17260.392 -17260.392 -17398.786 -17398.786 267.73364 267.73364 43877.601 43877.601 -831.53726 -831.53726 9000 -17262.321 -17262.321 -17406.903 -17406.903 279.70335 279.70335 43859.924 43859.924 -456.33255 -456.33255 Loop time of 83.9395 on 1 procs for 1000 steps with 4000 atoms Performance: 1.029 ns/day, 23.317 hours/ns, 11.913 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.352 | 83.352 | 83.352 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11819 | 0.11819 | 0.11819 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41635 | 0.41635 | 0.41635 | 0.0 | 0.50 Other | | 0.05323 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32919e+06 ave 1.32919e+06 max 1.32919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329188 Ave neighs/atom = 332.297 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.714622428104, Press = -2.76432344242908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17262.321 -17262.321 -17406.903 -17406.903 279.70335 279.70335 43859.924 43859.924 -456.33255 -456.33255 10000 -17261.295 -17261.295 -17400.983 -17400.983 270.23474 270.23474 43842.756 43842.756 509.24141 509.24141 Loop time of 78.3486 on 1 procs for 1000 steps with 4000 atoms Performance: 1.103 ns/day, 21.764 hours/ns, 12.763 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.86 | 77.86 | 77.86 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12768 | 0.12768 | 0.12768 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27793 | 0.27793 | 0.27793 | 0.0 | 0.35 Other | | 0.08294 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3288e+06 ave 1.3288e+06 max 1.3288e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328802 Ave neighs/atom = 332.2 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.763865947541, Press = 5.35807346147798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17261.295 -17261.295 -17400.983 -17400.983 270.23474 270.23474 43842.756 43842.756 509.24141 509.24141 11000 -17264.043 -17264.043 -17404.28 -17404.28 271.2979 271.2979 43818.736 43818.736 1320.8554 1320.8554 Loop time of 88.5048 on 1 procs for 1000 steps with 4000 atoms Performance: 0.976 ns/day, 24.585 hours/ns, 11.299 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.719 | 87.719 | 87.719 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18826 | 0.18826 | 0.18826 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.53422 | 0.53422 | 0.53422 | 0.0 | 0.60 Other | | 0.06292 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33081e+06 ave 1.33081e+06 max 1.33081e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330812 Ave neighs/atom = 332.703 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.438307679166, Press = 6.80895151720997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17264.043 -17264.043 -17404.28 -17404.28 271.2979 271.2979 43818.736 43818.736 1320.8554 1320.8554 12000 -17262.024 -17262.024 -17405.712 -17405.712 277.97284 277.97284 43811.628 43811.628 1434.5272 1434.5272 Loop time of 90.3183 on 1 procs for 1000 steps with 4000 atoms Performance: 0.957 ns/day, 25.088 hours/ns, 11.072 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.549 | 89.549 | 89.549 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20821 | 0.20821 | 0.20821 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.5381 | 0.5381 | 0.5381 | 0.0 | 0.60 Other | | 0.02271 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33105e+06 ave 1.33105e+06 max 1.33105e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331052 Ave neighs/atom = 332.763 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.484233684312, Press = 7.53499391239568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17262.024 -17262.024 -17405.712 -17405.712 277.97284 277.97284 43811.628 43811.628 1434.5272 1434.5272 13000 -17259.121 -17259.121 -17401.301 -17401.301 275.05675 275.05675 43771.715 43771.715 3240.0325 3240.0325 Loop time of 89.2839 on 1 procs for 1000 steps with 4000 atoms Performance: 0.968 ns/day, 24.801 hours/ns, 11.200 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.522 | 88.522 | 88.522 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18794 | 0.18794 | 0.18794 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.5055 | 0.5055 | 0.5055 | 0.0 | 0.57 Other | | 0.06858 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33114e+06 ave 1.33114e+06 max 1.33114e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331140 Ave neighs/atom = 332.785 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.405803996893, Press = 14.8289920840927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17259.121 -17259.121 -17401.301 -17401.301 275.05675 275.05675 43771.715 43771.715 3240.0325 3240.0325 14000 -17264.163 -17264.163 -17403.717 -17403.717 269.97772 269.97772 43844.761 43844.761 140.3217 140.3217 Loop time of 93.08 on 1 procs for 1000 steps with 4000 atoms Performance: 0.928 ns/day, 25.856 hours/ns, 10.743 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.142 | 92.142 | 92.142 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26821 | 0.26821 | 0.26821 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.6064 | 0.6064 | 0.6064 | 0.0 | 0.65 Other | | 0.06309 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33365e+06 ave 1.33365e+06 max 1.33365e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1333654 Ave neighs/atom = 333.413 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.398703363245, Press = 9.45704023549334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17264.163 -17264.163 -17403.717 -17403.717 269.97772 269.97772 43844.761 43844.761 140.3217 140.3217 15000 -17259.291 -17259.291 -17398.663 -17398.663 269.62481 269.62481 43867.727 43867.727 -431.79002 -431.79002 Loop time of 91.1053 on 1 procs for 1000 steps with 4000 atoms Performance: 0.948 ns/day, 25.307 hours/ns, 10.976 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.227 | 90.227 | 90.227 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21783 | 0.21783 | 0.21783 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.607 | 0.607 | 0.607 | 0.0 | 0.67 Other | | 0.05348 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33038e+06 ave 1.33038e+06 max 1.33038e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330376 Ave neighs/atom = 332.594 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.423709763952, Press = 6.63818173464092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17259.291 -17259.291 -17398.663 -17398.663 269.62481 269.62481 43867.727 43867.727 -431.79002 -431.79002 16000 -17264.867 -17264.867 -17405.872 -17405.872 272.78379 272.78379 43871.068 43871.068 -896.38768 -896.38768 Loop time of 93.1678 on 1 procs for 1000 steps with 4000 atoms Performance: 0.927 ns/day, 25.880 hours/ns, 10.733 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.28 | 92.28 | 92.28 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2783 | 0.2783 | 0.2783 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.52656 | 0.52656 | 0.52656 | 0.0 | 0.57 Other | | 0.08319 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32963e+06 ave 1.32963e+06 max 1.32963e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329626 Ave neighs/atom = 332.406 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.381656810379, Press = 3.18170080208302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17264.867 -17264.867 -17405.872 -17405.872 272.78379 272.78379 43871.068 43871.068 -896.38768 -896.38768 17000 -17258.736 -17258.736 -17401.659 -17401.659 276.49524 276.49524 43893.955 43893.955 -1419.3221 -1419.3221 Loop time of 100.366 on 1 procs for 1000 steps with 4000 atoms Performance: 0.861 ns/day, 27.879 hours/ns, 9.964 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.4 | 99.4 | 99.4 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2485 | 0.2485 | 0.2485 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.64401 | 0.64401 | 0.64401 | 0.0 | 0.64 Other | | 0.07319 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32832e+06 ave 1.32832e+06 max 1.32832e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328318 Ave neighs/atom = 332.079 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.35659343462, Press = 1.81517680482206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17258.736 -17258.736 -17401.659 -17401.659 276.49524 276.49524 43893.955 43893.955 -1419.3221 -1419.3221 18000 -17263.177 -17263.177 -17402.476 -17402.476 269.48312 269.48312 43896.407 43896.407 -1621.2172 -1621.2172 Loop time of 101.581 on 1 procs for 1000 steps with 4000 atoms Performance: 0.851 ns/day, 28.217 hours/ns, 9.844 timesteps/s 32.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.68 | 100.68 | 100.68 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22857 | 0.22857 | 0.22857 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.55286 | 0.55286 | 0.55286 | 0.0 | 0.54 Other | | 0.1233 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32796e+06 ave 1.32796e+06 max 1.32796e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327958 Ave neighs/atom = 331.99 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.301506779619, Press = -1.72485153143993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17263.177 -17263.177 -17402.476 -17402.476 269.48312 269.48312 43896.407 43896.407 -1621.2172 -1621.2172 19000 -17261.995 -17261.995 -17402.505 -17402.505 271.82702 271.82702 43870.58 43870.58 -773.76406 -773.76406 Loop time of 98.0456 on 1 procs for 1000 steps with 4000 atoms Performance: 0.881 ns/day, 27.235 hours/ns, 10.199 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.339 | 97.339 | 97.339 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23735 | 0.23735 | 0.23735 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44594 | 0.44594 | 0.44594 | 0.0 | 0.45 Other | | 0.02291 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32742e+06 ave 1.32742e+06 max 1.32742e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327418 Ave neighs/atom = 331.854 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.348182869547, Press = -1.40623276809076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17261.995 -17261.995 -17402.505 -17402.505 271.82702 271.82702 43870.58 43870.58 -773.76406 -773.76406 20000 -17260.515 -17260.515 -17401.062 -17401.062 271.89793 271.89793 43848.91 43848.91 275.41704 275.41704 Loop time of 97.8679 on 1 procs for 1000 steps with 4000 atoms Performance: 0.883 ns/day, 27.186 hours/ns, 10.218 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.17 | 97.17 | 97.17 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16929 | 0.16929 | 0.16929 | 0.0 | 0.17 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.4652 | 0.4652 | 0.4652 | 0.0 | 0.48 Other | | 0.06303 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32855e+06 ave 1.32855e+06 max 1.32855e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328552 Ave neighs/atom = 332.138 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.457056120131, Press = -0.53087994698944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17260.515 -17260.515 -17401.062 -17401.062 271.89793 271.89793 43848.91 43848.91 275.41704 275.41704 21000 -17260.795 -17260.795 -17401.518 -17401.518 272.23792 272.23792 43845.54 43845.54 313.24131 313.24131 Loop time of 97.4274 on 1 procs for 1000 steps with 4000 atoms Performance: 0.887 ns/day, 27.063 hours/ns, 10.264 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.339 | 96.339 | 96.339 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32904 | 0.32904 | 0.32904 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.69647 | 0.69647 | 0.69647 | 0.0 | 0.71 Other | | 0.06309 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33029e+06 ave 1.33029e+06 max 1.33029e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330286 Ave neighs/atom = 332.572 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.476708374056, Press = 1.14750631036383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17260.795 -17260.795 -17401.518 -17401.518 272.23792 272.23792 43845.54 43845.54 313.24131 313.24131 22000 -17257.24 -17257.24 -17400.932 -17400.932 277.98071 277.98071 43801.703 43801.703 2215.1922 2215.1922 Loop time of 93.2957 on 1 procs for 1000 steps with 4000 atoms Performance: 0.926 ns/day, 25.915 hours/ns, 10.719 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.66 | 92.66 | 92.66 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22775 | 0.22775 | 0.22775 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38513 | 0.38513 | 0.38513 | 0.0 | 0.41 Other | | 0.02274 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3301e+06 ave 1.3301e+06 max 1.3301e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330096 Ave neighs/atom = 332.524 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.509865439155, Press = 1.12041326566484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17257.24 -17257.24 -17400.932 -17400.932 277.98071 277.98071 43801.703 43801.703 2215.1922 2215.1922 23000 -17262.682 -17262.682 -17403.138 -17403.138 271.72173 271.72173 43780.793 43780.793 2797.1924 2797.1924 Loop time of 91.6232 on 1 procs for 1000 steps with 4000 atoms Performance: 0.943 ns/day, 25.451 hours/ns, 10.914 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.836 | 90.836 | 90.836 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24798 | 0.24798 | 0.24798 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.49667 | 0.49667 | 0.49667 | 0.0 | 0.54 Other | | 0.04285 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33271e+06 ave 1.33271e+06 max 1.33271e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1332706 Ave neighs/atom = 333.176 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.591078325534, Press = 2.60179287921181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17262.682 -17262.682 -17403.138 -17403.138 271.72173 271.72173 43780.793 43780.793 2797.1924 2797.1924 24000 -17257.323 -17257.323 -17400.268 -17400.268 276.53833 276.53833 43816.139 43816.139 1509.1498 1509.1498 Loop time of 88.185 on 1 procs for 1000 steps with 4000 atoms Performance: 0.980 ns/day, 24.496 hours/ns, 11.340 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.415 | 87.415 | 87.415 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18856 | 0.18856 | 0.18856 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.53877 | 0.53877 | 0.53877 | 0.0 | 0.61 Other | | 0.04303 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33328e+06 ave 1.33328e+06 max 1.33328e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1333278 Ave neighs/atom = 333.32 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.689837027386, Press = 2.9093485677816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17257.323 -17257.323 -17400.268 -17400.268 276.53833 276.53833 43816.139 43816.139 1509.1498 1509.1498 25000 -17262.478 -17262.478 -17402.196 -17402.196 270.29406 270.29406 43827.564 43827.564 1004.4749 1004.4749 Loop time of 85.0755 on 1 procs for 1000 steps with 4000 atoms Performance: 1.016 ns/day, 23.632 hours/ns, 11.754 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.238 | 84.238 | 84.238 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22801 | 0.22801 | 0.22801 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4961 | 0.4961 | 0.4961 | 0.0 | 0.58 Other | | 0.1134 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33161e+06 ave 1.33161e+06 max 1.33161e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331606 Ave neighs/atom = 332.901 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.691282669235, Press = 2.9861075636402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17262.478 -17262.478 -17402.196 -17402.196 270.29406 270.29406 43827.564 43827.564 1004.4749 1004.4749 26000 -17258.575 -17258.575 -17397.081 -17397.081 267.95 267.95 43840.998 43840.998 683.31824 683.31824 Loop time of 82.2517 on 1 procs for 1000 steps with 4000 atoms Performance: 1.050 ns/day, 22.848 hours/ns, 12.158 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.58 | 81.58 | 81.58 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19349 | 0.19349 | 0.19349 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43501 | 0.43501 | 0.43501 | 0.0 | 0.53 Other | | 0.04284 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33142e+06 ave 1.33142e+06 max 1.33142e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331418 Ave neighs/atom = 332.854 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.669929340756, Press = 3.05014004899868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17258.575 -17258.575 -17397.081 -17397.081 267.95 267.95 43840.998 43840.998 683.31824 683.31824 27000 -17266.815 -17266.815 -17405.865 -17405.865 269.00064 269.00064 43844.777 43844.777 108.34114 108.34114 Loop time of 74.1695 on 1 procs for 1000 steps with 4000 atoms Performance: 1.165 ns/day, 20.603 hours/ns, 13.483 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.703 | 73.703 | 73.703 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10795 | 0.10795 | 0.10795 | 0.0 | 0.15 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.3154 | 0.3154 | 0.3154 | 0.0 | 0.43 Other | | 0.04289 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33061e+06 ave 1.33061e+06 max 1.33061e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330610 Ave neighs/atom = 332.652 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.638901485906, Press = 2.90287064691524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17266.815 -17266.815 -17405.865 -17405.865 269.00064 269.00064 43844.777 43844.777 108.34114 108.34114 28000 -17259.939 -17259.939 -17398.987 -17398.987 268.99839 268.99839 43867.328 43867.328 -388.8056 -388.8056 Loop time of 87.0141 on 1 procs for 1000 steps with 4000 atoms Performance: 0.993 ns/day, 24.171 hours/ns, 11.492 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.296 | 86.296 | 86.296 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1986 | 0.1986 | 0.1986 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.47617 | 0.47617 | 0.47617 | 0.0 | 0.55 Other | | 0.04314 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32965e+06 ave 1.32965e+06 max 1.32965e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329654 Ave neighs/atom = 332.413 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.634741695556, Press = 2.38484125733521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17259.939 -17259.939 -17398.987 -17398.987 268.99839 268.99839 43867.328 43867.328 -388.8056 -388.8056 29000 -17263.038 -17263.038 -17402.304 -17402.304 269.41943 269.41943 43880.843 43880.843 -1175.7734 -1175.7734 Loop time of 85.259 on 1 procs for 1000 steps with 4000 atoms Performance: 1.013 ns/day, 23.683 hours/ns, 11.729 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.743 | 84.743 | 84.743 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14857 | 0.14857 | 0.14857 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32452 | 0.32452 | 0.32452 | 0.0 | 0.38 Other | | 0.043 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32923e+06 ave 1.32923e+06 max 1.32923e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329234 Ave neighs/atom = 332.308 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.583111509358, Press = 2.25483216569971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17263.038 -17263.038 -17402.304 -17402.304 269.41943 269.41943 43880.843 43880.843 -1175.7734 -1175.7734 30000 -17258.483 -17258.483 -17399.424 -17399.424 272.65873 272.65873 43928.124 43928.124 -2608.3912 -2608.3912 Loop time of 85.2553 on 1 procs for 1000 steps with 4000 atoms Performance: 1.013 ns/day, 23.682 hours/ns, 11.729 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.652 | 84.652 | 84.652 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093323 | 0.093323 | 0.093323 | 0.0 | 0.11 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.48675 | 0.48675 | 0.48675 | 0.0 | 0.57 Other | | 0.02315 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32722e+06 ave 1.32722e+06 max 1.32722e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327218 Ave neighs/atom = 331.805 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.580049575302, Press = 0.773984802563649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17258.483 -17258.483 -17399.424 -17399.424 272.65873 272.65873 43928.124 43928.124 -2608.3912 -2608.3912 31000 -17262.393 -17262.393 -17402.301 -17402.301 270.66184 270.66184 43895.344 43895.344 -1559.9473 -1559.9473 Loop time of 79.6981 on 1 procs for 1000 steps with 4000 atoms Performance: 1.084 ns/day, 22.138 hours/ns, 12.547 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.021 | 79.021 | 79.021 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16877 | 0.16877 | 0.16877 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.48468 | 0.48468 | 0.48468 | 0.0 | 0.61 Other | | 0.02317 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32636e+06 ave 1.32636e+06 max 1.32636e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1326364 Ave neighs/atom = 331.591 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.538663282076, Press = -0.104553701782984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17262.393 -17262.393 -17402.301 -17402.301 270.66184 270.66184 43895.344 43895.344 -1559.9473 -1559.9473 32000 -17261.819 -17261.819 -17401.154 -17401.154 269.5535 269.5535 43863.603 43863.603 -444.896 -444.896 Loop time of 80.4148 on 1 procs for 1000 steps with 4000 atoms Performance: 1.074 ns/day, 22.337 hours/ns, 12.436 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.818 | 79.818 | 79.818 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12857 | 0.12857 | 0.12857 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39489 | 0.39489 | 0.39489 | 0.0 | 0.49 Other | | 0.07331 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32744e+06 ave 1.32744e+06 max 1.32744e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327442 Ave neighs/atom = 331.861 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.534428269371, Press = 0.0193942800300008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17261.819 -17261.819 -17401.154 -17401.154 269.5535 269.5535 43863.603 43863.603 -444.896 -444.896 33000 -17257.073 -17257.073 -17400.626 -17400.626 277.71142 277.71142 43866.094 43866.094 -297.39851 -297.39851 Loop time of 78.1319 on 1 procs for 1000 steps with 4000 atoms Performance: 1.106 ns/day, 21.703 hours/ns, 12.799 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.651 | 77.651 | 77.651 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16898 | 0.16898 | 0.16898 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26863 | 0.26863 | 0.26863 | 0.0 | 0.34 Other | | 0.04349 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32891e+06 ave 1.32891e+06 max 1.32891e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328914 Ave neighs/atom = 332.228 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.522289660613, Press = 0.646234004432076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17257.073 -17257.073 -17400.626 -17400.626 277.71142 277.71142 43866.094 43866.094 -297.39851 -297.39851 34000 -17261.509 -17261.509 -17401.481 -17401.481 270.78641 270.78641 43842.885 43842.885 438.14761 438.14761 Loop time of 74.2162 on 1 procs for 1000 steps with 4000 atoms Performance: 1.164 ns/day, 20.616 hours/ns, 13.474 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.57 | 73.57 | 73.57 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1586 | 0.1586 | 0.1586 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42478 | 0.42478 | 0.42478 | 0.0 | 0.57 Other | | 0.06256 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3294e+06 ave 1.3294e+06 max 1.3294e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329404 Ave neighs/atom = 332.351 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.510584023199, Press = 0.709692779071329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17261.509 -17261.509 -17401.481 -17401.481 270.78641 270.78641 43842.885 43842.885 438.14761 438.14761 35000 -17260.253 -17260.253 -17402.253 -17402.253 274.708 274.708 43827.917 43827.917 1064.4496 1064.4496 Loop time of 73.2726 on 1 procs for 1000 steps with 4000 atoms Performance: 1.179 ns/day, 20.353 hours/ns, 13.648 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.713 | 72.713 | 72.713 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16106 | 0.16106 | 0.16106 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37492 | 0.37492 | 0.37492 | 0.0 | 0.51 Other | | 0.0233 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33017e+06 ave 1.33017e+06 max 1.33017e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330174 Ave neighs/atom = 332.543 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.497363056567, Press = 1.06454315135832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17260.253 -17260.253 -17402.253 -17402.253 274.708 274.708 43827.917 43827.917 1064.4496 1064.4496 36000 -17257.132 -17257.132 -17401.153 -17401.153 278.61845 278.61845 43836.935 43836.935 738.44205 738.44205 Loop time of 70.8594 on 1 procs for 1000 steps with 4000 atoms Performance: 1.219 ns/day, 19.683 hours/ns, 14.112 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.382 | 70.382 | 70.382 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088759 | 0.088759 | 0.088759 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3555 | 0.3555 | 0.3555 | 0.0 | 0.50 Other | | 0.03336 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33039e+06 ave 1.33039e+06 max 1.33039e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330388 Ave neighs/atom = 332.597 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.495945083934, Press = 1.35871312610965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17257.132 -17257.132 -17401.153 -17401.153 278.61845 278.61845 43836.935 43836.935 738.44205 738.44205 37000 -17259.885 -17259.885 -17401.766 -17401.766 274.47911 274.47911 43819.593 43819.593 1348.9329 1348.9329 Loop time of 71.1404 on 1 procs for 1000 steps with 4000 atoms Performance: 1.214 ns/day, 19.761 hours/ns, 14.057 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.473 | 70.473 | 70.473 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13861 | 0.13861 | 0.13861 | 0.0 | 0.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.46548 | 0.46548 | 0.46548 | 0.0 | 0.65 Other | | 0.06335 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33009e+06 ave 1.33009e+06 max 1.33009e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330090 Ave neighs/atom = 332.522 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.526087337255, Press = 1.31363199204644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17259.885 -17259.885 -17401.766 -17401.766 274.47911 274.47911 43819.593 43819.593 1348.9329 1348.9329 38000 -17261.713 -17261.713 -17402.401 -17402.401 272.16971 272.16971 43813.596 43813.596 1527.6882 1527.6882 Loop time of 71.1806 on 1 procs for 1000 steps with 4000 atoms Performance: 1.214 ns/day, 19.772 hours/ns, 14.049 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.594 | 70.594 | 70.594 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14872 | 0.14872 | 0.14872 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39479 | 0.39479 | 0.39479 | 0.0 | 0.55 Other | | 0.04337 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33156e+06 ave 1.33156e+06 max 1.33156e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331564 Ave neighs/atom = 332.891 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.597561189603, Press = 2.09665032728007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17261.713 -17261.713 -17402.401 -17402.401 272.16971 272.16971 43813.596 43813.596 1527.6882 1527.6882 39000 -17260.632 -17260.632 -17401.056 -17401.056 271.66108 271.66108 43821.564 43821.564 1341.0955 1341.0955 Loop time of 69.5089 on 1 procs for 1000 steps with 4000 atoms Performance: 1.243 ns/day, 19.308 hours/ns, 14.387 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.997 | 68.997 | 68.997 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12824 | 0.12824 | 0.12824 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26995 | 0.26995 | 0.26995 | 0.0 | 0.39 Other | | 0.1134 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33155e+06 ave 1.33155e+06 max 1.33155e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331552 Ave neighs/atom = 332.888 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.639871528989, Press = 2.46178378432761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17260.632 -17260.632 -17401.056 -17401.056 271.66108 271.66108 43821.564 43821.564 1341.0955 1341.0955 40000 -17262.594 -17262.594 -17402.759 -17402.759 271.15725 271.15725 43845.021 43845.021 362.62881 362.62881 Loop time of 72.3472 on 1 procs for 1000 steps with 4000 atoms Performance: 1.194 ns/day, 20.096 hours/ns, 13.822 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.79 | 71.79 | 71.79 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10828 | 0.10828 | 0.10828 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42594 | 0.42594 | 0.42594 | 0.0 | 0.59 Other | | 0.023 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33166e+06 ave 1.33166e+06 max 1.33166e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331664 Ave neighs/atom = 332.916 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.700857973964, Press = 1.87505282731089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17262.594 -17262.594 -17402.759 -17402.759 271.15725 271.15725 43845.021 43845.021 362.62881 362.62881 41000 -17259.568 -17259.568 -17401.371 -17401.371 274.32746 274.32746 43849.307 43849.307 294.33932 294.33932 Loop time of 71.2908 on 1 procs for 1000 steps with 4000 atoms Performance: 1.212 ns/day, 19.803 hours/ns, 14.027 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.699 | 70.699 | 70.699 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14966 | 0.14966 | 0.14966 | 0.0 | 0.21 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.39897 | 0.39897 | 0.39897 | 0.0 | 0.56 Other | | 0.04339 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33018e+06 ave 1.33018e+06 max 1.33018e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330176 Ave neighs/atom = 332.544 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.702990380781, Press = 1.15276872063398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17259.568 -17259.568 -17401.371 -17401.371 274.32746 274.32746 43849.307 43849.307 294.33932 294.33932 42000 -17263.431 -17263.431 -17404.031 -17404.031 271.99991 271.99991 43857.824 43857.824 -232.76403 -232.76403 Loop time of 71.0606 on 1 procs for 1000 steps with 4000 atoms Performance: 1.216 ns/day, 19.739 hours/ns, 14.072 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.44 | 70.44 | 70.44 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18168 | 0.18168 | 0.18168 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39605 | 0.39605 | 0.39605 | 0.0 | 0.56 Other | | 0.0431 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33006e+06 ave 1.33006e+06 max 1.33006e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330058 Ave neighs/atom = 332.514 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.703259880128, Press = 1.19507002637728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17263.431 -17263.431 -17404.031 -17404.031 271.99991 271.99991 43857.824 43857.824 -232.76403 -232.76403 43000 -17257.812 -17257.812 -17402.888 -17402.888 280.65851 280.65851 43889.045 43889.045 -1222.4212 -1222.4212 Loop time of 70.3541 on 1 procs for 1000 steps with 4000 atoms Performance: 1.228 ns/day, 19.543 hours/ns, 14.214 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.706 | 69.706 | 69.706 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1488 | 0.1488 | 0.1488 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43601 | 0.43601 | 0.43601 | 0.0 | 0.62 Other | | 0.06334 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32932e+06 ave 1.32932e+06 max 1.32932e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329316 Ave neighs/atom = 332.329 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.743328525404, Press = 1.21651551396925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17257.812 -17257.812 -17402.888 -17402.888 280.65851 280.65851 43889.045 43889.045 -1222.4212 -1222.4212 44000 -17258.815 -17258.815 -17402.312 -17402.312 277.60435 277.60435 43951.664 43951.664 -3649.3609 -3649.3609 Loop time of 71.3799 on 1 procs for 1000 steps with 4000 atoms Performance: 1.210 ns/day, 19.828 hours/ns, 14.010 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.742 | 70.742 | 70.742 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11889 | 0.11889 | 0.11889 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.4553 | 0.4553 | 0.4553 | 0.0 | 0.64 Other | | 0.0633 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32747e+06 ave 1.32747e+06 max 1.32747e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327470 Ave neighs/atom = 331.868 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.768337494051, Press = 1.10704803940739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17258.815 -17258.815 -17402.312 -17402.312 277.60435 277.60435 43951.664 43951.664 -3649.3609 -3649.3609 45000 -17262.471 -17262.471 -17402.439 -17402.439 270.77731 270.77731 43917.6 43917.6 -2311.3735 -2311.3735 Loop time of 71.0515 on 1 procs for 1000 steps with 4000 atoms Performance: 1.216 ns/day, 19.737 hours/ns, 14.074 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.451 | 70.451 | 70.451 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12893 | 0.12893 | 0.12893 | 0.0 | 0.18 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.41808 | 0.41808 | 0.41808 | 0.0 | 0.59 Other | | 0.05325 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32517e+06 ave 1.32517e+06 max 1.32517e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1325174 Ave neighs/atom = 331.293 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.780446670687, Press = -0.0981575314060578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17262.471 -17262.471 -17402.439 -17402.439 270.77731 270.77731 43917.6 43917.6 -2311.3735 -2311.3735 46000 -17259.747 -17259.747 -17400.408 -17400.408 272.11857 272.11857 43885.132 43885.132 -867.66874 -867.66874 Loop time of 71.0597 on 1 procs for 1000 steps with 4000 atoms Performance: 1.216 ns/day, 19.739 hours/ns, 14.073 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.333 | 70.333 | 70.333 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14839 | 0.14839 | 0.14839 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.51518 | 0.51518 | 0.51518 | 0.0 | 0.72 Other | | 0.06299 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32643e+06 ave 1.32643e+06 max 1.32643e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1326430 Ave neighs/atom = 331.608 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.749740441605, Press = 0.0718137640384044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17259.747 -17259.747 -17400.408 -17400.408 272.11857 272.11857 43885.132 43885.132 -867.66874 -867.66874 47000 -17262.498 -17262.498 -17402.665 -17402.665 271.16279 271.16279 43849.323 43849.323 178.07211 178.07211 Loop time of 77.5073 on 1 procs for 1000 steps with 4000 atoms Performance: 1.115 ns/day, 21.530 hours/ns, 12.902 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.894 | 76.894 | 76.894 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14586 | 0.14586 | 0.14586 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40438 | 0.40438 | 0.40438 | 0.0 | 0.52 Other | | 0.06303 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3285e+06 ave 1.3285e+06 max 1.3285e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328498 Ave neighs/atom = 332.125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.761104690581, Press = 0.0191787487327683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17262.498 -17262.498 -17402.665 -17402.665 271.16279 271.16279 43849.323 43849.323 178.07211 178.07211 48000 -17259.428 -17259.428 -17400.635 -17400.635 273.17517 273.17517 43824.431 43824.431 1322.4213 1322.4213 Loop time of 81.4219 on 1 procs for 1000 steps with 4000 atoms Performance: 1.061 ns/day, 22.617 hours/ns, 12.282 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.826 | 80.826 | 80.826 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.109 | 0.109 | 0.109 | 0.0 | 0.13 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.42363 | 0.42363 | 0.42363 | 0.0 | 0.52 Other | | 0.06319 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32959e+06 ave 1.32959e+06 max 1.32959e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329590 Ave neighs/atom = 332.397 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.815188297396, Press = -0.00798517659506173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17259.428 -17259.428 -17400.635 -17400.635 273.17517 273.17517 43824.431 43824.431 1322.4213 1322.4213 49000 -17258.222 -17258.222 -17402.445 -17402.445 279.00935 279.00935 43817.551 43817.551 1514.3919 1514.3919 Loop time of 80.4116 on 1 procs for 1000 steps with 4000 atoms Performance: 1.074 ns/day, 22.337 hours/ns, 12.436 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.868 | 79.868 | 79.868 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20821 | 0.20821 | 0.20821 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29276 | 0.29276 | 0.29276 | 0.0 | 0.36 Other | | 0.04295 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33178e+06 ave 1.33178e+06 max 1.33178e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331782 Ave neighs/atom = 332.945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.83263592179, Press = 0.510673233720861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17258.222 -17258.222 -17402.445 -17402.445 279.00935 279.00935 43817.551 43817.551 1514.3919 1514.3919 50000 -17261.447 -17261.447 -17400.772 -17400.772 269.53349 269.53349 43813.421 43813.421 1659.9304 1659.9304 Loop time of 84.6919 on 1 procs for 1000 steps with 4000 atoms Performance: 1.020 ns/day, 23.526 hours/ns, 11.808 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.035 | 84.035 | 84.035 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16838 | 0.16838 | 0.16838 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40533 | 0.40533 | 0.40533 | 0.0 | 0.48 Other | | 0.0828 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33167e+06 ave 1.33167e+06 max 1.33167e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331674 Ave neighs/atom = 332.918 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.864395188225, Press = 0.937399615221443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17261.447 -17261.447 -17400.772 -17400.772 269.53349 269.53349 43813.421 43813.421 1659.9304 1659.9304 51000 -17261.476 -17261.476 -17404.084 -17404.084 275.88501 275.88501 43834.21 43834.21 648.08779 648.08779 Loop time of 84.4743 on 1 procs for 1000 steps with 4000 atoms Performance: 1.023 ns/day, 23.465 hours/ns, 11.838 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.708 | 83.708 | 83.708 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1897 | 0.1897 | 0.1897 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.53379 | 0.53379 | 0.53379 | 0.0 | 0.63 Other | | 0.043 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33229e+06 ave 1.33229e+06 max 1.33229e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1332290 Ave neighs/atom = 333.072 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.887786685569, Press = 1.29789840152336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17261.476 -17261.476 -17404.084 -17404.084 275.88501 275.88501 43834.21 43834.21 648.08779 648.08779 52000 -17258.714 -17258.714 -17400.628 -17400.628 274.54154 274.54154 43855.916 43855.916 16.208798 16.208798 Loop time of 83.2475 on 1 procs for 1000 steps with 4000 atoms Performance: 1.038 ns/day, 23.124 hours/ns, 12.012 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.66 | 82.66 | 82.66 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12172 | 0.12172 | 0.12172 | 0.0 | 0.15 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.42308 | 0.42308 | 0.42308 | 0.0 | 0.51 Other | | 0.04303 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33032e+06 ave 1.33032e+06 max 1.33032e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330324 Ave neighs/atom = 332.581 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.923275048702, Press = 1.2802074702932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17258.714 -17258.714 -17400.628 -17400.628 274.54154 274.54154 43855.916 43855.916 16.208798 16.208798 53000 -17257.549 -17257.549 -17402.258 -17402.258 279.9488 279.9488 43874.179 43874.179 -659.82093 -659.82093 Loop time of 78.943 on 1 procs for 1000 steps with 4000 atoms Performance: 1.094 ns/day, 21.929 hours/ns, 12.667 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.295 | 78.295 | 78.295 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14788 | 0.14788 | 0.14788 | 0.0 | 0.19 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.41682 | 0.41682 | 0.41682 | 0.0 | 0.53 Other | | 0.08318 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32974e+06 ave 1.32974e+06 max 1.32974e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329738 Ave neighs/atom = 332.435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.914591661738, Press = 1.45280298052922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17257.549 -17257.549 -17402.258 -17402.258 279.9488 279.9488 43874.179 43874.179 -659.82093 -659.82093 54000 -17259.771 -17259.771 -17400.821 -17400.821 272.86994 272.86994 43890.178 43890.178 -1293.0402 -1293.0402 Loop time of 79.4198 on 1 procs for 1000 steps with 4000 atoms Performance: 1.088 ns/day, 22.061 hours/ns, 12.591 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.706 | 78.706 | 78.706 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14755 | 0.14755 | 0.14755 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46369 | 0.46369 | 0.46369 | 0.0 | 0.58 Other | | 0.103 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32939e+06 ave 1.32939e+06 max 1.32939e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329394 Ave neighs/atom = 332.349 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.95849510898, Press = 1.4101076354238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17259.771 -17259.771 -17400.821 -17400.821 272.86994 272.86994 43890.178 43890.178 -1293.0402 -1293.0402 55000 -17259.453 -17259.453 -17400.459 -17400.459 272.78568 272.78568 43918.078 43918.078 -2285.2385 -2285.2385 Loop time of 81.1986 on 1 procs for 1000 steps with 4000 atoms Performance: 1.064 ns/day, 22.555 hours/ns, 12.315 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.494 | 80.494 | 80.494 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18804 | 0.18804 | 0.18804 | 0.0 | 0.23 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.42346 | 0.42346 | 0.42346 | 0.0 | 0.52 Other | | 0.09295 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32773e+06 ave 1.32773e+06 max 1.32773e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327730 Ave neighs/atom = 331.933 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.977222998278, Press = 1.03184489699977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17259.453 -17259.453 -17400.459 -17400.459 272.78568 272.78568 43918.078 43918.078 -2285.2385 -2285.2385 56000 -17259.413 -17259.413 -17402.205 -17402.205 276.24077 276.24077 43899.495 43899.495 -1718.4797 -1718.4797 Loop time of 78.9954 on 1 procs for 1000 steps with 4000 atoms Performance: 1.094 ns/day, 21.943 hours/ns, 12.659 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.296 | 78.296 | 78.296 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14783 | 0.14783 | 0.14783 | 0.0 | 0.19 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.48853 | 0.48853 | 0.48853 | 0.0 | 0.62 Other | | 0.06274 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32709e+06 ave 1.32709e+06 max 1.32709e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327094 Ave neighs/atom = 331.774 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.028140805057, Press = 0.554352058164681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17259.413 -17259.413 -17402.205 -17402.205 276.24077 276.24077 43899.495 43899.495 -1718.4797 -1718.4797 57000 -17258.696 -17258.696 -17400.378 -17400.378 274.0927 274.0927 43881.688 43881.688 -843.83236 -843.83236 Loop time of 81.155 on 1 procs for 1000 steps with 4000 atoms Performance: 1.065 ns/day, 22.543 hours/ns, 12.322 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.452 | 80.452 | 80.452 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1275 | 0.1275 | 0.1275 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.53277 | 0.53277 | 0.53277 | 0.0 | 0.66 Other | | 0.04287 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32749e+06 ave 1.32749e+06 max 1.32749e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327488 Ave neighs/atom = 331.872 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.02891311663, Press = 0.495590804309536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17258.696 -17258.696 -17400.378 -17400.378 274.0927 274.0927 43881.688 43881.688 -843.83236 -843.83236 58000 -17266.553 -17266.553 -17405.21 -17405.21 268.24033 268.24033 43872.648 43872.648 -903.82499 -903.82499 Loop time of 79.9146 on 1 procs for 1000 steps with 4000 atoms Performance: 1.081 ns/day, 22.198 hours/ns, 12.513 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.098 | 79.098 | 79.098 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22773 | 0.22773 | 0.22773 | 0.0 | 0.28 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.52646 | 0.52646 | 0.52646 | 0.0 | 0.66 Other | | 0.06283 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32903e+06 ave 1.32903e+06 max 1.32903e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329028 Ave neighs/atom = 332.257 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.01067707683, Press = 0.707056571815585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17266.553 -17266.553 -17405.21 -17405.21 268.24033 268.24033 43872.648 43872.648 -903.82499 -903.82499 59000 -17259.846 -17259.846 -17402.987 -17402.987 276.91633 276.91633 43883.108 43883.108 -1135.8073 -1135.8073 Loop time of 81.2605 on 1 procs for 1000 steps with 4000 atoms Performance: 1.063 ns/day, 22.572 hours/ns, 12.306 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.596 | 80.596 | 80.596 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20818 | 0.20818 | 0.20818 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37348 | 0.37348 | 0.37348 | 0.0 | 0.46 Other | | 0.08287 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32864e+06 ave 1.32864e+06 max 1.32864e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328640 Ave neighs/atom = 332.16 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 43855.1531798106 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0